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-752580
|
mp-752580
|
RbNO2
|
# generated using pymatgen
data_RbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78213902
_cell_length_b 5.78213902
_cell_length_c 7.65195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998882
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNO2
_chemical_formula_sum 'Rb3 N3 O6'
_cell_volume 221.55425239
_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
Rb Rb0 1 0.00000000 0.70136800 0.66666700 1
Rb Rb1 1 0.29863200 0.29863200 0.00000000 1
Rb Rb2 1 0.70136800 0.00000000 0.33333300 1
N N3 1 0.00000000 0.68510000 0.16666700 1
N N4 1 0.31490000 0.31490000 0.50000000 1
N N5 1 0.68510000 0.00000000 0.83333300 1
O O6 1 0.11948700 0.62649500 0.28300200 1
O O7 1 0.50700800 0.88051300 0.94966800 1
O O8 1 0.37350500 0.49299200 0.61633500 1
O O9 1 0.49299200 0.37350500 0.38366500 1
O O10 1 0.62649500 0.11948700 0.71699800 1
O O11 1 0.88051300 0.50700800 0.05033200 1
|
# generated using pymatgen
data_RbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78213902
_cell_length_b 5.78213902
_cell_length_c 7.65195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNO2
_chemical_formula_sum 'Rb3 N3 O6'
_cell_volume 221.55422721
_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
Rb Rb0 1 0.00000000 0.70136800 0.66666667 1.0
Rb Rb1 1 0.29863200 0.29863200 0.00000000 1.0
Rb Rb2 1 0.70136800 0.00000000 0.33333333 1.0
N N3 1 0.00000000 0.68510000 0.16666667 1.0
N N4 1 0.31490000 0.31490000 0.50000000 1.0
N N5 1 0.68510000 0.00000000 0.83333333 1.0
O O6 1 0.11948700 0.62649500 0.28300200 1.0
O O7 1 0.50700800 0.88051300 0.94966867 1.0
O O8 1 0.37350500 0.49299200 0.61633533 1.0
O O9 1 0.49299200 0.37350500 0.38366467 1.0
O O10 1 0.62649500 0.11948700 0.71699800 1.0
O O11 1 0.88051300 0.50700800 0.05033133 1.0
|
[
[
3.754436014355969,
3.5120855294969786,
2.5506513333333363
],
[
1.1643379669357161,
5.007478997469201,
1.5028574808677196e-15
],
[
0.86336601580675,
1.4953934679722225,
5.101302666666668
],
[
-1.9806720560060727,
3.43062386116615,
6.376625782682
],
[
1.070274113462919,
5.007478997469201,
3.8259770000000013
],
[
0.9103979425431485,
1.5768551363030512,
1.2753282173180016
],
[
3.6254538174406945,
2.538831911548865,
5.486435714092002
],
[
1.7707196616414265,
1.8703184429497342,
0.3851381487280021
],
[
3.2770365165655364,
0.5983286429706024,
2.9357869314100014
],
[
0.3859665180163145,
4.409150354498599,
4.716167068590002
],
[
0.7343838188914743,
2.4686470859203364,
2.1655182859080004
],
[
-1.1203503369077945,
3.1371605545194674,
7.266815851272
]
] |
[
[
5.78213999709844,
0,
1.6379469532603695e-15
],
[
-2.8910699985492228,
5.007478997469201,
3.540539021534007e-16
],
[
0,
0,
7.651954
]
] |
[
37,
37,
37,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.256621
| 2.3747
| 0.011657
| 152
| 152
|
[
"N",
"O",
"Rb"
] |
mp-1029258
|
mp-1029258
|
Ca(ZnN)2
|
# generated using pymatgen
data_Ca(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47922814
_cell_length_b 3.47922814
_cell_length_c 6.04689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnN)2
_chemical_formula_sum 'Ca1 Zn2 N2'
_cell_volume 63.39115244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Zn Zn1 1 0.66666700 0.33333300 0.13926100 1
Zn Zn2 1 0.33333300 0.66666700 0.86073900 1
N N3 1 0.66666700 0.33333300 0.75878000 1
N N4 1 0.33333300 0.66666700 0.24122000 1
|
# generated using pymatgen
data_Ca(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47922814
_cell_length_b 3.47922814
_cell_length_c 6.04689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnN)2
_chemical_formula_sum 'Ca1 Zn2 N2'
_cell_volume 63.39115404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.13926100 1.0
Zn Zn2 1 0.33333333 0.66666667 0.86073900 1.0
N N3 1 0.66666667 0.33333333 0.75878000 1.0
N N4 1 0.33333333 0.66666667 0.24122000 1.0
|
[
[
0,
0,
3.023446
],
[
3.546999700676281e-17,
2.00873333093174,
5.204795773188001
],
[
1.7396139979537342,
1.0043666654658698,
0.8420962268120005
],
[
3.546999700676281e-17,
2.00873333093174,
1.4586312882400003
],
[
1.7396139979537342,
1.0043666654658698,
4.58826071176
]
] |
[
[
3.4792279959074675,
0,
9.85585077229979e-16
],
[
-1.7396139979537344,
3.0130999963976106,
2.1304128025771994e-16
],
[
0,
0,
6.046892
]
] |
[
20,
30,
30,
7,
7
] |
[
1,
1,
1
] | -0.522983
| 0.6376
| 0
| 164
| 164
|
[
"Ca",
"Zn",
"N"
] |
mp-20042
|
mp-20042
|
TlInS2
|
# generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90852034
_cell_length_b 3.90852034
_cell_length_c 15.03170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000570
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInS2
_chemical_formula_sum 'Tl2 In2 S4'
_cell_volume 198.86744292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Tl Tl1 1 0.33333300 0.66666700 0.25000000 1
In In2 1 0.00000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.90371300 1
S S5 1 0.66666700 0.33333300 0.40371300 1
S S6 1 0.33333300 0.66666700 0.59628700 1
S S7 1 0.66666700 0.33333300 0.09628700 1
|
# generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90852034
_cell_length_b 3.90852034
_cell_length_c 15.03170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInS2
_chemical_formula_sum 'Tl2 In2 S4'
_cell_volume 198.86745467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Tl Tl1 1 0.33333333 0.66666667 0.25000000 1.0
In In2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.90371300 1.0
S S5 1 0.66666667 0.33333333 0.40371300 1.0
S S6 1 0.33333333 0.66666667 0.59628700 1.0
S S7 1 0.66666667 0.33333333 0.09628700 1.0
|
[
[
-1.106837584669362e-15,
2.2565853352378458,
3.7579270000000022
],
[
1.9542600016297944,
1.1282926676189227,
11.273781000000001
],
[
0,
0,
7.515854
],
[
0,
0,
0
],
[
1.9542600016297944,
1.1282926676189227,
1.447358068196001
],
[
-1.106837584669362e-15,
2.2565853352378458,
8.963212068196
],
[
1.9542600016297944,
1.1282926676189227,
6.068495931804002
],
[
-1.106837584669362e-15,
2.2565853352378458,
13.584349931804
]
] |
[
[
3.9085200032595897,
0,
1.1071936055351207e-15
],
[
-1.9542600016297964,
3.384878002856768,
2.3932784618916623e-16
],
[
0,
0,
15.031708
]
] |
[
81,
81,
49,
49,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.763494
| 0.7242
| 0.012582
| 194
| 194
|
[
"In",
"S",
"Tl"
] |
mp-1186610
|
mp-1186610
|
PmNdMg2
|
# generated using pymatgen
data_PmNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48493679
_cell_length_b 5.48493679
_cell_length_c 5.48493679
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNdMg2
_chemical_formula_sum 'Pm1 Nd1 Mg2'
_cell_volume 116.68093045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PmNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75687200
_cell_length_b 7.75687200
_cell_length_c 7.75687200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNdMg2
_chemical_formula_sum 'Pm4 Nd4 Mg8'
_cell_volume 466.72372128
_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 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.1667297321945824,
2.2392160678198474,
5.484936789999999
],
[
1.583364866097293,
1.1196080339099237,
2.7424683950000004
],
[
4.750094598291874,
3.358824101729772,
8.227405184999999
]
] |
[
[
4.750094598291873,
0,
2.7424683950000004
],
[
1.583364866097291,
4.4784321356396966,
2.7424683950000004
],
[
0,
0,
5.484936789999999
]
] |
[
61,
60,
12,
12
] |
[
1,
1,
1
] | -0.100821
| 0
| 0.005986
| 225
| 225
|
[
"Mg",
"Nd",
"Pm"
] |
mp-567694
|
mp-567694
|
La2C2Cl
|
# generated using pymatgen
data_La2C2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82088820
_cell_length_b 7.82088820
_cell_length_c 6.77877636
_cell_angle_alpha 78.99258389
_cell_angle_beta 78.99258389
_cell_angle_gamma 31.43493348
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2C2Cl
_chemical_formula_sum 'La4 C4 Cl2'
_cell_volume 211.94672903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54912000 0.15229100 0.15140300 1
La La1 1 0.15229100 0.54912000 0.65140300 1
La La2 1 0.45088000 0.84770900 0.84859700 1
La La3 1 0.84770900 0.45088000 0.34859700 1
C C4 1 0.35862900 0.08679400 0.47332000 1
C C5 1 0.91320600 0.64137100 0.02668000 1
C C6 1 0.64137100 0.91320600 0.52668000 1
C C7 1 0.08679400 0.35862900 0.97332000 1
Cl Cl8 1 0.78675500 0.21324500 0.75000000 1
Cl Cl9 1 0.21324500 0.78675500 0.25000000 1
|
# generated using pymatgen
data_La2C2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.05691800
_cell_length_b 4.23726200
_cell_length_c 6.77877636
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.44064080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2C2Cl
_chemical_formula_sum 'La8 C8 Cl4'
_cell_volume 423.89345801
_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 0.64929450 0.80158550 0.15140300 1.0
La La1 1 0.64929450 0.19841450 0.65140300 1.0
La La2 1 0.85070550 0.69841450 0.84859700 1.0
La La3 1 0.85070550 0.30158550 0.34859700 1.0
La La4 1 0.14929450 0.30158550 0.15140300 1.0
La La5 1 0.14929450 0.69841450 0.65140300 1.0
La La6 1 0.35070550 0.19841450 0.84859700 1.0
La La7 1 0.35070550 0.80158550 0.34859700 1.0
C C8 1 0.77728850 0.86408250 0.47332000 1.0
C C9 1 0.72271150 0.36408250 0.02668000 1.0
C C10 1 0.72271150 0.63591750 0.52668000 1.0
C C11 1 0.77728850 0.13591750 0.97332000 1.0
C C12 1 0.27728850 0.36408250 0.47332000 1.0
C C13 1 0.22271150 0.86408250 0.02668000 1.0
C C14 1 0.22271150 0.13591750 0.52668000 1.0
C C15 1 0.27728850 0.63591750 0.97332000 1.0
Cl Cl16 1 0.00000000 0.21324500 0.75000000 1.0
Cl Cl17 1 0.00000000 0.78675500 0.25000000 1.0
Cl Cl18 1 0.50000000 0.71324500 0.75000000 1.0
Cl Cl19 1 0.50000000 0.28675500 0.25000000 1.0
|
[
[
3.402511578409569,
1.0059347039049407,
1.1662268607285724
],
[
1.6017942203994318,
4.327978203389565,
0.9745700298257733
],
[
0.3120751385608559,
5.638152295064306,
4.212500069579205
],
[
2.1127924965709943,
2.316108795579682,
4.404156900482005
],
[
3.5524072634703248,
3.144779258352124,
2.676438466905696
],
[
1.4530678569407274,
0.17726424113249928,
3.0374194671406083
],
[
0.16217945350010063,
3.4993077406171222,
2.7022884634020854
],
[
2.2615188600296983,
6.466822757836747,
2.3413074631671718
],
[
2.935857339559926,
4.983065249226935,
-1.8738101231299826
],
[
0.7787293774104996,
1.6610217497423116,
-0.5683511465622363
]
] |
[
[
4.07882742027226,
0,
-1.1478484794128092
],
[
-0.3642407033018343,
6.644086998969247,
-1.2943127902794107
],
[
0,
0,
7.8208882
]
] |
[
57,
57,
57,
57,
6,
6,
6,
6,
17,
17
] |
[
1,
1,
1
] | -1.064613
| 0
| 0
| 15
| 15
|
[
"C",
"Cl",
"La"
] |
mp-5836
|
mp-5836
|
ThSiO4
|
# generated using pymatgen
data_ThSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00445734
_cell_length_b 6.00445734
_cell_length_c 6.00445734
_cell_angle_alpha 106.30319597
_cell_angle_beta 106.30319597
_cell_angle_gamma 116.01200808
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSiO4
_chemical_formula_sum 'Th2 Si2 O8'
_cell_volume 165.00077764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.34290000 0.16643000 0.17647000 1
O O5 1 0.41643000 0.73996000 0.32353000 1
O O6 1 0.41643000 0.09290000 0.67647000 1
O O7 1 0.98996000 0.16643000 0.82353000 1
O O8 1 0.83357000 0.65710000 0.82353000 1
O O9 1 0.26004000 0.58357000 0.67647000 1
O O10 1 0.90710000 0.58357000 0.32353000 1
O O11 1 0.83357000 0.01004000 0.17647000 1
|
# generated using pymatgen
data_ThSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20174400
_cell_length_b 7.20174400
_cell_length_c 6.36268800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSiO4
_chemical_formula_sum 'Th4 Si4 O16'
_cell_volume 330.00155498
_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 0.50000000 0.25000000 1.0
Th Th1 1 0.50000000 0.50000000 0.00000000 1.0
Th Th2 1 0.50000000 0.00000000 0.75000000 1.0
Th Th3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.75000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
Si Si6 1 0.50000000 0.00000000 0.25000000 1.0
Si Si7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.17647000 0.08357000 1.0
O O9 1 0.32353000 0.50000000 0.33357000 1.0
O O10 1 0.17647000 0.00000000 0.83357000 1.0
O O11 1 0.50000000 0.82353000 0.08357000 1.0
O O12 1 0.82353000 0.50000000 0.91643000 1.0
O O13 1 0.50000000 0.67647000 0.66643000 1.0
O O14 1 0.00000000 0.82353000 0.16643000 1.0
O O15 1 0.17647000 0.50000000 0.91643000 1.0
O O16 1 0.00000000 0.67647000 0.58357000 1.0
O O17 1 0.82353000 0.00000000 0.83357000 1.0
O O18 1 0.67647000 0.50000000 0.33357000 1.0
O O19 1 0.00000000 0.32353000 0.58357000 1.0
O O20 1 0.32353000 0.00000000 0.41643000 1.0
O O21 1 0.00000000 0.17647000 0.16643000 1.0
O O22 1 0.50000000 0.32353000 0.66643000 1.0
O O23 1 0.67647000 0.00000000 0.41643000 1.0
|
[
[
1.2631917497452418,
2.384143612544916,
4.318884595102223
],
[
-0.986720333978612,
3.5762154188173745,
1.316655924915308
],
[
0,
0,
0
],
[
3.5131038334690956,
1.192071806272458,
1.3166559252891383
],
[
1.0889180747632423,
3.9747011822181313,
2.4322180295074616
],
[
0.42717393269838283,
4.325313341878986,
-0.5700106405475149
],
[
2.5214693048969403,
1.2399454100123601,
2.639869233587531
],
[
-2.640099004615627,
3.974701182218132,
-0.3623594368412746
],
[
-2.2449978891303104,
4.7204136213499295,
2.995671286429999
],
[
2.9165704203822576,
1.9856578491441588,
-0.006557383141194784
],
[
-0.8124466589966127,
1.985657849144158,
3.20332249051007
],
[
-0.15070251693175254,
1.6350456894833034,
0.20109382056504496
]
] |
[
[
5.76301591719295,
0,
-1.6855727445239468
],
[
-3.2366324177024666,
4.768287225089832,
-1.6855727452716067
],
[
0,
0,
6.00445734
]
] |
[
90,
90,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.826332
| 4.8735
| 0
| 141
| 141
|
[
"Th",
"Si",
"O"
] |
mp-977588
|
mp-977588
|
LuNiSn
|
# generated using pymatgen
data_LuNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44275400
_cell_length_b 6.95805000
_cell_length_c 7.59485000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn
_chemical_formula_sum 'Lu4 Ni4 Sn4'
_cell_volume 234.77887251
_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 0.51221500 0.20170300 1
Lu Lu1 1 0.25000000 0.01221500 0.29829700 1
Lu Lu2 1 0.75000000 0.98778500 0.70170300 1
Lu Lu3 1 0.75000000 0.48778500 0.79829700 1
Ni Ni4 1 0.75000000 0.20446800 0.08202700 1
Ni Ni5 1 0.75000000 0.70446800 0.41797300 1
Ni Ni6 1 0.25000000 0.29553200 0.58202700 1
Ni Ni7 1 0.25000000 0.79553200 0.91797300 1
Sn Sn8 1 0.75000000 0.80902800 0.08857200 1
Sn Sn9 1 0.75000000 0.30902800 0.41142800 1
Sn Sn10 1 0.25000000 0.69097200 0.58857200 1
Sn Sn11 1 0.25000000 0.19097200 0.91142800 1
|
# generated using pymatgen
data_LuNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44275400
_cell_length_b 6.95805000
_cell_length_c 7.59485000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn
_chemical_formula_sum 'Lu4 Ni4 Sn4'
_cell_volume 234.77887251
_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 0.51221500 0.79829700 1.0
Lu Lu1 1 0.25000000 0.01221500 0.70170300 1.0
Lu Lu2 1 0.75000000 0.98778500 0.29829700 1.0
Lu Lu3 1 0.75000000 0.48778500 0.20170300 1.0
Ni Ni4 1 0.75000000 0.20446800 0.91797300 1.0
Ni Ni5 1 0.75000000 0.70446800 0.58202700 1.0
Ni Ni6 1 0.25000000 0.29553200 0.41797300 1.0
Ni Ni7 1 0.25000000 0.79553200 0.08202700 1.0
Sn Sn8 1 0.75000000 0.80902800 0.91142800 1.0
Sn Sn9 1 0.75000000 0.30902800 0.58857200 1.0
Sn Sn10 1 0.25000000 0.69097200 0.41142800 1.0
Sn Sn11 1 0.25000000 0.19097200 0.08857200 1.0
|
[
[
1.1106884999999997,
3.56401758075,
1.5319040295500002
],
[
1.1106885,
0.08499258075,
2.26552097045
],
[
3.3320654999999992,
6.87305741925,
5.32932902955
],
[
3.3320654999999997,
3.39403241925,
6.06294597045
],
[
3.3320654999999997,
1.4226985674000001,
0.6229827609500003
],
[
3.3320654999999992,
4.9017235674,
3.1744422390500002
],
[
1.1106884999999997,
2.0563264326,
4.42040776095
],
[
1.1106884999999995,
5.5353514326,
6.971867239050001
],
[
3.3320654999999992,
5.6292572754,
0.6726910542000005
],
[
3.3320654999999997,
2.1502322754,
3.1247339458000005
],
[
1.1106884999999997,
4.8078177246000005,
4.4701160542
],
[
1.1106885,
1.3287927246,
6.922158945800001
]
] |
[
[
4.442754,
0,
2.72040223274955e-16
],
[
-4.2605768304036207e-16,
6.95805,
4.2605768304036207e-16
],
[
0,
0,
7.59485
]
] |
[
71,
71,
71,
71,
28,
28,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.653941
| 0
| 0
| 62
| 62
|
[
"Lu",
"Ni",
"Sn"
] |
mp-971720
|
mp-971720
|
ZnGa3
|
# generated using pymatgen
data_ZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16121800
_cell_length_b 4.16121800
_cell_length_c 4.16121800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGa3
_chemical_formula_sum 'Zn1 Ga3'
_cell_volume 72.05454918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16121800
_cell_length_b 4.16121800
_cell_length_c 4.16121800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGa3
_chemical_formula_sum 'Zn1 Ga3'
_cell_volume 72.05454918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.2740055760635877e-16,
2.080609,
2.080609
],
[
2.080609,
0,
2.080609
],
[
2.080609,
2.080609,
2.5480111521271754e-16
]
] |
[
[
4.161218,
0,
2.5480111521271754e-16
],
[
-2.5480111521271754e-16,
4.161218,
2.5480111521271754e-16
],
[
0,
0,
4.161218
]
] |
[
30,
31,
31,
31
] |
[
1,
1,
1
] | 0.036024
| 0
| 0.036024
| 221
| 221
|
[
"Zn",
"Ga"
] |
mp-753034
|
mp-753034
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61463700
_cell_length_b 4.62036400
_cell_length_c 8.74836300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 186.52649537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75746600 0.98150300 0.18074800 1
V V1 1 0.77438900 0.03322100 0.50000000 1
V V2 1 0.75746600 0.98150300 0.81925200 1
V V3 1 0.24253400 0.48150300 0.31925200 1
V V4 1 0.22561100 0.53322100 0.00000000 1
V V5 1 0.24253400 0.48150300 0.68074800 1
O O6 1 0.95335500 0.79657100 0.33508300 1
O O7 1 0.95335500 0.79657100 0.66491700 1
O O8 1 0.93777800 0.81051300 0.00000000 1
O O9 1 0.04664500 0.29657100 0.16491700 1
O O10 1 0.06222200 0.31051300 0.50000000 1
O O11 1 0.04664500 0.29657100 0.83508300 1
O O12 1 0.44900700 0.70003100 0.16492300 1
O O13 1 0.44900700 0.70003100 0.83507700 1
O O14 1 0.55099300 0.20003100 0.33507700 1
O O15 1 0.55099300 0.20003100 0.66492300 1
F F16 1 0.45048400 0.69980200 0.50000000 1
F F17 1 0.54951600 0.19980200 0.00000000 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61463700
_cell_length_b 4.62036400
_cell_length_c 8.74836300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 186.52649537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75746600 0.98150300 0.18074800 1.0
V V1 1 0.77438900 0.03322100 0.50000000 1.0
V V2 1 0.75746600 0.98150300 0.81925200 1.0
V V3 1 0.24253400 0.48150300 0.31925200 1.0
V V4 1 0.22561100 0.53322100 0.00000000 1.0
V V5 1 0.24253400 0.48150300 0.68074800 1.0
O O6 1 0.95335500 0.79657100 0.33508300 1.0
O O7 1 0.95335500 0.79657100 0.66491700 1.0
O O8 1 0.93777800 0.81051300 0.00000000 1.0
O O9 1 0.04664500 0.29657100 0.16491700 1.0
O O10 1 0.06222200 0.31051300 0.50000000 1.0
O O11 1 0.04664500 0.29657100 0.83508300 1.0
O O12 1 0.44900700 0.70003100 0.16492300 1.0
O O13 1 0.44900700 0.70003100 0.83507700 1.0
O O14 1 0.55099300 0.20003100 0.33507700 1.0
O O15 1 0.55099300 0.20003100 0.66492300 1.0
F F16 1 0.45048400 0.69980200 0.50000000 1.0
F F17 1 0.54951600 0.19980200 0.00000000 1.0
|
[
[
3.4954306298419997,
4.5349011270920006,
1.5812491155240003
],
[
3.573524131793,
0.15349311244400002,
4.3741815
],
[
3.4954306298419997,
4.5349011270920006,
7.167113884476
],
[
1.1192063701579997,
2.2247191270920004,
2.792932384476
],
[
1.0411128682069999,
2.4636751124439997,
2.1460636910971815e-16
],
[
1.1192063701579997,
2.2247191270920004,
5.955430615524
],
[
4.3993872571349995,
3.6804479718440004,
2.9314277191290006
],
[
4.3993872571349995,
3.6804479718440004,
5.816935280871
],
[
4.327505056586,
3.7448650867320006,
4.942901128773525e-16
],
[
0.21524974286499993,
1.370265971844,
1.442753780871
],
[
0.2871319434139999,
1.434683086732,
4.3741815
],
[
0.21524974286499993,
1.370265971844,
7.305609219129
],
[
2.072004315459,
3.234398031284,
1.4428062710490002
],
[
2.072004315459,
3.234398031284,
7.305556728950999
],
[
2.5426326845409997,
0.924216031284,
2.931375228951
],
[
2.5426326845409997,
0.924216031284,
5.816987771049
],
[
2.078820134308,
3.2333399679280004,
4.3741815
],
[
2.535816865692,
0.9231579679280001,
2.118011229161991e-16
]
] |
[
[
4.614637,
0,
2.825650215638472e-16
],
[
-2.829156991747831e-16,
4.620364,
2.829156991747831e-16
],
[
0,
0,
8.748363
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.543751
| 0
| 0.063227
| 31
| 31
|
[
"F",
"O",
"V"
] |
mp-1220657
|
mp-1220657
|
Nb3S5
|
# generated using pymatgen
data_Nb3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86418700
_cell_length_b 7.19049314
_cell_length_c 7.95103457
_cell_angle_alpha 108.06172063
_cell_angle_beta 97.09473806
_cell_angle_gamma 105.81044074
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3S5
_chemical_formula_sum 'Nb6 S10'
_cell_volume 298.65470595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.67451900 0.52098400 0.98359400 1
Nb Nb1 1 0.00239800 0.99455500 0.00192000 1
Nb Nb2 1 0.59780600 0.20383500 0.20395000 1
Nb Nb3 1 0.19709400 0.39798600 0.39743300 1
Nb Nb4 1 0.79486200 0.59753400 0.60564700 1
Nb Nb5 1 0.40090400 0.79366300 0.80078000 1
S S6 1 0.23212100 0.04651000 0.30491300 1
S S7 1 0.05208300 0.64093000 0.90603600 1
S S8 1 0.83067000 0.24594300 0.50197800 1
S S9 1 0.63187300 0.85555800 0.11600200 1
S S10 1 0.41434600 0.42565500 0.69170000 1
S S11 1 0.90130700 0.55949500 0.29814400 1
S S12 1 0.70249700 0.15425300 0.89547100 1
S S13 1 0.50122800 0.75408500 0.50024700 1
S S14 1 0.30099700 0.35615700 0.09450200 1
S S15 1 0.09809500 0.95045600 0.69928300 1
|
# generated using pymatgen
data_Nb3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86418700
_cell_length_b 7.19049314
_cell_length_c 7.95103457
_cell_angle_alpha 108.06172063
_cell_angle_beta 97.09473806
_cell_angle_gamma 105.81044074
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3S5
_chemical_formula_sum 'Nb6 S10'
_cell_volume 298.65470615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.67451900 0.52098400 0.98359400 1.0
Nb Nb1 1 0.00239800 0.99455500 0.00192000 1.0
Nb Nb2 1 0.59780600 0.20383500 0.20395000 1.0
Nb Nb3 1 0.19709400 0.39798600 0.39743300 1.0
Nb Nb4 1 0.79486200 0.59753400 0.60564700 1.0
Nb Nb5 1 0.40090400 0.79366300 0.80078000 1.0
S S6 1 0.23212100 0.04651000 0.30491300 1.0
S S7 1 0.05208300 0.64093000 0.90603600 1.0
S S8 1 0.83067000 0.24594300 0.50197800 1.0
S S9 1 0.63187300 0.85555800 0.11600200 1.0
S S10 1 0.41434600 0.42565500 0.69170000 1.0
S S11 1 0.90130700 0.55949500 0.29814400 1.0
S S12 1 0.70249700 0.15425300 0.89547100 1.0
S S13 1 0.50122800 0.75408500 0.50024700 1.0
S S14 1 0.30099700 0.35615700 0.09450200 1.0
S S15 1 0.09809500 0.95045600 0.69928300 1.0
|
[
[
2.7521310372546055,
3.362794749667476,
6.170588380834058
],
[
-2.2254632009492266,
6.41955286967649,
-2.203682028047049
],
[
3.0198336065179525,
1.315693510354387,
0.7342103879857963
],
[
0.25081005618327584,
2.568879718458072,
2.1300006713871302
],
[
3.2800754744179224,
3.856901935467895,
2.9076990170910815
],
[
0.5459015661680181,
5.12285553760833,
4.307307013847077
],
[
1.2460530680792932,
0.30020803672864105,
2.1525643408302453
],
[
-1.1400822296590494,
4.137010040431905,
5.737343194472575
],
[
4.280122292139404,
1.58748796338749,
2.8413073086336773
],
[
1.750608746398989,
5.522369113899864,
-1.4426601699496218
],
[
1.4527600216174537,
2.74747477690238,
4.250690915673685
],
[
3.985161024168067,
3.611371651461858,
0.47043746886584387
],
[
3.7407032494899384,
0.9956566392066881,
6.267226987576849
],
[
1.2188325954993275,
4.867391472296652,
1.9333285114764
],
[
0.9496368399402606,
2.298886126363419,
-0.26061837090435613
],
[
-1.5692781733625207,
6.134907111523484,
3.3700752335094437
]
] |
[
[
5.819286591640198,
0,
-0.7242877434594808
],
[
-2.251678238202995,
6.4546987041204265,
-2.2293499830704513
],
[
0,
0,
7.95103457
]
] |
[
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.420471
| 0.0657
| 0.00023
| 1
| 1
|
[
"Nb",
"S"
] |
mp-1220516
|
mp-1220516
|
Nd2MnCrO6
|
# generated using pymatgen
data_Nd2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77534200
_cell_length_b 5.53672300
_cell_length_c 9.40742946
_cell_angle_alpha 54.36610440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnCrO6
_chemical_formula_sum 'Nd4 Mn2 Cr2 O12'
_cell_volume 244.49038634
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.56062100 0.73533800 0.75023600 1
Nd Nd1 1 0.06062100 0.26466200 0.74976400 1
Nd Nd2 1 0.43937900 0.26466200 0.24976400 1
Nd Nd3 1 0.93937900 0.73533800 0.25023600 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.80502500 0.25761300 0.95010600 1
O O9 1 0.30502500 0.74238700 0.54989400 1
O O10 1 0.20487400 0.34807300 0.45300300 1
O O11 1 0.70487400 0.65192700 0.04699700 1
O O12 1 0.19497500 0.74238700 0.04989400 1
O O13 1 0.69497500 0.25761300 0.45010600 1
O O14 1 0.79512600 0.65192700 0.54699700 1
O O15 1 0.29512600 0.34807300 0.95300300 1
O O16 1 0.97208200 0.84997900 0.74399300 1
O O17 1 0.47208200 0.15002100 0.75600700 1
O O18 1 0.02791800 0.15002100 0.25600700 1
O O19 1 0.52791800 0.84997900 0.24399300 1
|
# generated using pymatgen
data_Nd2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53672300
_cell_length_b 5.77534200
_cell_length_c 9.40742946
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.63389560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnCrO6
_chemical_formula_sum 'Nd4 Mn2 Cr2 O12'
_cell_volume 244.49038644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.26466200 0.43937900 0.75023600 1.0
Nd Nd1 1 0.73533800 0.93937900 0.74976400 1.0
Nd Nd2 1 0.73533800 0.56062100 0.24976400 1.0
Nd Nd3 1 0.26466200 0.06062100 0.25023600 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.74238700 0.19497500 0.95010600 1.0
O O9 1 0.25761300 0.69497500 0.54989400 1.0
O O10 1 0.65192700 0.79512600 0.45300300 1.0
O O11 1 0.34807300 0.29512600 0.04699700 1.0
O O12 1 0.25761300 0.80502500 0.04989400 1.0
O O13 1 0.74238700 0.30502500 0.45010600 1.0
O O14 1 0.34807300 0.20487400 0.54699700 1.0
O O15 1 0.65192700 0.70487400 0.95300300 1.0
O O16 1 0.15002100 0.02791800 0.74399300 1.0
O O17 1 0.84997900 0.52791800 0.75600700 1.0
O O18 1 0.84997900 0.97208200 0.25600700 1.0
O O19 1 0.15002100 0.47208200 0.24399300 1.0
|
[
[
2.6884168385422846,
3.2377780073820004,
1.9293948904159213
],
[
0.07987063004364138,
0.350107007382,
1.9139264880121754
],
[
2.8481580986295674,
2.5375639926180003,
5.757247866440271
],
[
5.456704307128211,
5.425234992618,
5.772716268844016
],
[
5.536574937171852,
2.887671,
0.040491280660237904
],
[
2.768287468585926,
0,
3.8433213784280955
],
[
-1.7681885235703185e-16,
2.887671,
3.8230757380979767
],
[
2.7682874685859264,
5.4355301528010934e-33,
7.666397116526072
],
[
1.1500518093743997,
4.64929469355,
0.3899078900807851
],
[
1.6182356592115261,
1.76162369355,
3.45341348834731
],
[
4.435217304369878,
1.1832174169080003,
4.214858512170939
],
[
3.8696451013878996,
4.070888416908,
7.315105623113348
],
[
4.386523127797452,
1.1260473064499998,
7.296734866775407
],
[
3.9183392779603254,
4.01371830645,
4.2332292685088815
],
[
1.1013576328019739,
4.592124583092001,
3.4717842446852534
],
[
1.6669298357839533,
1.704453583092,
0.37153713374284275
],
[
3.28857048858184,
5.614106002044,
1.9815189879228203
],
[
5.016291917175939,
2.726435002044,
1.9022936711655134
],
[
2.2480044485900126,
0.161235997956,
5.705123768933372
],
[
0.520283019995914,
3.0489069979559993,
5.784349085690679
]
] |
[
[
5.536574937171852,
0,
0.04049128066023773
],
[
-3.536377047140637e-16,
5.775342,
3.536377047140637e-16
],
[
0,
0,
7.6461514761959535
]
] |
[
60,
60,
60,
60,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.032183
| 0.8221
| 0.020479
| 14
| 14
|
[
"Cr",
"Mn",
"Nd",
"O"
] |
mp-1218983
|
mp-1218983
|
SmThB12
|
# generated using pymatgen
data_SmThB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81870392
_cell_length_b 5.81870392
_cell_length_c 5.81870392
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmThB12
_chemical_formula_sum 'Sm1 Th1 B12'
_cell_volume 139.30406172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.40094900 0.09905100 0.09905100 1
B B3 1 0.90094900 0.59905100 0.59905100 1
B B4 1 0.40094900 0.40094900 0.09905100 1
B B5 1 0.90094900 0.90094900 0.59905100 1
B B6 1 0.09905100 0.40094900 0.09905100 1
B B7 1 0.59905100 0.90094900 0.59905100 1
B B8 1 0.09905100 0.09905100 0.40094900 1
B B9 1 0.59905100 0.59905100 0.90094900 1
B B10 1 0.40094900 0.09905100 0.40094900 1
B B11 1 0.90094900 0.59905100 0.90094900 1
B B12 1 0.09905100 0.40094900 0.40094900 1
B B13 1 0.59905100 0.90094900 0.90094900 1
|
# generated using pymatgen
data_SmThB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22889000
_cell_length_b 8.22889000
_cell_length_c 8.22889000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmThB12
_chemical_formula_sum 'Sm4 Th4 B48'
_cell_volume 557.21624668
_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 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Th Th4 1 0.00000000 0.50000000 0.00000000 1.0
Th Th5 1 0.00000000 0.00000000 0.50000000 1.0
Th Th6 1 0.50000000 0.50000000 0.50000000 1.0
Th Th7 1 0.50000000 0.00000000 0.00000000 1.0
B B8 1 0.75000000 0.09905100 0.75000000 1.0
B B9 1 0.75000000 0.09905100 0.25000000 1.0
B B10 1 0.90094900 0.25000000 0.75000000 1.0
B B11 1 0.90094900 0.25000000 0.25000000 1.0
B B12 1 0.75000000 0.25000000 0.59905100 1.0
B B13 1 0.75000000 0.25000000 0.09905100 1.0
B B14 1 0.59905100 0.25000000 0.75000000 1.0
B B15 1 0.59905100 0.25000000 0.25000000 1.0
B B16 1 0.75000000 0.25000000 0.90094900 1.0
B B17 1 0.75000000 0.25000000 0.40094900 1.0
B B18 1 0.75000000 0.40094900 0.75000000 1.0
B B19 1 0.75000000 0.40094900 0.25000000 1.0
B B20 1 0.75000000 0.59905100 0.25000000 1.0
B B21 1 0.75000000 0.59905100 0.75000000 1.0
B B22 1 0.90094900 0.75000000 0.25000000 1.0
B B23 1 0.90094900 0.75000000 0.75000000 1.0
B B24 1 0.75000000 0.75000000 0.09905100 1.0
B B25 1 0.75000000 0.75000000 0.59905100 1.0
B B26 1 0.59905100 0.75000000 0.25000000 1.0
B B27 1 0.59905100 0.75000000 0.75000000 1.0
B B28 1 0.75000000 0.75000000 0.40094900 1.0
B B29 1 0.75000000 0.75000000 0.90094900 1.0
B B30 1 0.75000000 0.90094900 0.25000000 1.0
B B31 1 0.75000000 0.90094900 0.75000000 1.0
B B32 1 0.25000000 0.09905100 0.25000000 1.0
B B33 1 0.25000000 0.09905100 0.75000000 1.0
B B34 1 0.40094900 0.25000000 0.25000000 1.0
B B35 1 0.40094900 0.25000000 0.75000000 1.0
B B36 1 0.25000000 0.25000000 0.09905100 1.0
B B37 1 0.25000000 0.25000000 0.59905100 1.0
B B38 1 0.09905100 0.25000000 0.25000000 1.0
B B39 1 0.09905100 0.25000000 0.75000000 1.0
B B40 1 0.25000000 0.25000000 0.40094900 1.0
B B41 1 0.25000000 0.25000000 0.90094900 1.0
B B42 1 0.25000000 0.40094900 0.25000000 1.0
B B43 1 0.25000000 0.40094900 0.75000000 1.0
B B44 1 0.25000000 0.59905100 0.75000000 1.0
B B45 1 0.25000000 0.59905100 0.25000000 1.0
B B46 1 0.40094900 0.75000000 0.75000000 1.0
B B47 1 0.40094900 0.75000000 0.25000000 1.0
B B48 1 0.25000000 0.75000000 0.59905100 1.0
B B49 1 0.25000000 0.75000000 0.09905100 1.0
B B50 1 0.09905100 0.75000000 0.75000000 1.0
B B51 1 0.09905100 0.75000000 0.25000000 1.0
B B52 1 0.25000000 0.75000000 0.90094900 1.0
B B53 1 0.25000000 0.75000000 0.40094900 1.0
B B54 1 0.25000000 0.90094900 0.75000000 1.0
B B55 1 0.25000000 0.90094900 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.3594302745467317,
2.3754759280553785,
5.818703920000001
],
[
4.532042771307541,
4.28036532381113,
7.849728341979919
],
[
1.1726124967608118,
1.9048893957557522,
2.0310244219799216
],
[
6.053350692845205,
4.28036532381113,
8.72805588
],
[
2.6939204182984735,
1.9048893957557531,
2.9093519600000013
],
[
4.532042771307541,
4.28036532381113,
9.606383418020078
],
[
1.1726124967608118,
1.9048893957557522,
3.787679498020082
],
[
4.024940130794986,
2.8460624603550047,
8.72805588
],
[
0.6655098562482575,
0.4705865322996265,
2.909351960000001
],
[
5.5462480523326505,
2.8460624603550047,
7.849728341979919
],
[
2.1868177777859215,
0.47058653229962755,
2.0310244219799216
],
[
5.5462480523326505,
2.8460624603550047,
9.606383418020078
],
[
2.1868177777859192,
0.47058653229962755,
3.7876794980200805
]
] |
[
[
5.039145411820097,
0,
2.9093519599999995
],
[
1.679715137273364,
4.750951856110756,
2.90935196
],
[
0,
0,
5.818703919999999
]
] |
[
62,
90,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.465758
| 0
| 0.006107
| 225
| 225
|
[
"B",
"Sm",
"Th"
] |
mp-1113667
|
mp-1113667
|
Rb2BiAuCl6
|
# generated using pymatgen
data_Rb2BiAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68356229
_cell_length_b 7.68356229
_cell_length_c 7.68356229
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2BiAuCl6
_chemical_formula_sum 'Rb2 Bi1 Au1 Cl6'
_cell_volume 320.75456918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74910000 0.25090000 0.25090000 1
Cl Cl5 1 0.25090000 0.25090000 0.74910000 1
Cl Cl6 1 0.25090000 0.74910000 0.74910000 1
Cl Cl7 1 0.25090000 0.74910000 0.25090000 1
Cl Cl8 1 0.74910000 0.25090000 0.74910000 1
Cl Cl9 1 0.74910000 0.74910000 0.25090000 1
|
# generated using pymatgen
data_Rb2BiAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86619800
_cell_length_b 10.86619800
_cell_length_c 10.86619800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2BiAuCl6
_chemical_formula_sum 'Rb8 Bi4 Au4 Cl24'
_cell_volume 1283.01827597
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
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
Cl Cl16 1 0.00000000 0.25090000 0.00000000 1.0
Cl Cl17 1 0.75090000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74910000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75090000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24910000 1.0
Cl Cl21 1 0.74910000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75090000 0.50000000 1.0
Cl Cl23 1 0.75090000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24910000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25090000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74910000 1.0
Cl Cl27 1 0.74910000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25090000 0.50000000 1.0
Cl Cl29 1 0.25090000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74910000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25090000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74910000 1.0
Cl Cl33 1 0.24910000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75090000 0.00000000 1.0
Cl Cl35 1 0.25090000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24910000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75090000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24910000 1.0
Cl Cl39 1 0.24910000 0.50000000 0.00000000 1.0
|
[
[
2.218053378233381,
1.5684005847825517,
3.8417811450000023
],
[
6.654160134700136,
4.705201754347657,
11.525343435000002
],
[
0,
0,
0
],
[
4.436106756466758,
3.136801169565105,
7.683562290000001
],
[
3.3310725634308893,
4.69955551224244,
5.769586923561001
],
[
2.226038370395019,
1.5740468268877696,
7.68356229
],
[
5.541140949502628,
1.574046826887769,
9.597537656439002
],
[
3.331072563430888,
4.69955551224244,
9.597537656439
],
[
5.541140949502628,
1.574046826887769,
5.769586923561002
],
[
6.646175142538495,
4.69955551224244,
7.683562290000002
]
] |
[
[
6.654160134700136,
0,
3.841781145000001
],
[
2.2180533782333773,
6.27360233913021,
3.8417811450000006
],
[
0,
0,
7.683562289999999
]
] |
[
37,
37,
83,
79,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.544631
| 0.999
| 0.039008
| 225
| 225
|
[
"Au",
"Bi",
"Cl",
"Rb"
] |
mp-19873
|
mp-19873
|
DySiRu
|
# generated using pymatgen
data_DySiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34137600
_cell_length_b 7.00278500
_cell_length_c 7.10908600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiRu
_chemical_formula_sum 'Dy4 Si4 Ru4'
_cell_volume 216.12846145
_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 0.25000000 0.98598400 0.81337500 1
Dy Dy1 1 0.75000000 0.01401600 0.18662500 1
Dy Dy2 1 0.25000000 0.48598400 0.68662500 1
Dy Dy3 1 0.75000000 0.51401600 0.31337500 1
Si Si4 1 0.25000000 0.30425100 0.10612000 1
Si Si5 1 0.75000000 0.69574900 0.89388000 1
Si Si6 1 0.25000000 0.80425100 0.39388000 1
Si Si7 1 0.75000000 0.19574900 0.60612000 1
Ru Ru8 1 0.75000000 0.84704200 0.56733400 1
Ru Ru9 1 0.25000000 0.15295800 0.43266600 1
Ru Ru10 1 0.75000000 0.34704200 0.93266600 1
Ru Ru11 1 0.25000000 0.65295800 0.06733400 1
|
# generated using pymatgen
data_DySiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34137600
_cell_length_b 7.00278500
_cell_length_c 7.10908600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiRu
_chemical_formula_sum 'Dy4 Si4 Ru4'
_cell_volume 216.12846145
_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 0.25000000 0.98598400 0.18662500 1.0
Dy Dy1 1 0.75000000 0.01401600 0.81337500 1.0
Dy Dy2 1 0.25000000 0.48598400 0.31337500 1.0
Dy Dy3 1 0.75000000 0.51401600 0.68662500 1.0
Si Si4 1 0.25000000 0.30425100 0.89388000 1.0
Si Si5 1 0.75000000 0.69574900 0.10612000 1.0
Si Si6 1 0.25000000 0.80425100 0.60612000 1.0
Si Si7 1 0.75000000 0.19574900 0.39388000 1.0
Ru Ru8 1 0.75000000 0.84704200 0.43266600 1.0
Ru Ru9 1 0.25000000 0.15295800 0.56733400 1.0
Ru Ru10 1 0.75000000 0.34704200 0.06733400 1.0
Ru Ru11 1 0.25000000 0.65295800 0.93266600 1.0
|
[
[
1.0853439999999996,
6.90463396544,
5.78235282525
],
[
3.2560320000000003,
0.09815103456,
1.3267331747500002
],
[
1.0853439999999999,
3.4032414654400003,
4.88127617475
],
[
3.2560320000000003,
3.5995435345600004,
2.2278098252500005
],
[
1.0853439999999999,
2.130604339035,
0.7544162063200002
],
[
3.256032,
4.872180660965,
6.35466979368
],
[
1.0853439999999996,
5.631996839035001,
2.8001267936800005
],
[
3.2560320000000003,
1.3707881609650001,
4.30895920632
],
[
3.256032,
5.93165301197,
4.033226196724001
],
[
1.085344,
1.07113198803,
3.075859803276
],
[
3.2560320000000003,
2.4302605119700003,
6.630402803276
],
[
1.0853439999999999,
4.57252448803,
0.47868319672400034
]
] |
[
[
4.341376,
0,
2.65832611114757e-16
],
[
-4.2879691176835493e-16,
7.002785,
4.2879691176835493e-16
],
[
0,
0,
7.109086
]
] |
[
66,
66,
66,
66,
14,
14,
14,
14,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.807589
| 0
| 0
| 62
| 62
|
[
"Dy",
"Ru",
"Si"
] |
mp-1177070
|
mp-1177070
|
Li5SbS
|
# generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30626400
_cell_length_b 4.30771300
_cell_length_c 12.82165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbS
_chemical_formula_sum 'Li10 Sb2 S2'
_cell_volume 237.84357889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48653500 0.25000000 1
Li Li1 1 0.00000000 0.51346500 0.75000000 1
Li Li2 1 0.00000000 0.99059800 0.10651300 1
Li Li3 1 0.00000000 0.00940200 0.60651300 1
Li Li4 1 0.00000000 0.00940200 0.89348700 1
Li Li5 1 0.00000000 0.99059800 0.39348700 1
Li Li6 1 0.50000000 0.50997000 0.89359900 1
Li Li7 1 0.50000000 0.49003000 0.10640100 1
Li Li8 1 0.50000000 0.50997000 0.60640100 1
Li Li9 1 0.50000000 0.49003000 0.39359900 1
Sb Sb10 1 0.50000000 0.99029800 0.25000000 1
Sb Sb11 1 0.50000000 0.00970200 0.75000000 1
S S12 1 0.00000000 0.50000000 0.00000000 1
S S13 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30626400
_cell_length_b 4.30771300
_cell_length_c 12.82165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbS
_chemical_formula_sum 'Li10 Sb2 S2'
_cell_volume 237.84357889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48653500 0.25000000 1.0
Li Li1 1 0.00000000 0.51346500 0.75000000 1.0
Li Li2 1 0.00000000 0.99059800 0.10651300 1.0
Li Li3 1 0.00000000 0.00940200 0.60651300 1.0
Li Li4 1 0.00000000 0.00940200 0.89348700 1.0
Li Li5 1 0.00000000 0.99059800 0.39348700 1.0
Li Li6 1 0.50000000 0.50997000 0.89359900 1.0
Li Li7 1 0.50000000 0.49003000 0.10640100 1.0
Li Li8 1 0.50000000 0.50997000 0.60640100 1.0
Li Li9 1 0.50000000 0.49003000 0.39359900 1.0
Sb Sb10 1 0.50000000 0.99029800 0.25000000 1.0
Sb Sb11 1 0.50000000 0.00970200 0.75000000 1.0
S S12 1 0.00000000 0.50000000 0.00000000 1.0
S S13 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
-1.2833399224198653e-16,
2.095853144455,
3.20541325
],
[
-1.3543735461278553e-16,
2.2118598555449998,
9.61623975
],
[
-2.612913686516435e-16,
4.267211882373999,
1.3656727259890002
],
[
-2.479978203128567e-18,
0.040501117626,
7.776499225988999
],
[
-2.479978203128567e-18,
0.040501117626,
11.455980274011
],
[
-2.612913686516435e-16,
4.267211882373999,
5.045153774011
],
[
2.153132,
2.19680439861,
11.457416299147
],
[
2.153132,
2.11090860139,
1.364236700853
],
[
2.153132,
2.19680439861,
7.775063200852999
],
[
2.153132,
2.11090860139,
5.046589799147
],
[
2.1531319999999994,
4.265919568474,
3.2054132500000003
],
[
2.153132,
0.041793431526,
9.61623975
],
[
-1.3188567342738604e-16,
2.1538565,
1.3188567342738604e-16
],
[
-1.3188567342738604e-16,
2.1538565,
6.4108265
]
] |
[
[
4.306264,
0,
2.636826211941739e-16
],
[
-2.637713468547721e-16,
4.307713,
2.637713468547721e-16
],
[
0,
0,
12.821653
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
16,
16
] |
[
1,
1,
1
] | -0.983907
| 1.3933
| 0.052082
| 51
| 51
|
[
"Li",
"S",
"Sb"
] |
mp-754266
|
mp-754266
|
Li8TiS6
|
# generated using pymatgen
data_Li8TiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23144355
_cell_length_b 7.23144355
_cell_length_c 7.23144327
_cell_angle_alpha 55.37846043
_cell_angle_beta 55.37846043
_cell_angle_gamma 55.37845230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8TiS6
_chemical_formula_sum 'Li8 Ti1 S6'
_cell_volume 238.69123319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51664400 0.89720300 0.22752800 1
Li Li1 1 0.77247200 0.48335600 0.10279700 1
Li Li2 1 0.10279700 0.77247200 0.48335600 1
Li Li3 1 0.65856500 0.65856500 0.65856500 1
Li Li4 1 0.34143500 0.34143500 0.34143500 1
Li Li5 1 0.89720300 0.22752800 0.51664400 1
Li Li6 1 0.22752800 0.51664400 0.89720300 1
Li Li7 1 0.48335600 0.10279700 0.77247200 1
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1
S S9 1 0.37808000 0.76420200 0.08838700 1
S S10 1 0.91161200 0.62192000 0.23579800 1
S S11 1 0.23579800 0.91161300 0.62192000 1
S S12 1 0.76420200 0.08838800 0.37808000 1
S S13 1 0.08838700 0.37808000 0.76420200 1
S S14 1 0.62192000 0.23579800 0.91161300 1
|
# generated using pymatgen
data_Li8TiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72055039
_cell_length_b 6.72055039
_cell_length_c 18.30700883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8TiS6
_chemical_formula_sum 'Li24 Ti3 S18'
_cell_volume 716.07367197
_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 0.98325533 0.34706967 0.11954167 1.0
Li Li1 1 0.30285233 0.31658867 0.21379167 1.0
Li Li2 1 0.01373633 0.69714767 0.21379167 1.0
Li Li3 1 0.33333333 0.66666667 0.00810167 1.0
Li Li4 1 0.33333333 0.66666667 0.32523167 1.0
Li Li5 1 0.65293033 0.63618567 0.11954167 1.0
Li Li6 1 0.36381433 0.01674467 0.11954167 1.0
Li Li7 1 0.68341133 0.98626367 0.21379167 1.0
Li Li8 1 0.64992200 0.68040300 0.45287500 1.0
Li Li9 1 0.96951900 0.64992200 0.54712500 1.0
Li Li10 1 0.68040300 0.03048100 0.54712500 1.0
Li Li11 1 0.00000000 0.00000000 0.34143500 1.0
Li Li12 1 0.00000000 0.00000000 0.65856500 1.0
Li Li13 1 0.31959700 0.96951900 0.45287500 1.0
Li Li14 1 0.03048100 0.35007800 0.45287500 1.0
Li Li15 1 0.35007800 0.31959700 0.54712500 1.0
Li Li16 1 0.31658867 0.01373633 0.78620833 1.0
Li Li17 1 0.63618567 0.98325533 0.88045833 1.0
Li Li18 1 0.34706967 0.36381433 0.88045833 1.0
Li Li19 1 0.66666667 0.33333333 0.67476833 1.0
Li Li20 1 0.66666667 0.33333333 0.99189833 1.0
Li Li21 1 0.98626367 0.30285233 0.78620833 1.0
Li Li22 1 0.69714767 0.68341133 0.78620833 1.0
Li Li23 1 0.01674467 0.65293033 0.88045833 1.0
Ti Ti24 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti25 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti26 1 0.33333333 0.66666667 0.66666667 1.0
S S27 1 0.97935433 0.34483067 0.25644367 1.0
S S28 1 0.30119033 0.31268767 0.07688967 1.0
S S29 1 0.01149733 0.69880967 0.07688967 1.0
S S30 1 0.65516933 0.63452367 0.25644367 1.0
S S31 1 0.36547633 0.02064567 0.25644367 1.0
S S32 1 0.68731233 0.98850267 0.07688967 1.0
S S33 1 0.64602100 0.67816400 0.58977700 1.0
S S34 1 0.96785700 0.64602100 0.41022300 1.0
S S35 1 0.67816400 0.03214300 0.41022300 1.0
S S36 1 0.32183600 0.96785700 0.58977700 1.0
S S37 1 0.03214300 0.35397900 0.58977700 1.0
S S38 1 0.35397900 0.32183600 0.41022300 1.0
S S39 1 0.31268767 0.01149733 0.92311033 1.0
S S40 1 0.63452367 0.97935433 0.74355633 1.0
S S41 1 0.34483067 0.36547633 0.74355633 1.0
S S42 1 0.98850267 0.30119033 0.92311033 1.0
S S43 1 0.69880967 0.68731233 0.92311033 1.0
S S44 1 0.02064567 0.65516933 0.74355633 1.0
|
[
[
6.453099866789257,
2.8656210565924494,
7.008644958686404
],
[
4.541910516203813,
4.284598347852839,
8.559861828351503
],
[
4.81855582417962,
0.570174525891202,
7.3714233274177055
],
[
5.338974699707348,
3.652801021854131,
4.288993663532208
],
[
2.7680074504332577,
1.8938056484884034,
9.188201255666971
],
[
3.2884263259609865,
4.9764321444513335,
6.105771591781469
],
[
3.5650716339367943,
1.2620083224896965,
4.917333090847676
],
[
1.6538822833513493,
2.6809856137500865,
6.468549960512773
],
[
0,
0,
0
],
[
5.362868960338839,
2.0970610499231057,
9.130578325027637
],
[
5.666488282629354,
5.056353199964299,
6.457107028140756
],
[
5.933331206197201,
1.3078787596534287,
5.2512918604272665
],
[
2.1736568948634494,
4.238727910689106,
8.225898950204462
],
[
2.4404917114491456,
0.4902479237715657,
7.0200919996258655
],
[
2.744113189801768,
3.4495456204194297,
4.34661659417154
]
] |
[
[
5.9509200434413945,
0,
3.1228758245995887
],
[
2.156062106699212,
5.546606670342535,
3.1228758245995882
],
[
0,
0,
7.23144327
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
22,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.492436
| 1.0413
| 0.042909
| 148
| 148
|
[
"Li",
"S",
"Ti"
] |
mp-771648
|
mp-771648
|
RbCrO2
|
# generated using pymatgen
data_RbCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17667852
_cell_length_b 12.70234775
_cell_length_c 3.17667800
_cell_angle_alpha 82.81519956
_cell_angle_beta 60.00085486
_cell_angle_gamma 82.81517224
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrO2
_chemical_formula_sum 'Rb2 Cr2 O4'
_cell_volume 109.84692585
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.50000300 0.49999900 1
Rb Rb1 1 0.00000000 0.99999700 0.00000100 1
Cr Cr2 1 0.25000000 0.25000000 0.25000100 1
Cr Cr3 1 0.75000200 0.75000000 0.74999600 1
O O4 1 0.38981400 0.83055800 0.38981500 1
O O5 1 0.88981500 0.33055700 0.88981500 1
O O6 1 0.11018500 0.66944200 0.11018600 1
O O7 1 0.61018500 0.16944300 0.61018500 1
|
# generated using pymatgen
data_RbCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17667826
_cell_length_b 3.17667826
_cell_length_c 18.85377550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCrO2
_chemical_formula_sum 'Rb3 Cr3 O6'
_cell_volume 164.76896927
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Cr Cr3 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr4 1 1.00000000 1.00000000 0.50000000 1.0
Cr Cr5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.66666667 0.33333333 0.11296217 1.0
O O7 1 0.00000000 0.00000000 0.22037117 1.0
O O8 1 0.33333333 0.66666667 0.44629550 1.0
O O9 1 0.66666667 0.33333333 0.55370450 1.0
O O10 1 0.00000000 0.00000000 0.77962883 1.0
O O11 1 0.33333333 0.66666667 0.88703783 1.0
|
[
[
2.351254442916672,
1.3719029178955202,
5.953828538496485
],
[
0.0000015507835094763233,
0.000002743811323545566,
0.000037709736009563796
],
[
1.175631123500991,
0.685955574664745,
9.328106403154603
],
[
0.3751540373697406,
2.057847517314971,
2.9769345040027373
],
[
1.8331090158206786,
1.0695788110365065,
1.8425583499536922
],
[
1.0326365318721966,
2.4414844727433502,
8.193745313922184
],
[
0.5181485286630123,
0.3023295944816608,
4.111307500971563
],
[
-0.2823286578037607,
1.6742325123771808,
10.462469854860602
]
] |
[
[
3.151734781118226,
0,
-0.39730880800586194
],
[
-1.6009512713665266,
2.7438113234136874,
0.0000015678590984887295
],
[
0,
0,
12.70234775
]
] |
[
37,
37,
24,
24,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.00004
| 2.8981
| 0
| 166
| 166
|
[
"Cr",
"O",
"Rb"
] |
mp-1223089
|
mp-1223089
|
La3Nd(CuO4)2
|
# generated using pymatgen
data_La3Nd(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00406600
_cell_length_b 4.00406600
_cell_length_c 12.61931800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Nd(CuO4)2
_chemical_formula_sum 'La3 Nd1 Cu2 O8'
_cell_volume 202.31977780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64926600 1
La La1 1 0.00000000 0.00000000 0.34918200 1
La La2 1 0.50000000 0.50000000 0.85118700 1
Nd Nd3 1 0.50000000 0.50000000 0.14993600 1
Cu Cu4 1 0.00000000 0.00000000 0.00120200 1
Cu Cu5 1 0.50000000 0.50000000 0.50001900 1
O O6 1 0.50000000 0.00000000 0.24802300 1
O O7 1 0.00000000 0.50000000 0.75014800 1
O O8 1 0.00000000 0.50000000 0.24802300 1
O O9 1 0.50000000 0.00000000 0.75014800 1
O O10 1 0.50000000 0.00000000 0.00191700 1
O O11 1 0.00000000 0.50000000 0.49951500 1
O O12 1 0.50000000 0.00000000 0.49951500 1
O O13 1 0.00000000 0.50000000 0.00191700 1
|
# generated using pymatgen
data_La3Nd(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00406600
_cell_length_b 4.00406600
_cell_length_c 12.61931800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Nd(CuO4)2
_chemical_formula_sum 'La3 Nd1 Cu2 O8'
_cell_volume 202.31977780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64926600 1.0
La La1 1 0.00000000 0.00000000 0.34918200 1.0
La La2 1 0.50000000 0.50000000 0.85118700 1.0
Nd Nd3 1 0.50000000 0.50000000 0.14993600 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00120200 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50001900 1.0
O O6 1 0.50000000 0.00000000 0.24802300 1.0
O O7 1 0.00000000 0.50000000 0.75014800 1.0
O O8 1 0.00000000 0.50000000 0.24802300 1.0
O O9 1 0.50000000 0.00000000 0.75014800 1.0
O O10 1 0.50000000 0.00000000 0.00191700 1.0
O O11 1 0.00000000 0.50000000 0.49951500 1.0
O O12 1 0.50000000 0.00000000 0.49951500 1.0
O O13 1 0.00000000 0.50000000 0.00191700 1.0
|
[
[
0,
0,
8.193294120588
],
[
0,
0,
4.406438697876
],
[
2.002033,
2.002033,
10.741399430466
],
[
2.002033,
2.002033,
1.8920900636480005
],
[
0,
0,
0.015168420236
],
[
2.002033,
2.002033,
6.309898767042
],
[
2.002033,
0,
3.129881108314
],
[
-1.2258916526186865e-16,
2.002033,
9.466356159064
],
[
-1.2258916526186865e-16,
2.002033,
3.129881108314
],
[
2.002033,
0,
9.466356159064
],
[
2.002033,
0,
0.02419123260600012
],
[
-1.2258916526186865e-16,
2.002033,
6.303538630769999
],
[
2.002033,
0,
6.303538630769999
],
[
-1.2258916526186865e-16,
2.002033,
0.02419123260600012
]
] |
[
[
4.004066,
0,
2.451783305237373e-16
],
[
-2.451783305237373e-16,
4.004066,
2.451783305237373e-16
],
[
0,
0,
12.619318
]
] |
[
57,
57,
57,
60,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.056786
| 0
| 0
| 99
| 99
|
[
"Cu",
"La",
"Nd",
"O"
] |
mp-1206824
|
mp-1206824
|
NpGa5Fe
|
# generated using pymatgen
data_NpGa5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33308600
_cell_length_b 4.33308600
_cell_length_c 6.66214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpGa5Fe
_chemical_formula_sum 'Np1 Ga5 Fe1'
_cell_volume 125.08590418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.30793700 1
Ga Ga2 1 0.00000000 0.50000000 0.69206300 1
Ga Ga3 1 0.50000000 0.00000000 0.30793700 1
Ga Ga4 1 0.50000000 0.00000000 0.69206300 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NpGa5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33308600
_cell_length_b 4.33308600
_cell_length_c 6.66214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpGa5Fe
_chemical_formula_sum 'Np1 Ga5 Fe1'
_cell_volume 125.08590418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.30793700 1.0
Ga Ga2 1 0.00000000 0.50000000 0.69206300 1.0
Ga Ga3 1 0.50000000 0.00000000 0.30793700 1.0
Ga Ga4 1 0.50000000 0.00000000 0.69206300 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.326624975082552e-16,
2.166543,
2.05151940518
],
[
-1.326624975082552e-16,
2.166543,
4.61062059482
],
[
2.166543,
0,
2.05151940518
],
[
2.166543,
0,
4.61062059482
],
[
2.166543,
2.166543,
2.653249950165104e-16
],
[
0,
0,
3.33107
]
] |
[
[
4.333086,
0,
2.653249950165104e-16
],
[
-2.653249950165104e-16,
4.333086,
2.653249950165104e-16
],
[
0,
0,
6.66214
]
] |
[
93,
31,
31,
31,
31,
31,
26
] |
[
1,
1,
1
] | -0.145423
| 0
| 0.065145
| 123
| 123
|
[
"Fe",
"Ga",
"Np"
] |
mp-978265
|
mp-978265
|
Mg2ZnPd
|
# generated using pymatgen
data_Mg2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57206335
_cell_length_b 4.57206335
_cell_length_c 4.57206335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnPd
_chemical_formula_sum 'Mg2 Zn1 Pd1'
_cell_volume 67.58054979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46587400
_cell_length_b 6.46587400
_cell_length_c 6.46587400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnPd
_chemical_formula_sum 'Mg8 Zn4 Pd4'
_cell_volume 270.32219884
_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 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 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
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.959523008811783,
2.7998055697949735,
6.858095025
],
[
1.319841002937261,
0.9332685232649912,
2.2860316750000003
],
[
0,
0,
0
],
[
2.639682005874522,
1.866537046529982,
4.57206335
]
] |
[
[
3.9595230088117828,
0,
2.2860316750000003
],
[
1.3198410029372611,
3.733074093059965,
2.2860316750000003
],
[
0,
0,
4.57206335
]
] |
[
12,
12,
30,
46
] |
[
1,
1,
1
] | -0.428056
| 0
| 0.006839
| 225
| 225
|
[
"Mg",
"Zn",
"Pd"
] |
mp-1184488
|
mp-1184488
|
In3Bi
|
# generated using pymatgen
data_In3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92631300
_cell_length_b 4.92631300
_cell_length_c 4.92631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Bi
_chemical_formula_sum 'In3 Bi1'
_cell_volume 119.55452151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
In In1 1 0.50000000 0.00000000 0.50000000 1
In In2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_In3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92631300
_cell_length_b 4.92631300
_cell_length_c 4.92631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Bi
_chemical_formula_sum 'In3 Bi1'
_cell_volume 119.55452151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
In In1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.508248361761999e-16,
2.4631565,
2.4631565
],
[
2.4631565,
0,
2.4631565
],
[
2.4631565,
2.4631565,
3.016496723523998e-16
],
[
0,
0,
0
]
] |
[
[
4.926313,
0,
3.016496723523998e-16
],
[
-3.016496723523998e-16,
4.926313,
3.016496723523998e-16
],
[
0,
0,
4.926313
]
] |
[
49,
49,
49,
83
] |
[
1,
1,
1
] | 0.038305
| 0
| 0.038887
| 221
| 221
|
[
"Bi",
"In"
] |
mp-1187656
|
mp-1187656
|
YbCeAu2
|
# generated using pymatgen
data_YbCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14242417
_cell_length_b 5.14242417
_cell_length_c 5.14242417
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeAu2
_chemical_formula_sum 'Yb1 Ce1 Au2'
_cell_volume 96.15872368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 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_YbCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27248600
_cell_length_b 7.27248600
_cell_length_c 7.27248600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeAu2
_chemical_formula_sum 'Yb4 Ce4 Au8'
_cell_volume 384.63489548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 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
],
[
2.968979978836738,
2.0993858762425504,
5.142424169999999
],
[
1.4844899894183685,
1.0496929381212743,
2.571212084999999
],
[
4.453469968255107,
3.1490788143638255,
7.713636254999999
]
] |
[
[
4.453469968255107,
0,
2.5712120849999995
],
[
1.4844899894183683,
4.198771752485101,
2.5712120849999995
],
[
0,
0,
5.14242417
]
] |
[
70,
58,
79,
79
] |
[
1,
1,
1
] | -0.798002
| 0
| 0.000199
| 225
| 225
|
[
"Au",
"Ce",
"Yb"
] |
mp-1183204
|
mp-1183204
|
Ba2CdHg
|
# generated using pymatgen
data_Ba2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01240451
_cell_length_b 6.01240451
_cell_length_c 6.01240451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdHg
_chemical_formula_sum 'Ba2 Cd1 Hg1'
_cell_volume 153.68432635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50282400
_cell_length_b 8.50282400
_cell_length_c 8.50282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdHg
_chemical_formula_sum 'Ba8 Cd4 Hg4'
_cell_volume 614.73730550
_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
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.7356316811627097,
1.2272769313923588,
3.006202255
],
[
5.20689504348813,
3.6818307941770794,
9.018606765000001
],
[
3.4712633623254194,
2.454553862784719,
6.01240451
],
[
0,
0,
0
]
] |
[
[
5.20689504348813,
0,
3.006202255000001
],
[
1.7356316811627102,
4.90910772556944,
3.0062022550000007
],
[
0,
0,
6.01240451
]
] |
[
56,
56,
48,
80
] |
[
1,
1,
1
] | -0.422488
| 0
| 0.007916
| 225
| 225
|
[
"Ba",
"Cd",
"Hg"
] |
mp-1017540
|
mp-1017540
|
ZrCd
|
# generated using pymatgen
data_ZrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10589500
_cell_length_b 3.10589500
_cell_length_c 9.28968600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCd
_chemical_formula_sum 'Zr2 Cd2'
_cell_volume 89.61373402
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.87739700 1
Zr Zr1 1 0.50000000 0.00000000 0.12260300 1
Cd Cd2 1 0.00000000 0.50000000 0.37773000 1
Cd Cd3 1 0.50000000 0.00000000 0.62227000 1
|
# generated using pymatgen
data_ZrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10589500
_cell_length_b 3.10589500
_cell_length_c 9.28968600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCd
_chemical_formula_sum 'Zr2 Cd2'
_cell_volume 89.61373402
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.87739700 1.0
Zr Zr1 1 0.50000000 0.00000000 0.12260300 1.0
Cd Cd2 1 0.00000000 0.50000000 0.37773000 1.0
Cd Cd3 1 0.50000000 0.00000000 0.62227000 1.0
|
[
[
-9.509060925594421e-17,
1.5529475,
8.150742627342
],
[
1.5529475,
0,
1.138943372658
],
[
-9.509060925594421e-17,
1.5529475,
3.50899309278
],
[
1.5529475,
0,
5.78069290722
]
] |
[
[
3.105895,
0,
1.9018121851188842e-16
],
[
-1.9018121851188842e-16,
3.105895,
1.9018121851188842e-16
],
[
0,
0,
9.289686
]
] |
[
40,
40,
48,
48
] |
[
1,
1,
1
] | -0.110372
| 0
| 0.001693
| 129
| 129
|
[
"Zr",
"Cd"
] |
mp-2533
|
mp-2533
|
NbO2
|
# generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00425300
_cell_length_b 5.00425300
_cell_length_c 2.93313400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb2 O4'
_cell_volume 73.45314924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.78839000 0.21161000 0.50000000 1
O O3 1 0.21161000 0.78839000 0.50000000 1
O O4 1 0.28839000 0.28839000 0.00000000 1
O O5 1 0.71161000 0.71161000 0.00000000 1
|
# generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00425300
_cell_length_b 5.00425300
_cell_length_c 2.93313400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb2 O4'
_cell_volume 73.45314924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.21161000 0.78839000 0.50000000 1.0
O O3 1 0.78839000 0.21161000 0.50000000 1.0
O O4 1 0.28839000 0.28839000 0.00000000 1.0
O O5 1 0.71161000 0.71161000 0.00000000 1.0
|
[
[
1.4665669999999997,
2.5021265,
2.5021265000000006
],
[
0,
0,
0
],
[
1.4665669999999997,
3.9453030226700005,
1.0589499773300002
],
[
1.466567,
1.05894997733,
3.9453030226700005
],
[
-8.836907545462114e-17,
1.44317652267,
1.44317652267
],
[
-2.1805304547405576e-16,
3.56107647733,
3.5610764773300003
]
] |
[
[
2.933134,
0,
1.7960265822851363e-16
],
[
-3.06422120928677e-16,
5.004253,
3.06422120928677e-16
],
[
0,
0,
5.004253
]
] |
[
41,
41,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.870073
| 0
| 0.027555
| 136
| 136
|
[
"Nb",
"O"
] |
mp-1112143
|
mp-1112143
|
Cs2NaPrCl6
|
# generated using pymatgen
data_Cs2NaPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86446425
_cell_length_b 7.86446425
_cell_length_c 7.86446425
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrCl6
_chemical_formula_sum 'Cs2 Na1 Pr1 Cl6'
_cell_volume 343.94771574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75212800 0.24787200 0.24787200 1
Cl Cl5 1 0.24787200 0.24787200 0.75212800 1
Cl Cl6 1 0.24787200 0.75212800 0.75212800 1
Cl Cl7 1 0.24787200 0.75212800 0.24787200 1
Cl Cl8 1 0.75212800 0.24787200 0.75212800 1
Cl Cl9 1 0.75212800 0.75212800 0.24787200 1
|
# generated using pymatgen
data_Cs2NaPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12203200
_cell_length_b 11.12203200
_cell_length_c 11.12203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrCl6
_chemical_formula_sum 'Cs8 Na4 Pr4 Cl24'
_cell_volume 1375.79086414
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24787200 0.00000000 1.0
Cl Cl17 1 0.74787200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75212800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74787200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25212800 1.0
Cl Cl21 1 0.75212800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74787200 0.50000000 1.0
Cl Cl23 1 0.74787200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25212800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24787200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75212800 1.0
Cl Cl27 1 0.75212800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24787200 0.50000000 1.0
Cl Cl29 1 0.24787200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75212800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24787200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75212800 1.0
Cl Cl33 1 0.25212800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74787200 0.00000000 1.0
Cl Cl35 1 0.24787200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25212800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74787200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25212800 1.0
Cl Cl39 1 0.25212800 0.50000000 0.00000000 1.0
|
[
[
2.2702752758848437,
1.6053270427383317,
3.932232125
],
[
6.810825827654534,
4.8159811282149985,
11.796696375
],
[
4.540550551769689,
3.2106540854766648,
7.86446425
],
[
0,
0,
0
],
[
3.395750622253101,
4.829645672002788,
5.881612607576
],
[
2.2509506927365126,
1.5916624989505435,
7.86446425
],
[
5.685350481286276,
1.5916624989505428,
9.847315892424
],
[
3.3957506222531006,
4.829645672002787,
9.847315892424
],
[
5.685350481286276,
1.5916624989505435,
5.881612607575999
],
[
6.830150410802864,
4.829645672002787,
7.864464249999998
]
] |
[
[
6.810825827654533,
0,
3.932232124999999
],
[
2.270275275884844,
6.421308170953332,
3.9322321250000005
],
[
0,
0,
7.86446425
]
] |
[
55,
55,
11,
59,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.475084
| 5.0081
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Na",
"Pr"
] |
mp-1001022
|
mp-1001022
|
Cu2PPd2
|
# generated using pymatgen
data_Cu2PPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04314095
_cell_length_b 5.04314095
_cell_length_c 5.49003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.87756864
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2PPd2
_chemical_formula_sum 'Cu4 P2 Pd4'
_cell_volume 139.55465804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.85647400 0.23325500 0.33667000 1
Cu Cu1 1 0.14352600 0.76674500 0.33667000 1
Cu Cu2 1 0.23325500 0.85647400 0.83667000 1
Cu Cu3 1 0.76674500 0.14352600 0.83667000 1
P P4 1 0.00000000 0.50000000 0.00767000 1
P P5 1 0.50000000 0.00000000 0.50767000 1
Pd Pd6 1 0.75146700 0.64505800 0.65949500 1
Pd Pd7 1 0.24853300 0.35494200 0.65949500 1
Pd Pd8 1 0.35494200 0.24853300 0.15949500 1
Pd Pd9 1 0.64505800 0.75146700 0.15949500 1
|
# generated using pymatgen
data_Cu2PPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01426800
_cell_length_b 7.24797400
_cell_length_c 5.49003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2PPd2
_chemical_formula_sum 'Cu8 P4 Pd8'
_cell_volume 279.10931577
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.54486450 0.31160950 0.66333000 1.0
Cu Cu1 1 0.45513550 0.68839050 0.66333000 1.0
Cu Cu2 1 0.54486450 0.68839050 0.16333000 1.0
Cu Cu3 1 0.45513550 0.31160950 0.16333000 1.0
Cu Cu4 1 0.04486450 0.81160950 0.66333000 1.0
Cu Cu5 1 0.95513550 0.18839050 0.66333000 1.0
Cu Cu6 1 0.04486450 0.18839050 0.16333000 1.0
Cu Cu7 1 0.95513550 0.81160950 0.16333000 1.0
P P8 1 0.25000000 0.75000000 0.99233000 1.0
P P9 1 0.25000000 0.25000000 0.49233000 1.0
P P10 1 0.75000000 0.25000000 0.99233000 1.0
P P11 1 0.75000000 0.75000000 0.49233000 1.0
Pd Pd12 1 0.69826250 0.05320450 0.34050500 1.0
Pd Pd13 1 0.30173750 0.94679550 0.34050500 1.0
Pd Pd14 1 0.30173750 0.05320450 0.84050500 1.0
Pd Pd15 1 0.69826250 0.94679550 0.84050500 1.0
Pd Pd16 1 0.19826250 0.55320450 0.34050500 1.0
Pd Pd17 1 0.80173750 0.44679550 0.34050500 1.0
Pd Pd18 1 0.80173750 0.55320450 0.84050500 1.0
Pd Pd19 1 0.19826250 0.44679550 0.84050500 1.0
|
[
[
1.0348201463116589,
4.3170001443960375,
3.6417069065400005
],
[
3.8430878882926707,
0.7234332422520541,
3.64170690654
],
[
4.280777698329683,
1.1757062896026005,
0.8966879065399996
],
[
0.597130336274647,
3.864727097045491,
0.8966879065399995
],
[
2.521570475,
1.9471953789783997e-18,
5.44792940854
],
[
-0.082616457697835,
2.5202166933240457,
2.7029104085400006
],
[
3.1289513316914617,
3.787719355764281,
1.8693853891899996
],
[
1.7489567029128676,
1.25271403088381,
1.8693853891899999
],
[
1.19473884826998,
1.7890615071236469,
4.61440438919
],
[
3.6831691863343496,
3.2513718795244446,
4.614404389190001
]
] |
[
[
5.04314095,
0,
3.0880332110332207e-16
],
[
-0.16523291539567,
5.0404333866480915,
3.0880332110332207e-16
],
[
0,
0,
5.490038
]
] |
[
29,
29,
29,
29,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.277337
| 0
| 0.004424
| 37
| 37
|
[
"Cu",
"P",
"Pd"
] |
mp-1210445
|
mp-1210445
|
Na3LuCl6
|
# generated using pymatgen
data_Na3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96032732
_cell_length_b 7.26362100
_cell_length_c 10.20192298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.51860115
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3LuCl6
_chemical_formula_sum 'Na6 Lu2 Cl12'
_cell_volume 515.75932524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Na Na2 1 0.98567800 0.55819800 0.25832200 1
Na Na3 1 0.01432200 0.44180200 0.74167800 1
Na Na4 1 0.51432200 0.05819800 0.24167800 1
Na Na5 1 0.48567800 0.94180200 0.75832200 1
Lu Lu6 1 0.00000000 0.00000000 0.00000000 1
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1
Cl Cl8 1 0.83080700 0.29873400 0.07625800 1
Cl Cl9 1 0.16919300 0.70126600 0.92374200 1
Cl Cl10 1 0.66919300 0.79873400 0.42374200 1
Cl Cl11 1 0.33080700 0.20126600 0.57625800 1
Cl Cl12 1 0.13010600 0.93584000 0.23593400 1
Cl Cl13 1 0.86989400 0.06416000 0.76406600 1
Cl Cl14 1 0.36989400 0.43584000 0.26406600 1
Cl Cl15 1 0.63010600 0.56416000 0.73593400 1
Cl Cl16 1 0.69360100 0.82111600 0.06056200 1
Cl Cl17 1 0.30639900 0.17888400 0.93943800 1
Cl Cl18 1 0.80639900 0.32111600 0.43943800 1
Cl Cl19 1 0.19360100 0.67888400 0.56056200 1
|
# generated using pymatgen
data_Na3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96032732
_cell_length_b 7.26362100
_cell_length_c 12.29796586
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.94973352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3LuCl6
_chemical_formula_sum 'Na6 Lu2 Cl12'
_cell_volume 515.75932550
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.27264400 0.55819800 0.25832200 1.0
Na Na3 1 0.72735600 0.44180200 0.74167800 1.0
Na Na4 1 0.72735600 0.05819800 0.24167800 1.0
Na Na5 1 0.27264400 0.94180200 0.75832200 1.0
Lu Lu6 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu7 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.24545100 0.29873400 0.07625800 1.0
Cl Cl9 1 0.75454900 0.70126600 0.92374200 1.0
Cl Cl10 1 0.75454900 0.79873400 0.42374200 1.0
Cl Cl11 1 0.24545100 0.20126600 0.57625800 1.0
Cl Cl12 1 0.10582800 0.93584000 0.23593400 1.0
Cl Cl13 1 0.89417200 0.06416000 0.76406600 1.0
Cl Cl14 1 0.89417200 0.43584000 0.26406600 1.0
Cl Cl15 1 0.10582800 0.56416000 0.73593400 1.0
Cl Cl16 1 0.36696100 0.82111600 0.06056200 1.0
Cl Cl17 1 0.63303900 0.17888400 0.93943800 1.0
Cl Cl18 1 0.63303900 0.32111600 0.43943800 1.0
Cl Cl19 1 0.36696100 0.67888400 0.56056200 1.0
|
[
[
0,
0,
5.10096149
],
[
3.4800211030505936,
3.6318105,
-0.031499566776737396
],
[
6.860360481625407,
4.0545387149579994,
2.573284288076838
],
[
0.09968172447578103,
3.2090822850419998,
7.565639558369687
],
[
3.579702827526375,
0.422728214958,
2.4331785015929497
],
[
3.3803393785748126,
6.840892785042,
7.705745344853577
],
[
0,
0,
0
],
[
3.4800211030505936,
3.6318105,
5.069461923223263
],
[
5.78245178512431,
2.169890555814,
0.7256381214586781
],
[
1.1775904209768782,
5.093730444185999,
9.413285724987848
],
[
4.657611524027472,
5.801701055814,
4.28082466821111
],
[
2.302430682073716,
1.461919944186,
5.858099178235417
],
[
0.9055432512670007,
6.797587076639999,
2.398783931093212
],
[
6.0544989548341865,
0.46603392335999994,
7.740139915353314
],
[
2.574477851783593,
3.16577657664,
2.6706779921300514
],
[
4.385564354317595,
4.09784442336,
7.468245854316475
],
[
4.827492234193991,
5.964275421036,
0.5741525974829365
],
[
2.132549971907198,
1.2993455789639998,
9.56477124896359
],
[
5.612571074957792,
2.332464921036,
4.4323101921868515
],
[
1.3474711311433958,
4.931156078964,
5.706613654259675
]
] |
[
[
6.960042206101188,
0,
-0.06299913355347524
],
[
-4.447685103934748e-16,
7.263621,
4.447685103934748e-16
],
[
0,
0,
10.20192298
]
] |
[
11,
11,
11,
11,
11,
11,
71,
71,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.364644
| 5.6241
| 0
| 14
| 14
|
[
"Cl",
"Lu",
"Na"
] |
mp-7926
|
mp-7926
|
TaSe2
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47488416
_cell_length_b 3.47488416
_cell_length_c 28.52158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000298
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta4 Se8'
_cell_volume 298.25302753
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66666700 0.33333300 0.37393500 1
Ta Ta1 1 0.33333300 0.66666700 0.87393500 1
Ta Ta2 1 0.66666700 0.33333300 0.12140800 1
Ta Ta3 1 0.33333300 0.66666700 0.62140800 1
Se Se4 1 0.66666700 0.33333300 0.93277600 1
Se Se5 1 0.33333300 0.66666700 0.43277600 1
Se Se6 1 0.66666700 0.33333300 0.81507100 1
Se Se7 1 0.33333300 0.66666700 0.31507100 1
Se Se8 1 0.00000000 0.00000000 0.06256300 1
Se Se9 1 0.00000000 0.00000000 0.56256300 1
Se Se10 1 0.00000000 0.00000000 0.18024800 1
Se Se11 1 0.00000000 0.00000000 0.68024800 1
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47488416
_cell_length_b 3.47488416
_cell_length_c 28.52158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta4 Se8'
_cell_volume 298.25303708
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66666667 0.33333333 0.37393500 1.0
Ta Ta1 1 0.33333333 0.66666667 0.87393500 1.0
Ta Ta2 1 0.66666667 0.33333333 0.12140800 1.0
Ta Ta3 1 0.33333333 0.66666667 0.62140800 1.0
Se Se4 1 0.66666667 0.33333333 0.93277600 1.0
Se Se5 1 0.33333333 0.66666667 0.43277600 1.0
Se Se6 1 0.66666667 0.33333333 0.81507100 1.0
Se Se7 1 0.33333333 0.66666667 0.31507100 1.0
Se Se8 1 0.00000000 0.00000000 0.06256300 1.0
Se Se9 1 0.00000000 0.00000000 0.56256300 1.0
Se Se10 1 0.00000000 0.00000000 0.18024800 1.0
Se Se11 1 0.00000000 0.00000000 0.68024800 1.0
|
[
[
5.083874803261832e-16,
2.00622533530069,
17.8563629827
],
[
1.7374420017409447,
1.003112667650345,
3.5955729827000003
],
[
5.083874803261832e-16,
2.00622533530069,
25.05883201536
],
[
1.7374420017409447,
1.003112667650345,
10.798042015360002
],
[
5.083874803261832e-16,
2.00622533530069,
1.9173346939199991
],
[
1.7374420017409447,
1.003112667650345,
16.17812469392
],
[
5.083874803261832e-16,
2.00622533530069,
5.27446726782
],
[
1.7374420017409447,
1.003112667650345,
19.53525726782
],
[
0,
0,
26.737184390459998
],
[
0,
0,
12.47639439046
],
[
0,
0,
23.38062224816
],
[
0,
0,
9.119832248160002
]
] |
[
[
3.4748840034818884,
0,
9.843545243270688e-16
],
[
-1.7374420017409444,
3.0093380029510355,
2.1277528819759198e-16
],
[
0,
0,
28.52158
]
] |
[
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.126321
| 0
| 0.006817
| 186
| 186
|
[
"Ta",
"Se"
] |
mp-1010953
|
mp-1010953
|
MgNi
|
# generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04645300
_cell_length_b 3.04645300
_cell_length_c 3.04645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi
_chemical_formula_sum 'Mg1 Ni1'
_cell_volume 28.27375217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04645300
_cell_length_b 3.04645300
_cell_length_c 3.04645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi
_chemical_formula_sum 'Mg1 Ni1'
_cell_volume 28.27375217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.5232265,
1.5232265,
1.5232265000000003
]
] |
[
[
3.046453,
0,
1.8654144576014258e-16
],
[
-1.8654144576014258e-16,
3.046453,
1.8654144576014258e-16
],
[
0,
0,
3.046453
]
] |
[
12,
28
] |
[
1,
1,
1
] | -0.152565
| 0
| 0.044288
| 221
| 221
|
[
"Mg",
"Ni"
] |
mp-21130
|
mp-21130
|
Np(CoSi)2
|
# generated using pymatgen
data_Np(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54211829
_cell_length_b 5.54211829
_cell_length_c 5.54211829
_cell_angle_alpha 139.52482939
_cell_angle_beta 139.52482939
_cell_angle_gamma 58.57549304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(CoSi)2
_chemical_formula_sum 'Np1 Co2 Si2'
_cell_volume 71.06015402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62224000 0.62224000 0.00000000 1
Si Si4 1 0.37776000 0.37776000 0.00000000 1
|
# generated using pymatgen
data_Np(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83419000
_cell_length_b 3.83419000
_cell_length_c 9.66738200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(CoSi)2
_chemical_formula_sum 'Np2 Co4 Si4'
_cell_volume 142.12030788
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.50000000 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 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87776000 1.0
Si Si7 1 0.00000000 0.00000000 0.62224000 1.0
Si Si8 1 0.00000000 0.00000000 0.37776000 1.0
Si Si9 1 0.50000000 0.50000000 0.12224000 1.0
|
[
[
0,
0,
0
],
[
2.5758756994127205,
0.8910264767223188,
1.4447600501150808
],
[
0.5326444976564569,
2.673079430166956,
1.4447600500473128
],
[
1.9342456074243248,
2.2177292595027827,
-0.29561561810535236
],
[
1.1742745896448525,
1.3463766473864924,
3.1851357182677456
]
] |
[
[
3.5974913002908515,
0,
-1.3262990948510351
],
[
-0.48897110322167453,
3.5641059068892744,
-1.3262990949865714
],
[
0,
0,
5.54211829
]
] |
[
93,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.491815
| 0
| 0
| 139
| 139
|
[
"Co",
"Np",
"Si"
] |
mp-553932
|
mp-553932
|
GaPO4
|
# generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00549664
_cell_length_b 5.00549664
_cell_length_c 7.00209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.09092743
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPO4
_chemical_formula_sum 'Ga2 P2 O8'
_cell_volume 175.43732045
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81286900 0.81286900 0.00000000 1
Ga Ga1 1 0.18713100 0.18713100 0.50000000 1
P P2 1 0.31638700 0.68361300 0.25000000 1
P P3 1 0.68361300 0.31638700 0.75000000 1
O O4 1 0.83363300 0.22607700 0.56816300 1
O O5 1 0.16636700 0.77392300 0.06816300 1
O O6 1 0.77392300 0.16636700 0.93183700 1
O O7 1 0.73277500 0.61779900 0.78488400 1
O O8 1 0.22607700 0.83363300 0.43183700 1
O O9 1 0.61779900 0.73277500 0.21511600 1
O O10 1 0.38220100 0.26722500 0.71511600 1
O O11 1 0.26722500 0.38220100 0.28488400 1
|
# generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07322201
_cell_length_b 7.08445601
_cell_length_c 7.00209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPO4
_chemical_formula_sum 'Ga4 P4 O16'
_cell_volume 350.87464151
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.81286900 0.00000000 0.00000000 1.0
Ga Ga1 1 0.18713100 0.00000000 0.50000000 1.0
Ga Ga2 1 0.31286900 0.50000000 0.00000000 1.0
Ga Ga3 1 0.68713100 0.50000000 0.50000000 1.0
P P4 1 0.50000000 0.18361300 0.25000000 1.0
P P5 1 0.50000000 0.81638700 0.75000000 1.0
P P6 1 0.00000000 0.68361300 0.25000000 1.0
P P7 1 0.00000000 0.31638700 0.75000000 1.0
O O8 1 0.52985500 0.69622200 0.56816300 1.0
O O9 1 0.47014500 0.30377800 0.06816300 1.0
O O10 1 0.47014500 0.69622200 0.93183700 1.0
O O11 1 0.67528700 0.94251200 0.78488400 1.0
O O12 1 0.52985500 0.30377800 0.43183700 1.0
O O13 1 0.67528700 0.05748800 0.21511600 1.0
O O14 1 0.32471300 0.94251200 0.71511600 1.0
O O15 1 0.32471300 0.05748800 0.28488400 1.0
O O16 1 0.02985500 0.19622200 0.56816300 1.0
O O17 1 0.97014500 0.80377800 0.06816300 1.0
O O18 1 0.97014500 0.19622200 0.93183700 1.0
O O19 1 0.17528700 0.44251200 0.78488400 1.0
O O20 1 0.02985500 0.80377800 0.43183700 1.0
O O21 1 0.17528700 0.55748800 0.21511600 1.0
O O22 1 0.82471300 0.44251200 0.71511600 1.0
O O23 1 0.82471300 0.55748800 0.28488400 1.0
|
[
[
0.9431407263050452,
4.068807924577584,
3.064982719159416e-16
],
[
4.070299548604399,
0.9366824122141792,
3.5010490000000005
],
[
1.586187328257774,
1.5836720711865353,
1.7505245000000003
],
[
3.4272529466516697,
3.4218182656052276,
5.2515735
],
[
3.8804910523191847,
4.172741925930727,
3.9783330059740005
],
[
1.1329492225902598,
0.8327484108610352,
0.4772840059740002
],
[
4.178894942253142,
3.873864097920892,
6.524813994026002
],
[
1.918926718375408,
3.6678981815425837,
5.4958346866320005
],
[
0.8345453326563032,
1.1316262388708713,
3.023764994026001
],
[
1.34250140932742,
3.092386924579614,
1.5062633133680006
],
[
3.670938865582024,
1.9131034122121484,
5.007312313368001
],
[
3.094513556534036,
1.3375921552491787,
1.9947856866320004
]
] |
[
[
5.00549664,
0,
3.0649827191594155e-16
],
[
0.00794363490944428,
5.0054903367917625,
3.0649827191594155e-16
],
[
0,
0,
7.002098
]
] |
[
31,
31,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.585854
| 4.448
| 0.006415
| 20
| 20
|
[
"Ga",
"P",
"O"
] |
mp-2341
|
mp-2341
|
Li3N
|
# generated using pymatgen
data_Li3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56452594
_cell_length_b 3.56452594
_cell_length_c 6.34898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3N
_chemical_formula_sum 'Li6 N2'
_cell_volume 69.86153999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Li Li1 1 0.00000000 0.00000000 0.75000000 1
Li Li2 1 0.33333300 0.66666700 0.57665300 1
Li Li3 1 0.66666700 0.33333300 0.07665300 1
Li Li4 1 0.66666700 0.33333300 0.42334700 1
Li Li5 1 0.33333300 0.66666700 0.92334700 1
N N6 1 0.33333300 0.66666700 0.25000000 1
N N7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Li3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56452594
_cell_length_b 3.56452594
_cell_length_c 6.34898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3N
_chemical_formula_sum 'Li6 N2'
_cell_volume 69.86153919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.75000000 1.0
Li Li2 1 0.33333333 0.66666667 0.57665300 1.0
Li Li3 1 0.66666667 0.33333333 0.07665300 1.0
Li Li4 1 0.66666667 0.33333333 0.42334700 1.0
Li Li5 1 0.33333333 0.66666667 0.92334700 1.0
N N6 1 0.33333333 0.66666667 0.25000000 1.0
N N7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
4.761735
],
[
0,
0,
1.587245
],
[
1.7822629996327852,
1.0289899997933696,
2.6878216360600002
],
[
1.6414551202472076e-16,
2.0579799995867396,
5.862311636060001
],
[
1.6414551202472076e-16,
2.0579799995867396,
3.6611583639400003
],
[
1.7822629996327852,
1.0289899997933696,
0.48666836394000057
],
[
1.7822629996327852,
1.0289899997933696,
4.761735000000001
],
[
1.6414551202472076e-16,
2.0579799995867396,
1.5872450000000005
]
] |
[
[
3.5645259992655696,
0,
1.009748035025831e-15
],
[
-1.782262999632785,
3.0869699993801087,
2.182642641449355e-16
],
[
0,
0,
6.34898
]
] |
[
3,
3,
3,
3,
3,
3,
7,
7
] |
[
1,
1,
1
] | -0.445376
| 1.4226
| 0.011415
| 194
| 194
|
[
"Li",
"N"
] |
mp-758252
|
mp-758252
|
LiV2F5
|
# generated using pymatgen
data_LiV2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52449204
_cell_length_b 5.52449204
_cell_length_c 10.40709500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.43162124
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2F5
_chemical_formula_sum 'Li2 V4 F10'
_cell_volume 222.89628118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81938400 0.18061600 0.25000000 1
Li Li1 1 0.18061600 0.81938400 0.75000000 1
V V2 1 0.85669100 0.14330900 0.56399300 1
V V3 1 0.85669100 0.14330900 0.93600700 1
V V4 1 0.14330900 0.85669100 0.06399300 1
V V5 1 0.14330900 0.85669100 0.43600700 1
F F6 1 0.67845400 0.32154600 0.05595000 1
F F7 1 0.67845400 0.32154600 0.44405000 1
F F8 1 0.94570700 0.05429300 0.11781800 1
F F9 1 0.94570700 0.05429300 0.38218200 1
F F10 1 0.76610900 0.23389100 0.75000000 1
F F11 1 0.23389100 0.76610900 0.25000000 1
F F12 1 0.05429300 0.94570700 0.88218200 1
F F13 1 0.05429300 0.94570700 0.61781800 1
F F14 1 0.32154600 0.67845400 0.94405000 1
F F15 1 0.32154600 0.67845400 0.55595000 1
|
# generated using pymatgen
data_LiV2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18978400
_cell_length_b 10.22378400
_cell_length_c 10.40709500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2F5
_chemical_formula_sum 'Li4 V8 F20'
_cell_volume 445.79256217
_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 0.18061600 0.75000000 1.0
Li Li1 1 0.50000000 0.31938400 0.25000000 1.0
Li Li2 1 0.50000000 0.68061600 0.75000000 1.0
Li Li3 1 0.00000000 0.81938400 0.25000000 1.0
V V4 1 0.00000000 0.14330900 0.06399300 1.0
V V5 1 0.00000000 0.14330900 0.43600700 1.0
V V6 1 0.50000000 0.35669100 0.56399300 1.0
V V7 1 0.50000000 0.35669100 0.93600700 1.0
V V8 1 0.50000000 0.64330900 0.06399300 1.0
V V9 1 0.50000000 0.64330900 0.43600700 1.0
V V10 1 0.00000000 0.85669100 0.56399300 1.0
V V11 1 0.00000000 0.85669100 0.93600700 1.0
F F12 1 0.00000000 0.32154600 0.55595000 1.0
F F13 1 0.00000000 0.32154600 0.94405000 1.0
F F14 1 0.00000000 0.05429300 0.61781800 1.0
F F15 1 0.00000000 0.05429300 0.88218200 1.0
F F16 1 0.00000000 0.23389100 0.25000000 1.0
F F17 1 0.50000000 0.26610900 0.75000000 1.0
F F18 1 0.50000000 0.44570700 0.38218200 1.0
F F19 1 0.50000000 0.44570700 0.11781800 1.0
F F20 1 0.50000000 0.17845400 0.44405000 1.0
F F21 1 0.50000000 0.17845400 0.05595000 1.0
F F22 1 0.50000000 0.82154600 0.55595000 1.0
F F23 1 0.50000000 0.82154600 0.94405000 1.0
F F24 1 0.50000000 0.55429300 0.61781800 1.0
F F25 1 0.50000000 0.55429300 0.88218200 1.0
F F26 1 0.50000000 0.73389100 0.25000000 1.0
F F27 1 0.00000000 0.76610900 0.75000000 1.0
F F28 1 0.00000000 0.94570700 0.38218200 1.0
F F29 1 0.00000000 0.94570700 0.11781800 1.0
F F30 1 0.00000000 0.67845400 0.44405000 1.0
F F31 1 0.00000000 0.67845400 0.05595000 1.0
|
[
[
8.91462158424772e-16,
1.846578970627147,
7.80532125
],
[
2.094891999442246,
3.2653130284957066,
2.6017737500000013
],
[
3.6107146756860965e-16,
1.4651602610045935,
4.5375662696650005
],
[
3.6107146756860965e-16,
1.4651602610045935,
0.6659812303350011
],
[
2.094891999442246,
3.646731738118259,
9.741113769665002
],
[
2.094891999442246,
3.646731738118259,
5.869528730335001
],
[
8.530504231299744e-16,
3.287416849499914,
9.82481803475
],
[
8.530504231299744e-16,
3.287416849499914,
5.78582446525
],
[
9.919263244853552e-16,
0.5550799046167545,
9.18095188129
],
[
9.919263244853552e-16,
0.5550799046167545,
6.42969061871
],
[
4.0500646700850785e-16,
2.3912510631336863,
2.6017737500000004
],
[
2.0948919994422455,
2.720640935989167,
7.805321250000001
],
[
2.094891999442247,
4.556812094506098,
1.2261431187100011
],
[
2.094891999442247,
4.556812094506098,
3.9774043812900017
],
[
2.094891999442246,
1.824475149622939,
0.5822769652500026
],
[
2.094891999442246,
1.824475149622939,
4.621270534750001
]
] |
[
[
4.189783998884492,
0,
1.1868692109211594e-15
],
[
-2.0948919994422455,
5.111891999122853,
3.382775746850516e-16
],
[
0,
0,
10.407095
]
] |
[
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.977754
| 2.2369
| 0.063697
| 63
| 63
|
[
"F",
"Li",
"V"
] |
mp-1228386
|
mp-1228386
|
Ba2CeZrO6
|
# generated using pymatgen
data_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35918900
_cell_length_b 6.18021651
_cell_length_c 6.18021651
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeZrO6
_chemical_formula_sum 'Ba2 Ce1 Zr1 O6'
_cell_volume 166.49955537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.25761800 0.25761800 1
O O5 1 0.00000000 0.74238200 0.74238200 1
O O6 1 0.00000000 0.25761800 0.74238200 1
O O7 1 0.00000000 0.74238200 0.25761800 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18021651
_cell_length_b 6.18021651
_cell_length_c 4.35918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeZrO6
_chemical_formula_sum 'Ba2 Ce1 Zr1 O6'
_cell_volume 166.49955563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.25761800 0.25761800 0.00000000 1.0
O O5 1 0.74238200 0.74238200 0.00000000 1.0
O O6 1 0.74238200 0.25761800 0.00000000 1.0
O O7 1 0.25761800 0.74238200 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.1795945,
3.090108255,
3.2267623056843694e-16
],
[
2.1795945,
0,
3.090108255
],
[
0,
0,
0
],
[
-1.8921455917522816e-16,
3.090108255,
3.090108255
],
[
-9.749015261120786e-17,
1.59213501687318,
1.5921350168731803
],
[
-2.809389657392485e-16,
4.58808149312682,
4.58808149312682
],
[
-9.749015261120786e-17,
1.59213501687318,
4.58808149312682
],
[
-2.809389657392485e-16,
4.58808149312682,
1.5921350168731805
],
[
2.1795945,
0,
1.3346167139320877e-16
],
[
2.1795945,
3.090108255,
3.0901082550000005
]
] |
[
[
4.359189,
0,
2.6692334278641754e-16
],
[
-3.7842911835045633e-16,
6.18021651,
3.7842911835045633e-16
],
[
0,
0,
6.18021651
]
] |
[
56,
56,
58,
40,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.583111
| 2.3379
| 0.031777
| 123
| 123
|
[
"Ba",
"Ce",
"O",
"Zr"
] |
mp-1025127
|
mp-1025127
|
UB2Rh2C
|
# generated using pymatgen
data_UB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80080957
_cell_length_b 5.80080957
_cell_length_c 5.80080957
_cell_angle_alpha 141.80179198
_cell_angle_beta 141.80179198
_cell_angle_gamma 55.12747868
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2Rh2C
_chemical_formula_sum 'U1 B2 Rh2 C1'
_cell_volume 74.10333807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.64656300 0.64656300 0.00000000 1
B B2 1 0.35343700 0.35343700 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_UB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79608600
_cell_length_b 3.79608600
_cell_length_c 10.28479600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2Rh2C
_chemical_formula_sum 'U2 B4 Rh4 C2'
_cell_volume 148.20667627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.85343700 1.0
B B3 1 0.00000000 0.00000000 0.64656300 1.0
B B4 1 0.00000000 0.00000000 0.35343700 1.0
B B5 1 0.50000000 0.50000000 0.14656300 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.041222587075301,
2.302572363061545,
0.09418769334770802
],
[
1.1158132888954877,
1.2586774502769,
3.222439495866334
],
[
0.5742135262504202,
2.6709373600038337,
1.6583135946101315
],
[
2.5828223497203684,
0.8903124533346111,
1.658313594603911
],
[
1.5785179379853942,
1.7806249066692224,
4.558718379607021
]
] |
[
[
3.5871267614553424,
0,
-1.2420911903991994
],
[
-0.4300908854845539,
3.561249813338445,
-1.242091190386758
],
[
0,
0,
5.80080957
]
] |
[
92,
5,
5,
45,
45,
6
] |
[
1,
1,
1
] | -0.432408
| 0
| 0.041298
| 139
| 139
|
[
"U",
"B",
"Rh",
"C"
] |
mp-510283
|
mp-510283
|
CsGaSe3
|
# generated using pymatgen
data_CsGaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.29842600
_cell_length_b 6.91203500
_cell_length_c 7.96936651
_cell_angle_alpha 73.47369705
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGaSe3
_chemical_formula_sum 'Cs4 Ga4 Se12'
_cell_volume 702.27600091
_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 0.58089100 0.78567900 0.74682500 1
Cs Cs1 1 0.08089100 0.71432100 0.25317500 1
Cs Cs2 1 0.41910900 0.21432100 0.25317500 1
Cs Cs3 1 0.91910900 0.28567900 0.74682500 1
Ga Ga4 1 0.72799400 0.85712200 0.18248700 1
Ga Ga5 1 0.22799400 0.64287800 0.81751300 1
Ga Ga6 1 0.27200600 0.14287800 0.81751300 1
Ga Ga7 1 0.77200600 0.35712200 0.18248700 1
Se Se8 1 0.92150200 0.15353500 0.29430700 1
Se Se9 1 0.42150200 0.34646500 0.70569300 1
Se Se10 1 0.07849800 0.84646500 0.70569300 1
Se Se11 1 0.57849800 0.65353500 0.29430700 1
Se Se12 1 0.32579700 0.81301500 0.99368800 1
Se Se13 1 0.82579700 0.68698500 0.00631200 1
Se Se14 1 0.67420300 0.18698500 0.00631200 1
Se Se15 1 0.17420300 0.31301500 0.99368800 1
Se Se16 1 0.82447900 0.86358500 0.44420100 1
Se Se17 1 0.32447900 0.63641500 0.55579900 1
Se Se18 1 0.17552100 0.13641500 0.55579900 1
Se Se19 1 0.67552100 0.36358500 0.44420100 1
|
# generated using pymatgen
data_CsGaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91203500
_cell_length_b 13.29842600
_cell_length_c 7.96936651
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.52630295
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGaSe3
_chemical_formula_sum 'Cs4 Ga4 Se12'
_cell_volume 702.27600117
_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 0.21432100 0.58089100 0.74682500 1.0
Cs Cs1 1 0.28567900 0.08089100 0.25317500 1.0
Cs Cs2 1 0.78567900 0.41910900 0.25317500 1.0
Cs Cs3 1 0.71432100 0.91910900 0.74682500 1.0
Ga Ga4 1 0.14287800 0.72799400 0.18248700 1.0
Ga Ga5 1 0.35712200 0.22799400 0.81751300 1.0
Ga Ga6 1 0.85712200 0.27200600 0.81751300 1.0
Ga Ga7 1 0.64287800 0.77200600 0.18248700 1.0
Se Se8 1 0.84646500 0.92150200 0.29430700 1.0
Se Se9 1 0.65353500 0.42150200 0.70569300 1.0
Se Se10 1 0.15353500 0.07849800 0.70569300 1.0
Se Se11 1 0.34646500 0.57849800 0.29430700 1.0
Se Se12 1 0.18698500 0.32579700 0.99368800 1.0
Se Se13 1 0.31301500 0.82579700 0.00631200 1.0
Se Se14 1 0.81301500 0.67420300 0.00631200 1.0
Se Se15 1 0.68698500 0.17420300 0.99368800 1.0
Se Se16 1 0.13641500 0.82447900 0.44420100 1.0
Se Se17 1 0.36358500 0.32447900 0.55579900 1.0
Se Se18 1 0.86358500 0.17552100 0.55579900 1.0
Se Se19 1 0.63641500 0.67552100 0.44420100 1.0
|
[
[
-0.21160574440543603,
5.7058520385087785,
5.573490022433999
],
[
1.4006932438826418,
1.9342939642479295,
12.222703022433999
],
[
4.856710743882642,
1.9342939642479295,
7.724935977566001
],
[
3.244411755594564,
5.705852038508779,
1.0757229775660013
],
[
0.5738924817245957,
1.3942273236050635,
3.6172516625559994
],
[
0.6151950177526082,
6.245918679151645,
10.266464662556
],
[
4.071212517752608,
6.245918679151646,
9.681174337444
],
[
4.029909981724597,
1.3942273236050637,
3.0319613374440006
],
[
5.183622338611139,
2.2485484496333186,
1.0438998441479999
],
[
2.9175001608660676,
5.391597553123391,
7.693112844148
],
[
-0.5385173391339326,
5.39159755312339,
12.254526155852
],
[
1.7276048386111382,
2.2485484496333186,
5.605313155852
],
[
-0.9601742738844949,
7.591921401187308,
8.965838704478
],
[
2.1492617733617005,
0.048224601569400324,
2.316625704478
],
[
5.605279273361701,
0.048224601569400345,
4.332587295522
],
[
2.495843226115505,
7.591921401187309,
10.981800295522
],
[
-0.06406731863722707,
3.3937604945705333,
2.3341530299460005
],
[
1.2531548181144312,
4.246385508186176,
8.983366029946
],
[
4.709172318114431,
4.246385508186176,
10.964272970054
],
[
3.3919501813627737,
3.3937604945705333,
4.3150599700539995
]
] |
[
[
6.912035,
0,
4.232400769172238e-16
],
[
-2.2669300005227946,
7.640146002756708,
4.879829593851807e-16
],
[
0,
0,
13.298426
]
] |
[
55,
55,
55,
55,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.072717
| 1.7059
| 0
| 14
| 14
|
[
"Cs",
"Ga",
"Se"
] |
mp-1185508
|
mp-1185508
|
LuScCu2
|
# generated using pymatgen
data_LuScCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72252436
_cell_length_b 4.72252436
_cell_length_c 4.72252436
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuScCu2
_chemical_formula_sum 'Lu1 Sc1 Cu2'
_cell_volume 74.47450458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 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_LuScCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67865800
_cell_length_b 6.67865800
_cell_length_c 6.67865800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuScCu2
_chemical_formula_sum 'Lu4 Sc4 Cu8'
_cell_volume 297.89801811
_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 0.00000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 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
|
[
[
2.726550710500566,
1.927962496643948,
4.7225243599999995
],
[
0,
0,
0
],
[
1.3632753552502825,
0.9639812483219742,
2.3612621799999993
],
[
4.089826065750849,
2.8919437449659227,
7.08378654
]
] |
[
[
4.089826065750848,
0,
2.3612621800000007
],
[
1.3632753552502825,
3.8559249932878967,
2.36126218
],
[
0,
0,
4.7225243599999995
]
] |
[
71,
21,
29,
29
] |
[
1,
1,
1
] | -0.27912
| 0
| 0
| 225
| 225
|
[
"Cu",
"Lu",
"Sc"
] |
mp-22880
|
mp-22880
|
FeBr2
|
# generated using pymatgen
data_FeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72800162
_cell_length_b 3.72800162
_cell_length_c 6.55784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999328
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBr2
_chemical_formula_sum 'Fe1 Br2'
_cell_volume 78.93029552
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Br Br1 1 0.66666700 0.33333300 0.22866900 1
Br Br2 1 0.33333300 0.66666700 0.77133100 1
|
# generated using pymatgen
data_FeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72800162
_cell_length_b 3.72800162
_cell_length_c 6.55784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBr2
_chemical_formula_sum 'Fe1 Br2'
_cell_volume 78.93029013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Br Br1 1 0.66666667 0.33333333 0.22866900 1.0
Br Br2 1 0.33333333 0.66666667 0.77133100 1.0
|
[
[
0,
0,
0
],
[
-5.820529983422206e-16,
2.152362665972546,
5.058266056371
],
[
1.864000999331712,
1.0761813329862728,
1.499574943629001
]
] |
[
[
3.728001998663424,
0,
1.056057016696852e-15
],
[
-1.8640009993317133,
3.228543998958819,
2.2827426255745736e-16
],
[
0,
0,
6.557841
]
] |
[
26,
35,
35
] |
[
1,
1,
1
] | -0.796669
| 0.5075
| 0
| 164
| 164
|
[
"Fe",
"Br"
] |
mp-21126
|
mp-21126
|
V2PbO6
|
# generated using pymatgen
data_V2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71437700
_cell_length_b 8.33687242
_cell_length_c 9.67269543
_cell_angle_alpha 108.44912975
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.87166742
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2PbO6
_chemical_formula_sum 'V4 Pb2 O12'
_cell_volume 276.18735983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59808500 0.19616900 0.84179600 1
V V1 1 0.40191500 0.80383100 0.15820400 1
V V2 1 0.83509700 0.67019400 0.36121200 1
V V3 1 0.16490300 0.32980600 0.63878700 1
Pb Pb4 1 0.87522000 0.75044100 0.77216500 1
Pb Pb5 1 0.12478000 0.24955900 0.22783500 1
O O6 1 0.66239100 0.32478100 0.69572600 1
O O7 1 0.33760900 0.67521900 0.30427500 1
O O8 1 0.89254200 0.78508400 0.20738800 1
O O9 1 0.10745800 0.21491600 0.79261200 1
O O10 1 0.65194700 0.30389400 0.02066400 1
O O11 1 0.34805300 0.69610600 0.97933600 1
O O12 1 0.10199000 0.20398000 0.46406900 1
O O13 1 0.89801000 0.79602000 0.53593200 1
O O14 1 0.48883700 0.97767400 0.81772000 1
O O15 1 0.72800200 0.45600400 0.35215300 1
O O16 1 0.27199800 0.54399500 0.64784700 1
O O17 1 0.51116300 0.02232600 0.18227900 1
|
# generated using pymatgen
data_V2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.25475817
_cell_length_b 3.71437700
_cell_length_c 9.67269543
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.94254086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2PbO6
_chemical_formula_sum 'V8 Pb4 O24'
_cell_volume 552.37471979
_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
V V0 1 0.59808500 0.00000000 0.84179600 1.0
V V1 1 0.90191500 0.50000000 0.15820400 1.0
V V2 1 0.83509750 0.00000000 0.36121200 1.0
V V3 1 0.66490250 0.50000000 0.63878800 1.0
V V4 1 0.09808500 0.50000000 0.84179600 1.0
V V5 1 0.40191500 0.00000000 0.15820400 1.0
V V6 1 0.33509750 0.50000000 0.36121200 1.0
V V7 1 0.16490250 0.00000000 0.63878800 1.0
Pb Pb8 1 0.87522100 0.00000000 0.77216500 1.0
Pb Pb9 1 0.62477900 0.50000000 0.22783500 1.0
Pb Pb10 1 0.37522100 0.50000000 0.77216500 1.0
Pb Pb11 1 0.12477900 0.00000000 0.22783500 1.0
O O12 1 0.66239100 0.00000000 0.69572600 1.0
O O13 1 0.83760900 0.50000000 0.30427400 1.0
O O14 1 0.89254250 0.00000000 0.20738800 1.0
O O15 1 0.60745750 0.50000000 0.79261200 1.0
O O16 1 0.65194750 0.00000000 0.02066400 1.0
O O17 1 0.84805250 0.50000000 0.97933600 1.0
O O18 1 0.60199050 0.50000000 0.46406900 1.0
O O19 1 0.89800950 0.00000000 0.53593100 1.0
O O20 1 0.98883750 0.50000000 0.81772000 1.0
O O21 1 0.72800250 0.00000000 0.35215300 1.0
O O22 1 0.77199750 0.50000000 0.64784700 1.0
O O23 1 0.51116250 0.00000000 0.18228000 1.0
O O24 1 0.16239100 0.50000000 0.69572600 1.0
O O25 1 0.33760900 0.00000000 0.30427400 1.0
O O26 1 0.39254250 0.50000000 0.20738800 1.0
O O27 1 0.10745750 0.00000000 0.79261200 1.0
O O28 1 0.15194750 0.50000000 0.02066400 1.0
O O29 1 0.34805250 0.00000000 0.97933600 1.0
O O30 1 0.10199050 0.00000000 0.46406900 1.0
O O31 1 0.39800950 0.50000000 0.53593100 1.0
O O32 1 0.48883750 0.00000000 0.81772000 1.0
O O33 1 0.22800250 0.50000000 0.35215300 1.0
O O34 1 0.27199750 0.00000000 0.64784700 1.0
O O35 1 0.01116250 0.50000000 0.18228000 1.0
|
[
[
1.8571902592685758,
1.5079977108026925,
7.6248820838581155
],
[
-0.000002258429626360715,
6.179239879248194,
-0.5904946349059071
],
[
1.8571881654652589,
5.151940509426564,
1.725715482610816
],
[
-1.6462630948931962e-7,
2.5352970806243227,
5.308662293645962
],
[
1.8571862682205817,
5.768818264315378,
5.489022387100464
],
[
0.0000017326183673341293,
1.9184193257355093,
1.545365061851744
],
[
1.8571901950704746,
2.496668711734317,
5.872673396339496
],
[
-0.0000021942315255562974,
5.1905688783165695,
1.1617237253081412
],
[
1.8571881081166453,
6.035127236147511,
-0.06529242315608459
],
[
-1.0727769637495634e-7,
1.6521103539033763,
7.099679872108292
],
[
1.8571883483079519,
2.3361053801909244,
-0.6018893872270175
],
[
-3.474690023601942e-7,
5.351132209859963,
7.636276836179225
],
[
-1.0181887110270768e-7,
1.5680427236185799,
3.9506360335305413
],
[
1.8571881026578203,
6.119194866432307,
3.0837610881170963
],
[
-4.88016781077802e-7,
7.515612323615411,
5.330151389956681
],
[
1.8571882723805642,
3.5054110900135647,
2.2031897211710727
],
[
0.0000015856473842813672,
4.181818812799732,
4.831200366089115
],
[
1.8571884888557304,
0.1716252664354761,
1.704226386300097
]
] |
[
[
3.714377,
0,
2.274399951938274e-16
],
[
-1.8571889991610506,
7.687237590050887,
-2.6383079810477916
],
[
0,
0,
9.67269543
]
] |
[
23,
23,
23,
23,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.212234
| 2.2643
| 0
| 12
| 12
|
[
"O",
"Pb",
"V"
] |
mp-9023
|
mp-9023
|
ScSiAu
|
# generated using pymatgen
data_ScSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26165792
_cell_length_b 4.26165792
_cell_length_c 6.86278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiAu
_chemical_formula_sum 'Sc2 Si2 Au2'
_cell_volume 107.94142323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Sc Sc1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.70364100 1
Si Si3 1 0.00000000 0.00000000 0.29635900 1
Au Au4 1 0.33333300 0.66666700 0.21597900 1
Au Au5 1 0.33333300 0.66666700 0.78402100 1
|
# generated using pymatgen
data_ScSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26165792
_cell_length_b 4.26165792
_cell_length_c 6.86278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiAu
_chemical_formula_sum 'Sc2 Si2 Au2'
_cell_volume 107.94142182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.70364100 1.0
Si Si3 1 0.00000000 0.00000000 0.29635900 1.0
Au Au4 1 0.33333333 0.66666667 0.21597900 1.0
Au Au5 1 0.33333333 0.66666667 0.78402100 1.0
|
[
[
6.419255869507098e-16,
2.460469332306143,
6.862784000000001
],
[
6.419255869507098e-16,
2.460469332306143,
3.431392
],
[
0,
0,
2.0338478034559997
],
[
0,
0,
4.828936196544
],
[
2.1308289989710376,
1.230234666153071,
5.380566774464001
],
[
2.1308289989710376,
1.230234666153071,
1.4822172255360004
]
] |
[
[
4.2616579979420735,
0,
1.2072294577906716e-15
],
[
-2.1308289989710354,
3.690703998459213,
2.6095128653944835e-16
],
[
0,
0,
6.862784
]
] |
[
21,
21,
14,
14,
79,
79
] |
[
1,
1,
1
] | -0.720268
| 0
| 0
| 187
| 187
|
[
"Sc",
"Si",
"Au"
] |
mp-1206466
|
mp-1206466
|
SbPbBrO2
|
# generated using pymatgen
data_SbPbBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07362690
_cell_length_b 7.07362690
_cell_length_c 5.56987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.97317332
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPbBrO2
_chemical_formula_sum 'Sb2 Pb2 Br2 O4'
_cell_volume 207.19845939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.92462200 0.07537800 0.25000000 1
Sb Sb1 1 0.07537800 0.92462200 0.75000000 1
Pb Pb2 1 0.61228000 0.38772000 0.25000000 1
Pb Pb3 1 0.38772000 0.61228000 0.75000000 1
Br Br4 1 0.25510600 0.74489400 0.25000000 1
Br Br5 1 0.74489400 0.25510600 0.75000000 1
O O6 1 0.22497500 0.22497500 0.00000000 1
O O7 1 0.77502500 0.77502500 0.00000000 1
O O8 1 0.77502500 0.77502500 0.50000000 1
O O9 1 0.22497500 0.22497500 0.50000000 1
|
# generated using pymatgen
data_SbPbBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75723200
_cell_length_b 12.92281199
_cell_length_c 5.56987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPbBrO2
_chemical_formula_sum 'Sb4 Pb4 Br4 O8'
_cell_volume 414.39691837
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.07537800 0.75000000 1.0
Sb Sb1 1 0.50000000 0.42462200 0.25000000 1.0
Sb Sb2 1 0.50000000 0.57537800 0.75000000 1.0
Sb Sb3 1 0.00000000 0.92462200 0.25000000 1.0
Pb Pb4 1 0.00000000 0.38772000 0.75000000 1.0
Pb Pb5 1 0.50000000 0.11228000 0.25000000 1.0
Pb Pb6 1 0.50000000 0.88772000 0.75000000 1.0
Pb Pb7 1 0.00000000 0.61228000 0.25000000 1.0
Br Br8 1 0.50000000 0.24489400 0.75000000 1.0
Br Br9 1 0.00000000 0.25510600 0.25000000 1.0
Br Br10 1 0.00000000 0.74489400 0.75000000 1.0
Br Br11 1 0.50000000 0.75510600 0.25000000 1.0
O O12 1 0.77502500 0.00000000 0.00000000 1.0
O O13 1 0.22497500 0.00000000 0.00000000 1.0
O O14 1 0.22497500 0.00000000 0.50000000 1.0
O O15 1 0.77502500 0.00000000 0.50000000 1.0
O O16 1 0.27502500 0.50000000 0.00000000 1.0
O O17 1 0.72497500 0.50000000 0.00000000 1.0
O O18 1 0.72497500 0.50000000 0.50000000 1.0
O O19 1 0.27502500 0.50000000 0.50000000 1.0
|
[
[
4.17740925,
0.39640874057408293,
0.889787944875556
],
[
1.3924697500000018,
4.8625360519924765,
3.8409305194954393
],
[
4.177409250000001,
2.038998074973907,
4.576780784673922
],
[
1.3924697500000014,
3.2199467175926535,
0.1539376796970736
],
[
4.177409250000002,
3.9173564223140747,
1.719359135847769
],
[
1.3924697500000005,
1.341588370252486,
3.011359328523226
],
[
5.569879000000002,
4.075813687858897,
5.257814289676632
],
[
5.569879000000001,
1.1831311047076623,
6.546531074694364
],
[
2.7849395,
1.1831311047076623,
6.5465310746943635
],
[
2.784939500000002,
4.075813687858897,
5.257814289676631
]
] |
[
[
5.569879,
0,
3.4105672444940306e-16
],
[
2.0134231422205205e-15,
5.258944792566559,
-2.3429084356290035
],
[
0,
0,
7.0736269
]
] |
[
51,
51,
82,
82,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.626472
| 1.8828
| 0
| 63
| 63
|
[
"Br",
"O",
"Pb",
"Sb"
] |
mp-1187436
|
mp-1187436
|
Ti2CuRe
|
# generated using pymatgen
data_Ti2CuRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38475077
_cell_length_b 4.38475077
_cell_length_c 4.38475077
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CuRe
_chemical_formula_sum 'Ti2 Cu1 Re1'
_cell_volume 59.61008483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2CuRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20097401
_cell_length_b 6.20097401
_cell_length_c 6.20097401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CuRe
_chemical_formula_sum 'Ti8 Cu4 Re4'
_cell_volume 238.44034008
_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 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.797305556083379,
2.685100508943911,
6.577126155
],
[
1.2657685186944596,
0.895033502981303,
2.192375385
],
[
2.5315370373889188,
1.7900670059626078,
4.384750770000001
],
[
0,
0,
0
]
] |
[
[
3.7973055560833786,
0,
2.1923753849999996
],
[
1.2657685186944605,
3.580134011925214,
2.1923753849999996
],
[
0,
0,
4.38475077
]
] |
[
22,
22,
29,
75
] |
[
1,
1,
1
] | -0.270809
| 0
| 0
| 225
| 225
|
[
"Cu",
"Re",
"Ti"
] |
mp-610631
|
mp-610631
|
LaGeAu
|
# generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55606745
_cell_length_b 4.55606745
_cell_length_c 8.19178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999209
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGeAu
_chemical_formula_sum 'La2 Ge2 Au2'
_cell_volume 147.26154191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00940300 1
La La1 1 0.00000000 0.00000000 0.50940300 1
Ge Ge2 1 0.33333300 0.66666700 0.77814400 1
Ge Ge3 1 0.66666700 0.33333300 0.27814400 1
Au Au4 1 0.66666700 0.33333300 0.74935300 1
Au Au5 1 0.33333300 0.66666700 0.24935300 1
|
# generated using pymatgen
data_LaGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55606745
_cell_length_b 4.55606745
_cell_length_c 8.19178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGeAu
_chemical_formula_sum 'La2 Ge2 Au2'
_cell_volume 147.26152985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00940300 1.0
La La1 1 0.00000000 0.00000000 0.50940300 1.0
Ge Ge2 1 0.33333333 0.66666667 0.77814400 1.0
Ge Ge3 1 0.66666667 0.33333333 0.27814400 1.0
Au Au4 1 0.66666667 0.33333333 0.74935300 1.0
Au Au5 1 0.33333333 0.66666667 0.24935300 1.0
|
[
[
0,
0,
8.114754673854
],
[
0,
0,
4.018863673854
],
[
2.2780339973608137,
1.3152233319359288,
1.8173959873920014
],
[
1.0156295066169098e-15,
2.6304466638718575,
5.913286987392001
],
[
1.0156295066169098e-15,
2.6304466638718575,
2.053245582954
],
[
2.2780339973608137,
1.3152233319359288,
6.149136582954
]
] |
[
[
4.5560679947216265,
0,
1.2906290222212203e-15
],
[
-2.2780339973608124,
3.945669995807786,
2.7897867096709717e-16
],
[
0,
0,
8.191782
]
] |
[
57,
57,
32,
32,
79,
79
] |
[
1,
1,
1
] | -0.876957
| 0
| 0
| 186
| 186
|
[
"Au",
"Ge",
"La"
] |
mp-1218875
|
mp-1218875
|
Sr2(AlAg)5
|
# generated using pymatgen
data_Sr2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51110800
_cell_length_b 5.51429800
_cell_length_c 10.03019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(AlAg)5
_chemical_formula_sum 'Sr2 Al5 Ag5'
_cell_volume 249.50700703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.75136200 0.25188100 1
Al Al4 1 0.50000000 0.24863800 0.74811900 1
Al Al5 1 0.50000000 0.24863800 0.25188100 1
Al Al6 1 0.50000000 0.75136200 0.74811900 1
Ag Ag7 1 0.00000000 0.50000000 0.31629300 1
Ag Ag8 1 0.00000000 0.00000000 0.83283500 1
Ag Ag9 1 0.00000000 0.00000000 0.16716500 1
Ag Ag10 1 0.00000000 0.50000000 0.68370700 1
Ag Ag11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51110800
_cell_length_b 5.51429800
_cell_length_c 10.03019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(AlAg)5
_chemical_formula_sum 'Sr2 Al5 Ag5'
_cell_volume 249.50700703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.75136200 0.25188100 1.0
Al Al4 1 0.50000000 0.24863800 0.74811900 1.0
Al Al5 1 0.50000000 0.24863800 0.25188100 1.0
Al Al6 1 0.50000000 0.75136200 0.74811900 1.0
Ag Ag7 1 0.00000000 0.50000000 0.31629300 1.0
Ag Ag8 1 0.00000000 0.00000000 0.83283500 1.0
Ag Ag9 1 0.00000000 0.00000000 0.16716500 1.0
Ag Ag10 1 0.00000000 0.50000000 0.68370700 1.0
Ag Ag11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.688266848811163e-16,
2.757149,
1.688266848811163e-16
],
[
0,
0,
5.0150965
],
[
2.255554,
0,
1.3811284932020047e-16
],
[
2.2555539999999996,
4.143233973876,
2.526415043033001
],
[
2.255554,
1.3710640261240001,
7.503777956967
],
[
2.255554,
1.3710640261240001,
2.526415043033001
],
[
2.2555539999999996,
4.143233973876,
7.503777956967
],
[
-1.688266848811163e-16,
2.757149,
3.172479834549
],
[
0,
0,
8.353495787155
],
[
0,
0,
1.6766972128450002
],
[
-1.688266848811163e-16,
2.757149,
6.857713165451
],
[
2.255554,
2.757149,
5.0150965
]
] |
[
[
4.511108,
0,
2.7622569864040093e-16
],
[
-3.376533697622326e-16,
5.514298,
3.376533697622326e-16
],
[
0,
0,
10.030193
]
] |
[
38,
38,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.268067
| 0
| 0
| 47
| 47
|
[
"Ag",
"Al",
"Sr"
] |
mp-3103
|
mp-3103
|
Nb4AlC3
|
# generated using pymatgen
data_Nb4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16040250
_cell_length_b 3.16040250
_cell_length_c 24.36537800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4AlC3
_chemical_formula_sum 'Nb8 Al2 C6'
_cell_volume 210.76016664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.34276600 1
Nb Nb1 1 0.00000000 0.00000000 0.84276600 1
Nb Nb2 1 0.00000000 0.00000000 0.65723400 1
Nb Nb3 1 0.00000000 0.00000000 0.15723400 1
Nb Nb4 1 0.33333300 0.66666700 0.44481900 1
Nb Nb5 1 0.66666700 0.33333300 0.94481900 1
Nb Nb6 1 0.66666700 0.33333300 0.55518100 1
Nb Nb7 1 0.33333300 0.66666700 0.05518100 1
Al Al8 1 0.66666700 0.33333300 0.75000000 1
Al Al9 1 0.33333300 0.66666700 0.25000000 1
C C10 1 0.66666700 0.33333300 0.39130000 1
C C11 1 0.33333300 0.66666700 0.89130000 1
C C12 1 0.33333300 0.66666700 0.60870000 1
C C13 1 0.00000000 0.00000000 0.00000000 1
C C14 1 0.66666700 0.33333300 0.10870000 1
C C15 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Nb4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16040250
_cell_length_b 3.16040250
_cell_length_c 24.36537800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4AlC3
_chemical_formula_sum 'Nb8 Al2 C6'
_cell_volume 210.76018852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.34276600 1.0
Nb Nb1 1 0.00000000 0.00000000 0.84276600 1.0
Nb Nb2 1 0.00000000 0.00000000 0.65723400 1.0
Nb Nb3 1 0.00000000 0.00000000 0.15723400 1.0
Nb Nb4 1 0.33333333 0.66666667 0.44481900 1.0
Nb Nb5 1 0.66666667 0.33333333 0.94481900 1.0
Nb Nb6 1 0.66666667 0.33333333 0.55518100 1.0
Nb Nb7 1 0.33333333 0.66666667 0.05518100 1.0
Al Al8 1 0.66666667 0.33333333 0.75000000 1.0
Al Al9 1 0.33333333 0.66666667 0.25000000 1.0
C C10 1 0.66666667 0.33333333 0.39130000 1.0
C C11 1 0.33333333 0.66666667 0.89130000 1.0
C C12 1 0.33333333 0.66666667 0.60870000 1.0
C C13 1 0.00000000 0.00000000 0.00000000 1.0
C C14 1 0.66666667 0.33333333 0.10870000 1.0
C C15 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
16.013754844452
],
[
0,
0,
3.8310658444519996
],
[
0,
0,
8.351623155548003
],
[
0,
0,
20.534312155548
],
[
1.580200998016055,
0.9123296655556109,
13.527194923418001
],
[
-3.582022089290067e-16,
1.8246593311112216,
1.344505923418004
],
[
-3.582022089290067e-16,
1.8246593311112216,
10.838183076582
],
[
1.580200998016055,
0.9123296655556109,
23.020872076582
],
[
-3.582022089290067e-16,
1.8246593311112216,
6.0913445
],
[
1.580200998016055,
0.9123296655556109,
18.2740335
],
[
-3.582022089290067e-16,
1.8246593311112216,
14.831205588600001
],
[
1.580200998016055,
0.9123296655556109,
2.648516588600001
],
[
1.580200998016055,
0.9123296655556109,
9.5341724114
],
[
0,
0,
0
],
[
-3.582022089290067e-16,
1.8246593311112216,
21.7168614114
],
[
0,
0,
12.182689
]
] |
[
[
3.1604019960321095,
0,
8.952690220362115e-16
],
[
-1.5802009980160552,
2.736988996666833,
1.9351884028211468e-16
],
[
0,
0,
24.365378
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.519724
| 0
| 0.006759
| 194
| 194
|
[
"Nb",
"Al",
"C"
] |
mp-1113009
|
mp-1113009
|
Cs2LiPrF6
|
# generated using pymatgen
data_Cs2LiPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44301557
_cell_length_b 6.44301557
_cell_length_c 6.44301557
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiPrF6
_chemical_formula_sum 'Cs2 Li1 Pr1 F6'
_cell_volume 189.12656922
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74529600 0.25470400 0.25470400 1
F F5 1 0.25470400 0.25470400 0.74529600 1
F F6 1 0.25470400 0.74529600 0.74529600 1
F F7 1 0.25470400 0.74529600 0.25470400 1
F F8 1 0.74529600 0.25470400 0.74529600 1
F F9 1 0.74529600 0.74529600 0.25470400 1
|
# generated using pymatgen
data_Cs2LiPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11180000
_cell_length_b 9.11180000
_cell_length_c 9.11180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiPrF6
_chemical_formula_sum 'Cs8 Li4 Pr4 F24'
_cell_volume 756.50627731
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25470400 0.00000000 1.0
F F17 1 0.75470400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74529600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75470400 1.0
F F20 1 0.00000000 0.50000000 0.24529600 1.0
F F21 1 0.74529600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75470400 0.50000000 1.0
F F23 1 0.75470400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24529600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25470400 1.0
F F26 1 0.00000000 0.00000000 0.74529600 1.0
F F27 1 0.74529600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25470400 0.50000000 1.0
F F29 1 0.25470400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74529600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25470400 1.0
F F32 1 0.50000000 0.50000000 0.74529600 1.0
F F33 1 0.24529600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75470400 0.00000000 1.0
F F35 1 0.25470400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24529600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75470400 1.0
F F38 1 0.50000000 0.00000000 0.24529600 1.0
F F39 1 0.24529600 0.50000000 0.00000000 1.0
|
[
[
1.8599383868662254,
1.3151750459422766,
3.221507785000002
],
[
5.579815160598675,
3.945525137826828,
9.664523355
],
[
3.7198767737324494,
2.6303500918845524,
6.443015570000001
],
[
0,
0,
0
],
[
2.8074058806429742,
3.920778804162379,
4.862569622741281
],
[
1.8949349875534993,
1.3399213796067266,
6.44301557
],
[
4.632347666821924,
1.3399213796067273,
8.02346151725872
],
[
2.8074058806429742,
3.920778804162379,
8.02346151725872
],
[
4.632347666821924,
1.3399213796067273,
4.862569622741281
],
[
5.544818559911399,
3.920778804162379,
6.443015570000002
]
] |
[
[
5.579815160598676,
0,
3.2215077850000013
],
[
1.8599383868662251,
5.260700183769104,
3.221507785000001
],
[
0,
0,
6.44301557
]
] |
[
55,
55,
3,
59,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.513751
| 6.9979
| 0.02327
| 225
| 225
|
[
"Cs",
"F",
"Li",
"Pr"
] |
mp-768305
|
mp-768305
|
Sr2HfO4
|
# generated using pymatgen
data_Sr2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04503557
_cell_length_b 7.04503557
_cell_length_c 7.04503557
_cell_angle_alpha 146.03241834
_cell_angle_beta 146.03241834
_cell_angle_gamma 48.79861333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfO4
_chemical_formula_sum 'Sr2 Hf1 O4'
_cell_volume 108.67909855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64773300 0.64773300 0.00000000 1
Sr Sr1 1 0.35226700 0.35226700 0.00000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.83608000 0.83608000 0.00000000 1
O O6 1 0.16392000 0.16392000 0.00000000 1
|
# generated using pymatgen
data_Sr2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11572600
_cell_length_b 4.11572600
_cell_length_c 12.83166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfO4
_chemical_formula_sum 'Sr4 Hf2 O8'
_cell_volume 217.35819713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.85226700 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64773300 1.0
Sr Sr2 1 0.00000000 0.00000000 0.35226700 1.0
Sr Sr3 1 0.50000000 0.50000000 0.14773300 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.66392000 1.0
O O9 1 0.00000000 0.00000000 0.83608000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.16392000 1.0
O O13 1 0.50000000 0.50000000 0.33608000 1.0
|
[
[
2.311790504137951,
2.5385080608972364,
0.5241484984324466
],
[
1.257258014523212,
1.380557450505203,
4.116470465816151
],
[
0,
0,
0
],
[
1.9681143071275229,
1.2158976823408344e-17,
-0.6011041516025669
],
[
3.7526385664581046,
1.9595327557012194,
5.241723115521731
],
[
2.9840100854822253,
3.276652292773352,
2.7251064729945687
],
[
0.585038433178938,
0.642413218629088,
1.91551249125403
]
] |
[
[
3.9362286142550458,
0,
-1.2022083032051338
],
[
-0.36718009559388287,
3.919065511402439,
-1.2022083025462684
],
[
0,
0,
7.04503557
]
] |
[
38,
38,
72,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.584095
| 3.7158
| 0.018611
| 139
| 139
|
[
"Sr",
"Hf",
"O"
] |
mp-772156
|
mp-772156
|
ErAsO4
|
# generated using pymatgen
data_ErAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93358668
_cell_length_b 5.93358668
_cell_length_c 5.93358668
_cell_angle_alpha 106.53156834
_cell_angle_beta 106.53156834
_cell_angle_gamma 115.52550473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAsO4
_chemical_formula_sum 'Er2 As2 O8'
_cell_volume 159.45548020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.25000000 0.75000000 0.50000000 1
As As2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.75391000 0.07135000 0.68256100 1
O O5 1 0.92865000 0.24609000 0.31743900 1
O O6 1 0.38878900 0.07135000 0.31743900 1
O O7 1 0.92865000 0.61121100 0.68256100 1
O O8 1 0.32135000 0.13878900 0.81743900 1
O O9 1 0.86121100 0.67865000 0.18256100 1
O O10 1 0.32135000 0.50391000 0.18256100 1
O O11 1 0.49609000 0.67865000 0.81743900 1
|
# generated using pymatgen
data_ErAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09780200
_cell_length_b 7.09780200
_cell_length_c 6.33026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAsO4
_chemical_formula_sum 'Er4 As4 O16'
_cell_volume 318.91096073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.75000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Er Er2 1 0.50000000 0.00000000 0.25000000 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.50000000 0.50000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.50000000 0.68256050 0.17865050 1.0
O O9 1 0.31743950 0.50000000 0.82134950 1.0
O O10 1 0.50000000 0.31743950 0.17865050 1.0
O O11 1 0.68256050 0.50000000 0.82134950 1.0
O O12 1 0.31743950 0.00000000 0.92865050 1.0
O O13 1 0.00000000 0.68256050 0.07134950 1.0
O O14 1 0.18256050 0.50000000 0.42865050 1.0
O O15 1 0.50000000 0.81743950 0.57134950 1.0
O O16 1 0.00000000 0.18256050 0.67865050 1.0
O O17 1 0.81743950 0.00000000 0.32134950 1.0
O O18 1 0.00000000 0.81743950 0.67865050 1.0
O O19 1 0.18256050 0.00000000 0.32134950 1.0
O O20 1 0.81743950 0.50000000 0.42865050 1.0
O O21 1 0.50000000 0.18256050 0.57134950 1.0
O O22 1 0.68256050 0.00000000 0.92865050 1.0
O O23 1 0.00000000 0.31743950 0.07134950 1.0
|
[
[
0,
0,
0
],
[
3.4741737561506607,
1.1810787704902501,
1.2784293211989448
],
[
-0.9540999914101856,
3.5432363114707504,
1.2784293209039062
],
[
1.260036882370238,
2.3621575409805002,
-1.6883640189485747
],
[
-1.5423499701763834,
4.387239925178165,
-0.09983268048584935
],
[
-0.8259146791350094,
1.836761736400535,
1.106675624290566
],
[
0.5345748635715499,
4.387235200863084,
1.4501889512116526
],
[
-1.9827076598271347,
3.5617131077563,
2.6566938790445787
],
[
2.288644550787186,
2.343680744694951,
2.866958102910753
],
[
-0.22863797261149676,
1.5181586515881682,
4.073463030743681
],
[
1.1318515700950615,
4.068632116050715,
-1.5166103223352343
],
[
1.848286861136436,
1.5181539272730857,
-0.3101020175588189
]
] |
[
[
5.688310629931084,
0,
-1.6883640186535365
],
[
-3.168236865190608,
4.7243150819610005,
-1.688364019243614
],
[
0,
0,
5.933586680000001
]
] |
[
68,
68,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.854502
| 3.5992
| 0
| 141
| 141
|
[
"As",
"Er",
"O"
] |
mp-1220320
|
mp-1220320
|
Nd2Al3Ga
|
# generated using pymatgen
data_Nd2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68950457
_cell_length_b 5.68950457
_cell_length_c 5.68950508
_cell_angle_alpha 59.72576546
_cell_angle_beta 59.72576546
_cell_angle_gamma 59.72577711
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al3Ga
_chemical_formula_sum 'Nd2 Al3 Ga1'
_cell_volume 129.41812140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.12468000 0.12468000 0.12468000 1
Nd Nd1 1 0.87532000 0.87532000 0.87532000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Al Al4 1 0.50000000 0.50000000 0.00000000 1
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66590563
_cell_length_b 5.66590563
_cell_length_c 13.96519682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al3Ga
_chemical_formula_sum 'Nd6 Al9 Ga3'
_cell_volume 388.25438157
_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
Nd Nd0 1 0.00000000 0.00000000 0.12468000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.20865333 1.0
Nd Nd2 1 0.66666667 0.33333333 0.45801333 1.0
Nd Nd3 1 0.33333333 0.66666667 0.54198667 1.0
Nd Nd4 1 0.33333333 0.66666667 0.79134667 1.0
Nd Nd5 1 0.00000000 0.00000000 0.87532000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.50000000 0.00000000 0.00000000 1.0
Al Al9 1 0.16666667 0.83333333 0.33333333 1.0
Al Al10 1 0.66666667 0.83333333 0.33333333 1.0
Al Al11 1 0.16666667 0.33333333 0.33333333 1.0
Al Al12 1 0.83333333 0.16666667 0.66666667 1.0
Al Al13 1 0.33333333 0.16666667 0.66666667 1.0
Al Al14 1 0.83333333 0.66666667 0.66666667 1.0
Ga Ga15 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga16 1 1.00000000 1.00000000 0.50000000 1.0
Ga Ga17 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0.8179578821523754,
0.5771903671245066,
4.264897572527931
],
[
5.742499947109538,
4.052183767656585,
7.067011843782067
],
[
0.8234372742006798,
2.314687067390546,
1.4106010840774996
],
[
4.103666188831637,
4.629374134781092,
4.231803252232499
],
[
3.280228914630957,
2.314687067390546,
2.8212021681549992
],
[
3.280228914630957,
2.314687067390546,
5.665954708154999
]
] |
[
[
4.913583280860554,
0,
2.8212021681549992
],
[
1.6468745484013596,
4.629374134781092,
2.8212021681549992
],
[
0,
0,
5.68950508
]
] |
[
60,
60,
13,
13,
13,
31
] |
[
1,
1,
1
] | -0.525222
| 0
| 0.024462
| 166
| 166
|
[
"Al",
"Ga",
"Nd"
] |
mp-1225065
|
mp-1225065
|
FeCu2GeS4
|
# generated using pymatgen
data_FeCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49375485
_cell_length_b 6.49375485
_cell_length_c 6.49375485
_cell_angle_alpha 131.70784788
_cell_angle_beta 131.70784788
_cell_angle_gamma 70.69084261
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2GeS4
_chemical_formula_sum 'Fe1 Cu2 Ge1 S4'
_cell_volume 149.50319013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.12355800 0.12613600 0.50188800 1
S S5 1 0.62424800 0.62167000 0.49811200 1
S S6 1 0.37833000 0.87644200 0.00257800 1
S S7 1 0.87386400 0.37575200 0.99742200 1
|
# generated using pymatgen
data_FeCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31272800
_cell_length_b 5.31272800
_cell_length_c 10.59364199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2GeS4
_chemical_formula_sum 'Fe2 Cu4 Ge2 S8'
_cell_volume 299.00637969
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.24776700 0.25034500 0.37390300 1.0
S S9 1 0.75223300 0.74965500 0.37390300 1.0
S S10 1 0.24965500 0.74776700 0.12609700 1.0
S S11 1 0.75034500 0.25223300 0.12609700 1.0
S S12 1 0.74776700 0.75034500 0.87390300 1.0
S S13 1 0.25223300 0.24965500 0.87390300 1.0
S S14 1 0.74965500 0.24776700 0.62609700 1.0
S S15 1 0.25034500 0.75223300 0.62609700 1.0
|
[
[
3.3923604515861343,
1.1872481483178592,
1.0736294803946809
],
[
0.4812941997186102,
3.5617444449535776,
1.0736294800888202
],
[
0,
0,
0
],
[
1.936827325652372,
2.3744962966357184,
-2.17324794475825
],
[
-0.006659078608970136,
2.952306225459054,
3.2365036198304464
],
[
2.9034012687825665,
0.5990189297448858,
3.225298353731979
],
[
1.4680313521799067,
1.784443464906929,
-0.0011211460375002511
],
[
3.382535760255987,
4.162216566432004,
-2.1661629065579224
]
] |
[
[
4.847893577519897,
0,
-2.1732479444523896
],
[
-0.974238926215152,
4.748992593271437,
-2.1732479450641105
],
[
0,
0,
6.493754850000001
]
] |
[
26,
29,
29,
32,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.579289
| 0
| 0.038827
| 82
| 82
|
[
"Cu",
"Fe",
"Ge",
"S"
] |
mp-752916
|
mp-752916
|
Li4V3(FeO5)2
|
# generated using pymatgen
data_Li4V3(FeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15370011
_cell_length_b 5.19940040
_cell_length_c 7.94211049
_cell_angle_alpha 108.98994218
_cell_angle_beta 101.14268850
_cell_angle_gamma 100.85950795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3(FeO5)2
_chemical_formula_sum 'Li4 V3 Fe2 O10'
_cell_volume 190.06163863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22191600 0.93863200 0.42752600 1
Li Li1 1 0.49976900 0.48166700 0.50619100 1
Li Li2 1 0.61241500 0.72086900 0.22763400 1
Li Li3 1 0.79992800 0.09275400 0.59079400 1
V V4 1 0.99840300 0.49604500 0.99635600 1
V V5 1 0.30344900 0.10965500 0.10673600 1
V V6 1 0.68555300 0.88656000 0.88535400 1
Fe Fe7 1 0.09565800 0.69043200 0.68353200 1
Fe Fe8 1 0.89679800 0.30857800 0.31226000 1
O O9 1 0.02885900 0.08108000 0.85883400 1
O O10 1 0.33665300 0.72804400 0.94915800 1
O O11 1 0.12679700 0.31500500 0.53571700 1
O O12 1 0.23289200 0.48296400 0.22613300 1
O O13 1 0.47104300 0.87962400 0.67457500 1
O O14 1 0.54126300 0.10787000 0.33443100 1
O O15 1 0.78105000 0.52927000 0.76998500 1
O O16 1 0.87072200 0.69653400 0.45607600 1
O O17 1 0.67714100 0.27620700 0.05392900 1
O O18 1 0.93099100 0.89563800 0.12901600 1
|
# generated using pymatgen
data_Li4V3(FeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15370011
_cell_length_b 5.19940040
_cell_length_c 7.95213372
_cell_angle_alpha 70.80130577
_cell_angle_beta 71.56713302
_cell_angle_gamma 79.14049205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3(FeO5)2
_chemical_formula_sum 'Li4 V3 Fe2 O10'
_cell_volume 190.06163877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22191600 0.48889400 0.57247400 1.0
Li Li1 1 0.49976900 0.02452400 0.49380900 1.0
Li Li2 1 0.61241500 0.50676500 0.77236600 1.0
Li Li3 1 0.79992800 0.49804000 0.40920600 1.0
V V4 1 0.99840300 0.50031100 0.00364400 1.0
V V5 1 0.30344900 0.99708100 0.89326400 1.0
V V6 1 0.68555300 0.99879400 0.11464600 1.0
Fe Fe7 1 0.09565800 0.99310000 0.31646800 1.0
Fe Fe8 1 0.89679800 0.00368200 0.68774000 1.0
O O9 1 0.02885900 0.77775400 0.14116600 1.0
O O10 1 0.33665300 0.22111400 0.05084200 1.0
O O11 1 0.12679700 0.22071200 0.46428300 1.0
O O12 1 0.23289200 0.74316900 0.77386700 1.0
O O13 1 0.47104300 0.79495100 0.32542500 1.0
O O14 1 0.54126300 0.22656100 0.66556900 1.0
O O15 1 0.78105000 0.24071500 0.23001500 1.0
O O16 1 0.87072200 0.75954200 0.54392400 1.0
O O17 1 0.67714100 0.77772200 0.94607100 1.0
O O18 1 0.93099100 0.23337800 0.87098400 1.0
|
[
[
-0.12779239604882403,
4.4422174422759495,
1.5863695646875806
],
[
1.8856979752903058,
2.2795616905973053,
2.7075402821679133
],
[
2.1367665468021686,
3.4116212161912456,
-0.021686968885129602
],
[
3.9213588372455517,
0.43897228801155663,
3.7385182671653374
],
[
4.387918123614145,
2.347607743134448,
6.079535198998303
],
[
1.3883831389442445,
0.5189588184003626,
0.3599586871315468
],
[
2.2859513283652237,
4.195778852227673,
4.8488228534344655
],
[
-0.4357085827667269,
3.2675735251999383,
4.165275082512128
],
[
4.123786427442353,
1.4603919042847762,
1.0647392272381992
],
[
0.037957422644090785,
0.38372332311250196,
6.655032933215954
],
[
0.7328083786432426,
3.445577985349265,
5.9712471773699205
],
[
0.22168136547032144,
1.4908086506790044,
3.595482074583561
],
[
0.5344946191900314,
2.285699938624894,
0.7468953082520567
],
[
1.210507596484963,
4.162953186599796,
3.4001728686824264
],
[
2.593277897107111,
0.5105110368049529,
1.9345023974724664
],
[
3.244618579073408,
2.5048500644271576,
4.44193512253111
],
[
3.4753136445467065,
3.296452160099204,
1.576531381290953
],
[
3.0561869434859616,
1.3071912667357526,
-0.7134143680983983
],
[
3.5149315844098012,
4.2387418557700425,
-1.4179045774847487
]
] |
[
[
5.056547462952685,
0,
-0.995968161499541
],
[
-1.3316413491522046,
4.7326507537309075,
-1.6918961788356113
],
[
0,
0,
7.94211049
]
] |
[
3,
3,
3,
3,
23,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.217978
| 1.37
| 0.077683
| 1
| 1
|
[
"Fe",
"Li",
"O",
"V"
] |
mp-1223960
|
mp-1223960
|
K(Nb3S4)2
|
# generated using pymatgen
data_K(Nb3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71351770
_cell_length_b 9.71351770
_cell_length_c 3.42721500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(Nb3S4)2
_chemical_formula_sum 'K1 Nb6 S8'
_cell_volume 280.04321977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1
Nb Nb1 1 0.62490600 0.51290900 0.25056900 1
Nb Nb2 1 0.88800300 0.37509400 0.25056900 1
Nb Nb3 1 0.48709100 0.11199700 0.25056900 1
Nb Nb4 1 0.37509400 0.48709100 0.74943100 1
Nb Nb5 1 0.11199700 0.62490600 0.74943100 1
Nb Nb6 1 0.51290900 0.88800300 0.74943100 1
S S7 1 0.33333300 0.66666700 0.24977600 1
S S8 1 0.66666700 0.33333300 0.75022400 1
S S9 1 0.94374900 0.65543100 0.24821800 1
S S10 1 0.71168200 0.05625100 0.24821800 1
S S11 1 0.34456900 0.28831800 0.24821800 1
S S12 1 0.05625100 0.34456900 0.75178200 1
S S13 1 0.28831800 0.94374900 0.75178200 1
S S14 1 0.65543100 0.71168200 0.75178200 1
|
# generated using pymatgen
data_K(Nb3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71351770
_cell_length_b 9.71351770
_cell_length_c 3.42721500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(Nb3S4)2
_chemical_formula_sum 'K1 Nb6 S8'
_cell_volume 280.04321406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.62490600 0.51290900 0.25056900 1.0
Nb Nb2 1 0.88800300 0.37509400 0.25056900 1.0
Nb Nb3 1 0.48709100 0.11199700 0.25056900 1.0
Nb Nb4 1 0.37509400 0.48709100 0.74943100 1.0
Nb Nb5 1 0.11199700 0.62490600 0.74943100 1.0
Nb Nb6 1 0.51290900 0.88800300 0.74943100 1.0
S S7 1 0.33333333 0.66666667 0.24977600 1.0
S S8 1 0.66666667 0.33333333 0.75022400 1.0
S S9 1 0.94374900 0.65543100 0.24821800 1.0
S S10 1 0.71168200 0.05625100 0.24821800 1.0
S S11 1 0.34456900 0.28831800 0.24821800 1.0
S S12 1 0.05625100 0.34456900 0.75178200 1.0
S S13 1 0.28831800 0.94374900 0.75178200 1.0
S S14 1 0.65543100 0.71168200 0.75178200 1.0
|
[
[
1.7136075,
0,
1.049281969934949e-16
],
[
2.5684611646650013,
3.155348215687001,
6.803891641175208
],
[
2.5684611646650004,
0.942135928893282,
4.1874245953783324
],
[
2.5684611646650017,
4.31466911750069,
3.578960012465926
],
[
0.8587538353350017,
5.256805046393973,
-1.9471330921557402
],
[
0.8587538353350026,
7.470017333187691,
0.6693339536411353
],
[
0.8587538353350017,
4.097484144580284,
1.2777985365535425
],
[
2.571178946160002,
5.60810217472065,
-2.0065368767591063e-7
],
[
0.856036053840001,
2.804051087360325,
4.856758749673157
],
[
2.5765185471299996,
0.4731920331453163,
6.639738144769594
],
[
2.5765185471300005,
2.4253752042166608,
1.946685995478894
],
[
2.576518547130002,
5.513586024718995,
5.9838521087709795
],
[
0.8506964528700027,
7.938961228935656,
-1.782979595750125
],
[
0.8506964528700021,
5.986778057864311,
2.9100725535405747
],
[
0.8506964528700013,
2.8985672373619793,
-1.12709355975151
]
] |
[
[
3.427215,
0,
2.098563939869898e-16
],
[
3.2206506669779447e-15,
8.412153262080974,
-4.856759150980532
],
[
0,
0,
9.7135177
]
] |
[
19,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.399828
| 0
| 0
| 147
| 147
|
[
"K",
"Nb",
"S"
] |
mp-1185296
|
mp-1185296
|
Li3Yb
|
# generated using pymatgen
data_Li3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82893818
_cell_length_b 6.82893818
_cell_length_c 5.25038300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Yb
_chemical_formula_sum 'Li6 Yb2'
_cell_volume 212.04496852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14748600 0.29497200 0.25000000 1
Li Li1 1 0.70502800 0.85251400 0.25000000 1
Li Li2 1 0.14748600 0.85251400 0.25000000 1
Li Li3 1 0.85251400 0.70502800 0.75000000 1
Li Li4 1 0.29497200 0.14748600 0.75000000 1
Li Li5 1 0.85251400 0.14748600 0.75000000 1
Yb Yb6 1 0.33333300 0.66666700 0.75000000 1
Yb Yb7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Li3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82893818
_cell_length_b 6.82893818
_cell_length_c 5.25038300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Yb
_chemical_formula_sum 'Li6 Yb2'
_cell_volume 212.04497212
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14748600 0.29497200 0.25000000 1.0
Li Li1 1 0.70502800 0.85251400 0.25000000 1.0
Li Li2 1 0.14748600 0.85251400 0.25000000 1.0
Li Li3 1 0.85251400 0.70502800 0.75000000 1.0
Li Li4 1 0.29497200 0.14748600 0.75000000 1.0
Li Li5 1 0.85251400 0.14748600 0.75000000 1.0
Yb Yb6 1 0.33333333 0.66666667 0.75000000 1.0
Yb Yb7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.937787250000002,
5.041796644453616,
-1.903709769623943
],
[
3.9377872500000013,
1.7444743896379087,
5.389087605791719e-8
],
[
3.937787250000002,
5.041796644453616,
1.9037100811296175
],
[
1.3125957500000005,
0.8722371948189537,
5.3181790423222175
],
[
1.3125957500000016,
4.1695594496346615,
3.414469218807399
],
[
1.3125957500000012,
0.8722371948189537,
1.5107591915686582
],
[
1.3125957500000023,
3.942689226181714,
1.2179884977736359e-7
],
[
3.9377872500000013,
1.971344613090857,
3.4144691508994254
]
] |
[
[
5.250383,
0,
3.2149323676238393e-16
],
[
2.2642284841433736e-15,
5.91403383927257,
-3.4144689073017256
],
[
0,
0,
6.82893818
]
] |
[
3,
3,
3,
3,
3,
3,
70,
70
] |
[
1,
1,
1
] | 0.066585
| 0
| 0.066585
| 194
| 194
|
[
"Li",
"Yb"
] |
mp-1039304
|
mp-1039304
|
CeMg2
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95816971
_cell_length_b 5.95816971
_cell_length_c 8.34032732
_cell_angle_alpha 76.79379926
_cell_angle_beta 76.79379926
_cell_angle_gamma 31.25423877
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 149.23198038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.64456100 0.64456100 0.47253200 1
Ce Ce1 1 0.35543900 0.35543900 0.52746800 1
Mg Mg2 1 0.30871000 0.30871000 0.12746700 1
Mg Mg3 1 0.02817900 0.02817900 0.18325400 1
Mg Mg4 1 0.97182100 0.97182100 0.81674600 1
Mg Mg5 1 0.69129000 0.69129000 0.87253300 1
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47585400
_cell_length_b 3.20997200
_cell_length_c 8.34032732
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.72282838
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce4 Mg8'
_cell_volume 298.46396067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.64456100 0.00000000 0.52746800 1.0
Ce Ce1 1 0.85543900 0.50000000 0.47253200 1.0
Ce Ce2 1 0.14456100 0.50000000 0.52746800 1.0
Ce Ce3 1 0.35543900 0.00000000 0.47253200 1.0
Mg Mg4 1 0.80871000 0.50000000 0.87253300 1.0
Mg Mg5 1 0.52817900 0.50000000 0.81674600 1.0
Mg Mg6 1 0.97182100 0.00000000 0.18325400 1.0
Mg Mg7 1 0.69129000 0.00000000 0.12746700 1.0
Mg Mg8 1 0.30871000 0.00000000 0.87253300 1.0
Mg Mg9 1 0.02817900 0.00000000 0.81674600 1.0
Mg Mg10 1 0.47182100 0.50000000 0.18325400 1.0
Mg Mg11 1 0.19129000 0.50000000 0.12746700 1.0
|
[
[
7.462554714130584e-16,
3.9625306741758655,
2.973437918082052
],
[
1.6049859995851565,
1.611605357851944,
4.005708396046072
],
[
1.6049859995851559,
2.1325529631331994,
0.5423558732719773
],
[
1.6049859995851563,
5.2599888735347875,
0.24393077595632986
],
[
1.0639224722245521e-15,
0.3141471584930216,
6.735215538171793
],
[
3.6492245564331663e-16,
3.44158306889461,
6.436790440856146
]
] |
[
[
3.209971999170312,
0,
1.9655409670682766e-16
],
[
-1.604985999585156,
5.574136032027811,
-1.3611810058718776
],
[
0,
0,
8.34032732
]
] |
[
58,
58,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.004778
| 0
| 0.029852
| 12
| 12
|
[
"Ce",
"Mg"
] |
mp-1217680
|
mp-1217680
|
Tb2AgPd
|
# generated using pymatgen
data_Tb2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53330600
_cell_length_b 3.53330600
_cell_length_c 7.48400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AgPd
_chemical_formula_sum 'Tb2 Ag1 Pd1'
_cell_volume 93.43214914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.26440000 1
Tb Tb1 1 0.50000000 0.50000000 0.73560000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Tb2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53330600
_cell_length_b 3.53330600
_cell_length_c 7.48400100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AgPd
_chemical_formula_sum 'Tb2 Ag1 Pd1'
_cell_volume 93.43214914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.26440000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.73560000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.766653,
1.766653,
1.9787698644000005
],
[
1.766653,
1.766653,
5.505231135600001
],
[
0,
0,
0
],
[
0,
0,
3.7420005
]
] |
[
[
3.533306,
0,
2.163525941654069e-16
],
[
-2.163525941654069e-16,
3.533306,
2.163525941654069e-16
],
[
0,
0,
7.484001
]
] |
[
65,
65,
47,
46
] |
[
1,
1,
1
] | -0.586966
| 0
| 0.026517
| 123
| 123
|
[
"Ag",
"Pd",
"Tb"
] |
mp-10795
|
mp-10795
|
TaTlS3
|
# generated using pymatgen
data_TaTlS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52349300
_cell_length_b 9.42706500
_cell_length_c 14.72465400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlS3
_chemical_formula_sum 'Ta4 Tl4 S12'
_cell_volume 489.09701594
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.15906300 0.43038500 1
Ta Ta1 1 0.75000000 0.84093700 0.56961500 1
Ta Ta2 1 0.25000000 0.65906300 0.06961500 1
Ta Ta3 1 0.75000000 0.34093700 0.93038500 1
Tl Tl4 1 0.75000000 0.01658700 0.17254500 1
Tl Tl5 1 0.25000000 0.98341300 0.82745500 1
Tl Tl6 1 0.75000000 0.51658700 0.32745500 1
Tl Tl7 1 0.25000000 0.48341300 0.67254500 1
S S8 1 0.25000000 0.02281200 0.59619900 1
S S9 1 0.75000000 0.97718800 0.40380100 1
S S10 1 0.25000000 0.52281200 0.90380100 1
S S11 1 0.75000000 0.47718800 0.09619900 1
S S12 1 0.25000000 0.24893100 0.28809700 1
S S13 1 0.75000000 0.75106900 0.71190300 1
S S14 1 0.25000000 0.74893100 0.21190300 1
S S15 1 0.75000000 0.25106900 0.78809700 1
S S16 1 0.25000000 0.19307800 0.99841000 1
S S17 1 0.75000000 0.80692200 0.00159000 1
S S18 1 0.25000000 0.69307800 0.50159000 1
S S19 1 0.75000000 0.30692200 0.49841000 1
|
# generated using pymatgen
data_TaTlS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52349300
_cell_length_b 9.42706500
_cell_length_c 14.72465400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlS3
_chemical_formula_sum 'Ta4 Tl4 S12'
_cell_volume 489.09701594
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.65906300 0.93038500 1.0
Ta Ta1 1 0.75000000 0.34093700 0.06961500 1.0
Ta Ta2 1 0.25000000 0.15906300 0.56961500 1.0
Ta Ta3 1 0.75000000 0.84093700 0.43038500 1.0
Tl Tl4 1 0.75000000 0.51658700 0.67254500 1.0
Tl Tl5 1 0.25000000 0.48341300 0.32745500 1.0
Tl Tl6 1 0.75000000 0.01658700 0.82745500 1.0
Tl Tl7 1 0.25000000 0.98341300 0.17254500 1.0
S S8 1 0.25000000 0.52281200 0.09619900 1.0
S S9 1 0.75000000 0.47718800 0.90380100 1.0
S S10 1 0.25000000 0.02281200 0.40380100 1.0
S S11 1 0.75000000 0.97718800 0.59619900 1.0
S S12 1 0.25000000 0.74893100 0.78809700 1.0
S S13 1 0.75000000 0.25106900 0.21190300 1.0
S S14 1 0.25000000 0.24893100 0.71190300 1.0
S S15 1 0.75000000 0.75106900 0.28809700 1.0
S S16 1 0.25000000 0.69307800 0.49841000 1.0
S S17 1 0.75000000 0.30692200 0.50159000 1.0
S S18 1 0.25000000 0.19307800 0.00159000 1.0
S S19 1 0.75000000 0.80692200 0.99841000 1.0
|
[
[
0.8808732499999999,
1.4994972400950002,
6.33727021179
],
[
2.6426197499999997,
7.927567759905001,
8.38738378821
],
[
0.8808732499999997,
6.213029740095,
1.0250567882100003
],
[
2.64261975,
3.214035259905,
13.69959721179
],
[
2.64261975,
0.15636672715500002,
2.54066542443
],
[
0.8808732499999995,
9.270698272845001,
12.18398857557
],
[
2.6426197499999997,
4.869899227155001,
4.82166157557
],
[
0.8808732499999997,
4.557165772845,
9.90299242443
],
[
0.88087325,
0.21505020678,
8.778823990146
],
[
2.6426197499999997,
9.21201479322,
5.945830009854001
],
[
0.8808732499999997,
4.928582706780001,
13.308157009854
],
[
2.6426197499999997,
4.49848229322,
1.4164969901460005
],
[
0.8808732499999999,
2.346688717515,
4.242128643438
],
[
2.6426197499999997,
7.080376282485,
10.482525356562
],
[
0.8808732499999996,
7.060221217515001,
3.1201983565620006
],
[
2.64261975,
2.366843782485,
11.604455643438001
],
[
0.8808732499999999,
1.8201588560700002,
14.70124180014
],
[
2.6426197499999997,
7.606906143930001,
0.023412199860000628
],
[
0.8808732499999996,
6.53369135607,
7.38573919986
],
[
2.64261975,
2.89337364393,
7.33891480014
]
] |
[
[
3.523493,
0,
2.1575172121340525e-16
],
[
-5.772412488802022e-16,
9.427065,
5.772412488802022e-16
],
[
0,
0,
14.724654
]
] |
[
73,
73,
73,
73,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.090503
| 0.6057
| 0.000314
| 62
| 62
|
[
"S",
"Ta",
"Tl"
] |
mp-1518778
|
mp-1518778
|
BaSrTbWO6
|
# generated using pymatgen
data_BaSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99875074
_cell_length_b 5.97479398
_cell_length_c 8.42259734
_cell_angle_alpha 89.94162732
_cell_angle_beta 90.56293084
_cell_angle_gamma 90.32848669
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTbWO6
_chemical_formula_sum 'Ba2 Sr2 Tb2 W2 O12'
_cell_volume 301.85716545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50569254 0.52159156 0.24858628 1
Ba Ba1 1 0.49430746 0.47840844 0.75141372 1
Sr Sr2 1 0.99586670 0.02400053 0.25172606 1
Sr Sr3 1 0.00413330 0.97599947 0.74827394 1
Tb Tb4 1 -0.00000000 0.50000000 -0.00000000 1
Tb Tb5 1 0.50000000 -0.00000000 0.50000000 1
W W6 1 0.50000000 -0.00000000 -0.00000000 1
W W7 1 -0.00000000 0.50000000 0.50000000 1
O O8 1 0.23231294 0.20117064 0.96969666 1
O O9 1 0.25986078 0.70886101 0.52632426 1
O O10 1 0.76768706 0.79882936 0.03030334 1
O O11 1 0.74013922 0.29113899 0.47367574 1
O O12 1 0.28783221 0.73759912 0.96575992 1
O O13 1 0.20362826 0.22786415 0.53323233 1
O O14 1 0.71216779 0.26240088 0.03424008 1
O O15 1 0.79637174 0.77213585 0.46676767 1
O O16 1 0.43326587 0.99969136 0.23326335 1
O O17 1 0.05639923 0.49118184 0.26614810 1
O O18 1 0.56673413 0.00030864 0.76673665 1
O O19 1 0.94360077 0.50881816 0.73385190 1
|
# generated using pymatgen
data_BaSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97479398
_cell_length_b 5.99875074
_cell_length_c 8.42259734
_cell_angle_alpha 89.43706916
_cell_angle_beta 89.94162732
_cell_angle_gamma 89.67151331
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTbWO6
_chemical_formula_sum 'Ba2 Sr2 Tb2 W2 O12'
_cell_volume 301.85716556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52159156 0.49430746 0.24858628 1.0
Ba Ba1 1 0.47840844 0.50569254 0.75141372 1.0
Sr Sr2 1 0.02400053 0.00413330 0.25172606 1.0
Sr Sr3 1 0.97599947 0.99586670 0.74827394 1.0
Tb Tb4 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.50000000 0.00000000 1.0
W W7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.20117064 0.76768706 0.96969666 1.0
O O9 1 0.70886101 0.74013922 0.52632426 1.0
O O10 1 0.79882936 0.23231294 0.03030334 1.0
O O11 1 0.29113899 0.25986078 0.47367574 1.0
O O12 1 0.73759912 0.71216779 0.96575992 1.0
O O13 1 0.22786415 0.79637174 0.53323233 1.0
O O14 1 0.26240088 0.28783221 0.03424008 1.0
O O15 1 0.77213585 0.20362826 0.46676767 1.0
O O16 1 0.99969136 0.56673413 0.23326335 1.0
O O17 1 0.49118184 0.94360077 0.26614810 1.0
O O18 1 0.00030864 0.43326587 0.76673665 1.0
O O19 1 0.50881816 0.05639923 0.73385190 1.0
|
[
[
3.1333708952015797,
2.9650355603951053,
2.1260499953752925
],
[
2.875751652479704,
3.0333274025978176,
6.361571194076718
],
[
0.14354005082627166,
0.024793033634939354,
2.120576940096896
],
[
5.865582496855012,
5.973569929357984,
6.367044249355114
],
[
3.021727108056822,
5.998362962992923,
0.06198030349023759
],
[
0.017165834216179742,
2.9991814814964615,
4.240767048764233
],
[
0.017165834216179742,
2.9991814814964615,
8.452065718764231
],
[
3.021727108056822,
5.998362962992923,
4.273278973490238
],
[
1.2283084826484019,
4.604865627872925,
8.213834039413843
],
[
4.2607065114980065,
4.439623684706471,
4.480953620128803
],
[
4.7808140650328825,
1.393497335119998,
0.27378715003816906
],
[
1.7484160361832783,
1.5587392782864529,
4.006667569323208
],
[
4.43145040315252,
4.271840894972522,
8.180669627275593
],
[
1.3887814156543898,
4.7769267499902295,
4.5395238024300335
],
[
1.577672144528765,
1.726522068020402,
0.3069515621764189
],
[
4.620341132026895,
1.2214362130026932,
3.9480973870219778
],
[
5.992403748032415,
3.399477015256016,
2.0041699564359003
],
[
2.967104166452864,
5.660059910619603,
2.300260917902473
],
[
0.016718799648869163,
2.5988859477369077,
6.483451233016112
],
[
3.0420183812284205,
0.33830305237332015,
6.187360271549538
]
] |
[
[
5.974790879248925,
0,
0.006087091923547895
],
[
0.034331668432359484,
5.998362962992923,
0.05893675752846364
],
[
0,
0,
8.42259734
]
] |
[
56,
56,
38,
38,
65,
65,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.133333
| 2.038
| 0.015547
| 2
| 2
|
[
"Ba",
"O",
"Sr",
"Tb",
"W"
] |
mp-1219189
|
mp-1219189
|
Sm(CuTe)3
|
# generated using pymatgen
data_Sm(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32919991
_cell_length_b 8.32919991
_cell_length_c 8.32920023
_cell_angle_alpha 53.64113518
_cell_angle_beta 53.64113518
_cell_angle_gamma 53.64113951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuTe)3
_chemical_formula_sum 'Sm2 Cu6 Te6'
_cell_volume 347.83040000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83367600 0.83367600 0.83367600 1
Sm Sm1 1 0.16632400 0.16632400 0.16632400 1
Cu Cu2 1 0.27685600 0.96780600 0.62510900 1
Cu Cu3 1 0.62510900 0.27685600 0.96780600 1
Cu Cu4 1 0.96780600 0.62510900 0.27685600 1
Cu Cu5 1 0.03219400 0.37489100 0.72314400 1
Cu Cu6 1 0.37489100 0.72314400 0.03219400 1
Cu Cu7 1 0.72314400 0.03219400 0.37489100 1
Te Te8 1 0.09051500 0.73853300 0.41585200 1
Te Te9 1 0.73853300 0.41585200 0.09051500 1
Te Te10 1 0.41585200 0.09051500 0.73853300 1
Te Te11 1 0.58414800 0.90948500 0.26146700 1
Te Te12 1 0.26146700 0.58414800 0.90948500 1
Te Te13 1 0.90948500 0.26146700 0.58414800 1
|
# generated using pymatgen
data_Sm(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51623579
_cell_length_b 7.51623579
_cell_length_c 21.32835573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuTe)3
_chemical_formula_sum 'Sm6 Cu18 Te18'
_cell_volume 1043.49121842
_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
Sm Sm0 1 0.66666667 0.33333333 0.16700933 1.0
Sm Sm1 1 0.00000000 0.00000000 0.16632400 1.0
Sm Sm2 1 0.33333333 0.66666667 0.50034267 1.0
Sm Sm3 1 0.66666667 0.33333333 0.49965733 1.0
Sm Sm4 1 0.00000000 0.00000000 0.83367600 1.0
Sm Sm5 1 0.33333333 0.66666667 0.83299067 1.0
Cu Cu6 1 0.98693233 0.66481467 0.28992367 1.0
Cu Cu7 1 0.33518533 0.32211767 0.28992367 1.0
Cu Cu8 1 0.67788233 0.01306767 0.28992367 1.0
Cu Cu9 1 0.98878433 0.32026567 0.04340967 1.0
Cu Cu10 1 0.33148133 0.01121567 0.04340967 1.0
Cu Cu11 1 0.67973433 0.66851867 0.04340967 1.0
Cu Cu12 1 0.65359900 0.99814800 0.62325700 1.0
Cu Cu13 1 0.00185200 0.65545100 0.62325700 1.0
Cu Cu14 1 0.34454900 0.34640100 0.62325700 1.0
Cu Cu15 1 0.65545100 0.65359900 0.37674300 1.0
Cu Cu16 1 0.99814800 0.34454900 0.37674300 1.0
Cu Cu17 1 0.34640100 0.00185200 0.37674300 1.0
Cu Cu18 1 0.32026567 0.33148133 0.95659033 1.0
Cu Cu19 1 0.66851867 0.98878433 0.95659033 1.0
Cu Cu20 1 0.01121567 0.67973433 0.95659033 1.0
Cu Cu21 1 0.32211767 0.98693233 0.71007633 1.0
Cu Cu22 1 0.66481467 0.67788233 0.71007633 1.0
Cu Cu23 1 0.01306767 0.33518533 0.71007633 1.0
Te Te24 1 0.00888167 0.66578133 0.08163333 1.0
Te Te25 1 0.65689967 0.99111833 0.08163333 1.0
Te Te26 1 0.33421867 0.34310033 0.08163333 1.0
Te Te27 1 0.33244800 0.99023300 0.25170000 1.0
Te Te28 1 0.00976700 0.34221500 0.25170000 1.0
Te Te29 1 0.65778500 0.66755200 0.25170000 1.0
Te Te30 1 0.67554833 0.99911467 0.41496667 1.0
Te Te31 1 0.32356633 0.32445167 0.41496667 1.0
Te Te32 1 0.00088533 0.67643367 0.41496667 1.0
Te Te33 1 0.99911467 0.32356633 0.58503333 1.0
Te Te34 1 0.67643367 0.67554833 0.58503333 1.0
Te Te35 1 0.32445167 0.00088533 0.58503333 1.0
Te Te36 1 0.34221500 0.33244800 0.74830000 1.0
Te Te37 1 0.99023300 0.65778500 0.74830000 1.0
Te Te38 1 0.66755200 0.00976700 0.74830000 1.0
Te Te39 1 0.66578133 0.65689967 0.91836667 1.0
Te Te40 1 0.34310033 0.00888167 0.91836667 1.0
Te Te41 1 0.99111833 0.33421867 0.91836667 1.0
|
[
[
7.673321135996708,
5.190270118889778,
9.810545462456949
],
[
1.5308794599143032,
1.0354939895765543,
5.30127507242575
],
[
7.182901505103857,
1.7236401480135555,
5.305738293710624
],
[
3.417663055580005,
3.8917811760792804,
4.14354647839943
],
[
6.609182791733269,
6.025331858758369,
6.486772228228782
],
[
2.5950178041777443,
0.20043224970796508,
8.625048306653916
],
[
5.786537540331007,
2.3339829323870513,
10.968274056483265
],
[
2.0212990908071564,
4.502123960452778,
9.806082241172073
],
[
5.17980795056631,
0.5635250382778302,
9.100937992934194
],
[
4.633168795259932,
4.597932244317965,
10.204256663999008
],
[
1.645332576023375,
2.588996456033941,
8.00662664163427
],
[
7.558868019887637,
3.6367676524323906,
7.105193893248429
],
[
4.571031800651079,
1.6278318641483664,
4.90756387088369
],
[
4.0243926453447,
5.662239070188501,
6.010882541948501
]
] |
[
[
6.707668203086065,
0,
3.391310152441349
],
[
2.4965323928249465,
6.225764108466332,
3.3913101524413487
],
[
0,
0,
8.32920023
]
] |
[
62,
62,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.695389
| 0.6511
| 0.04613
| 148
| 148
|
[
"Cu",
"Sm",
"Te"
] |
mp-21136
|
mp-21136
|
Ce3Ni2B2N3
|
# generated using pymatgen
data_Ce3Ni2B2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42179809
_cell_length_b 10.42179809
_cell_length_c 10.42179809
_cell_angle_alpha 160.23902383
_cell_angle_beta 160.23902383
_cell_angle_gamma 28.08836128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Ni2B2N3
_chemical_formula_sum 'Ce3 Ni2 B2 N3'
_cell_volume 129.33339701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.62688400 0.62688400 0.00000000 1
Ce Ce1 1 0.37311600 0.37311600 0.00000000 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.75000000 0.25000000 0.50000000 1
Ni Ni4 1 0.25000000 0.75000000 0.50000000 1
B B5 1 0.80828500 0.80828500 0.00000000 1
B B6 1 0.19171500 0.19171500 0.00000000 1
N N7 1 0.88083600 0.88083600 0.00000000 1
N N8 1 0.50000000 0.50000000 0.00000000 1
N N9 1 0.11916400 0.11916400 0.00000000 1
|
# generated using pymatgen
data_Ce3Ni2B2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57662800
_cell_length_b 3.57662800
_cell_length_c 20.22055800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Ni2B2N3
_chemical_formula_sum 'Ce6 Ni4 B4 N6'
_cell_volume 258.66679408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.87311600 1.0
Ce Ce1 1 0.00000000 0.00000000 0.62688400 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.37311600 1.0
Ce Ce4 1 0.50000000 0.50000000 0.12688400 1.0
Ce Ce5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.25000000 1.0
B B10 1 0.50000000 0.50000000 0.69171500 1.0
B B11 1 0.00000000 0.00000000 0.80828500 1.0
B B12 1 0.00000000 0.00000000 0.19171500 1.0
B B13 1 0.50000000 0.50000000 0.30828500 1.0
N N14 1 0.50000000 0.50000000 0.61916400 1.0
N N15 1 0.50000000 0.50000000 0.00000000 1.0
N N16 1 0.00000000 0.00000000 0.88083600 1.0
N N17 1 0.00000000 0.00000000 0.11916400 1.0
N N18 1 0.00000000 0.00000000 0.50000000 1.0
N N19 1 0.50000000 0.50000000 0.38083600 1.0
|
[
[
2.141863114316265,
2.207858448399088,
1.8752481798688132
],
[
1.2748186231603098,
1.3140984820682522,
7.319096860070399
],
[
0,
0,
0
],
[
2.6159598374428676,
0.8804892326168349,
4.597172519923598
],
[
0.8007219000337075,
2.6414676978505054,
4.597172520015612
],
[
2.7616525981762536,
2.846744957542794,
5.433636159782917
],
[
0.6550291393003216,
0.6752119729245459,
3.760708880156295
],
[
3.009536274911916,
3.10226645480513,
6.8568069600031345
],
[
1.7083408687382873,
1.76097846523367,
9.808071564969605
],
[
0.40714546256465856,
0.41969047566221007,
2.337538079936076
]
] |
[
[
3.5235788061474467,
0,
-0.6137265251224083
],
[
-0.1068970686708723,
3.52195693046734,
-0.6137265249383789
],
[
0,
0,
10.42179809
]
] |
[
58,
58,
58,
28,
28,
5,
5,
7,
7,
7
] |
[
1,
1,
1
] | -1.232232
| 0
| 0
| 139
| 139
|
[
"B",
"Ce",
"N",
"Ni"
] |
mp-23278
|
mp-23278
|
NpCl3
|
# generated using pymatgen
data_NpCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44246633
_cell_length_b 7.44246633
_cell_length_c 4.30862900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000290
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCl3
_chemical_formula_sum 'Np2 Cl6'
_cell_volume 206.68239048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.66666700 0.33333300 0.75000000 1
Np Np1 1 0.33333300 0.66666700 0.25000000 1
Cl Cl2 1 0.60872700 0.69443900 0.75000000 1
Cl Cl3 1 0.91428800 0.60872700 0.25000000 1
Cl Cl4 1 0.39127300 0.30556100 0.25000000 1
Cl Cl5 1 0.08571200 0.39127300 0.75000000 1
Cl Cl6 1 0.30556100 0.91428800 0.75000000 1
Cl Cl7 1 0.69443900 0.08571200 0.25000000 1
|
# generated using pymatgen
data_NpCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44246633
_cell_length_b 7.44246633
_cell_length_c 4.30862900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCl3
_chemical_formula_sum 'Np2 Cl6'
_cell_volume 206.68239671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.66666667 0.33333333 0.75000000 1.0
Np Np1 1 0.33333333 0.66666667 0.25000000 1.0
Cl Cl2 1 0.60872700 0.69443900 0.75000000 1.0
Cl Cl3 1 0.91428800 0.60872700 0.25000000 1.0
Cl Cl4 1 0.39127300 0.30556100 0.25000000 1.0
Cl Cl5 1 0.08571200 0.39127300 0.75000000 1.0
Cl Cl6 1 0.30556100 0.91428800 0.75000000 1.0
Cl Cl7 1 0.69443900 0.08571200 0.25000000 1.0
|
[
[
1.0771572500000008,
2.148454906747265,
3.7212332737430773
],
[
3.2314717500000016,
4.296909813494532,
2.1748615250500746e-7
],
[
1.0771572500000013,
2.5218971901831675,
-0.8181092624473948
],
[
3.23147175,
0.5524451009013635,
4.849384566662151
],
[
3.231471750000001,
3.923467530058628,
4.5393427536766255
],
[
1.0771572500000026,
5.892919619340431,
-1.12815107543292
],
[
1.0771572500000022,
4.475912630959993,
1.946260990338775
],
[
3.2314717500000008,
1.9694520892818026,
1.7749725008904553
]
] |
[
[
4.308629,
0,
2.638274356781731e-16
],
[
2.4676521621085796e-15,
6.4453647202417965,
-3.7212328387707707
],
[
0,
0,
7.44246633
]
] |
[
93,
93,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.234104
| 0.0133
| 0
| 176
| 176
|
[
"Cl",
"Np"
] |
mp-1104604
|
mp-1104604
|
Na2SrSn4
|
# generated using pymatgen
data_Na2SrSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23738906
_cell_length_b 10.23738906
_cell_length_c 6.65936304
_cell_angle_alpha 86.15663868
_cell_angle_beta 86.15663868
_cell_angle_gamma 38.41760399
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SrSn4
_chemical_formula_sum 'Na4 Sr2 Sn8'
_cell_volume 432.59105419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60395200 0.79995400 0.80005800 1
Na Na1 1 0.20004600 0.39604800 0.69994200 1
Na Na2 1 0.39604800 0.20004600 0.19994200 1
Na Na3 1 0.79995400 0.60395200 0.30005800 1
Sr Sr4 1 0.77892800 0.22107200 0.25000000 1
Sr Sr5 1 0.22107200 0.77892800 0.75000000 1
Sn Sn6 1 0.37468800 0.78049300 0.22736100 1
Sn Sn7 1 0.21950700 0.62531200 0.27263900 1
Sn Sn8 1 0.62531200 0.21950700 0.77263900 1
Sn Sn9 1 0.78049300 0.37468800 0.72736100 1
Sn Sn10 1 0.13219700 0.17470200 0.98622100 1
Sn Sn11 1 0.82529800 0.86780300 0.51377900 1
Sn Sn12 1 0.86780300 0.82529800 0.01377900 1
Sn Sn13 1 0.17470200 0.13219700 0.48622100 1
|
# generated using pymatgen
data_Na2SrSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.33486199
_cell_length_b 6.73644200
_cell_length_c 6.65936304
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.07032378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SrSn4
_chemical_formula_sum 'Na8 Sr4 Sn16'
_cell_volume 865.18210806
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.29804700 0.09800100 0.30005800 1.0
Na Na1 1 0.20195300 0.59800100 0.19994200 1.0
Na Na2 1 0.20195300 0.40199900 0.69994200 1.0
Na Na3 1 0.29804700 0.90199900 0.80005800 1.0
Na Na4 1 0.79804700 0.59800100 0.30005800 1.0
Na Na5 1 0.70195300 0.09800100 0.19994200 1.0
Na Na6 1 0.70195300 0.90199900 0.69994200 1.0
Na Na7 1 0.79804700 0.40199900 0.80005800 1.0
Sr Sr8 1 0.00000000 0.22107200 0.75000000 1.0
Sr Sr9 1 0.00000000 0.77892800 0.25000000 1.0
Sr Sr10 1 0.50000000 0.72107200 0.75000000 1.0
Sr Sr11 1 0.50000000 0.27892800 0.25000000 1.0
Sn Sn12 1 0.42240950 0.20290250 0.72736100 1.0
Sn Sn13 1 0.07759050 0.70290250 0.77263900 1.0
Sn Sn14 1 0.07759050 0.29709750 0.27263900 1.0
Sn Sn15 1 0.42240950 0.79709750 0.22736100 1.0
Sn Sn16 1 0.34655050 0.52125250 0.48622100 1.0
Sn Sn17 1 0.15344950 0.02125250 0.01377900 1.0
Sn Sn18 1 0.15344950 0.97874750 0.51377900 1.0
Sn Sn19 1 0.34655050 0.47874750 0.98622100 1.0
Sn Sn20 1 0.92240950 0.70290250 0.72736100 1.0
Sn Sn21 1 0.57759050 0.20290250 0.77263900 1.0
Sn Sn22 1 0.57759050 0.79709750 0.27263900 1.0
Sn Sn23 1 0.92240950 0.29709750 0.22736100 1.0
Sn Sn24 1 0.84655050 0.02125250 0.48622100 1.0
Sn Sn25 1 0.65344950 0.52125250 0.01377900 1.0
Sn Sn26 1 0.65344950 0.47874750 0.51377900 1.0
Sn Sn27 1 0.84655050 0.97874750 0.98622100 1.0
|
[
[
1.2093820545247265,
5.0874302168958625,
2.272701895802378
],
[
1.9347313626264215,
2.5187280300381936,
5.090720877091919
],
[
5.286108402437796,
1.2722232342974094,
5.301948238461378
],
[
4.5607590943361,
3.8409254211550796,
2.4839292571718405
],
[
4.950373028343793,
1.4059413077621992,
9.412634159450326
],
[
1.5451174286187304,
4.953712143431074,
-1.8379840251865724
],
[
5.017499823149293,
4.963665001082191,
-0.48609502636753604
],
[
4.73976110714758,
3.9767676188725676,
6.93814651718475
],
[
1.4779906338132296,
1.3959884501110817,
8.060745160631292
],
[
1.7557293498149416,
2.382885832320705,
0.6365036170790073
],
[
0.06554059568875509,
1.1110441772303672,
2.748489936878876
],
[
3.1014278881773434,
5.518926343905876,
4.955138733024329
],
[
6.4299498612737676,
5.248609273962906,
4.826160197384876
],
[
3.3940625687851793,
0.840727107287397,
2.619511401239425
]
] |
[
[
6.64438630974759,
0,
-0.4463705471431045
],
[
-0.14889585278506753,
6.359653451193273,
-2.2163683785931387
],
[
0,
0,
10.237389059999998
]
] |
[
11,
11,
11,
11,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.35426
| 0
| 0
| 15
| 15
|
[
"Na",
"Sn",
"Sr"
] |
mp-20705
|
mp-20705
|
U2SnRu2
|
# generated using pymatgen
data_U2SnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57013300
_cell_length_b 7.57013300
_cell_length_c 3.50884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SnRu2
_chemical_formula_sum 'U4 Sn2 Ru4'
_cell_volume 201.08113469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.33463800 0.83463800 0.50000000 1
U U1 1 0.83463800 0.66536200 0.50000000 1
U U2 1 0.16536200 0.33463800 0.50000000 1
U U3 1 0.66536200 0.16536200 0.50000000 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
Ru Ru6 1 0.36232100 0.13767900 0.00000000 1
Ru Ru7 1 0.86232100 0.36232100 0.00000000 1
Ru Ru8 1 0.13767900 0.63767900 0.00000000 1
Ru Ru9 1 0.63767900 0.86232100 0.00000000 1
|
# generated using pymatgen
data_U2SnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57013300
_cell_length_b 7.57013300
_cell_length_c 3.50884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SnRu2
_chemical_formula_sum 'U4 Sn2 Ru4'
_cell_volume 201.08113469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.83463800 0.33463800 0.50000000 1.0
U U1 1 0.66536200 0.83463800 0.50000000 1.0
U U2 1 0.33463800 0.16536200 0.50000000 1.0
U U3 1 0.16536200 0.66536200 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru6 1 0.13767900 0.36232100 0.00000000 1.0
Ru Ru7 1 0.36232100 0.86232100 0.00000000 1.0
Ru Ru8 1 0.63767900 0.13767900 0.00000000 1.0
Ru Ru9 1 0.86232100 0.63767900 0.00000000 1.0
|
[
[
1.7544229999999998,
2.533254166854,
6.318320666854001
],
[
1.7544229999999996,
6.318320666854001,
5.036878833146001
],
[
1.754423,
1.251812333146,
2.5332541668540003
],
[
1.7544229999999998,
5.036878833146,
1.2518123331460005
],
[
0,
0,
0
],
[
-2.3176847868924375e-16,
3.7850665,
3.7850665000000006
],
[
3.508846,
2.7428181586930007,
1.0422483413070005
],
[
3.5088459999999997,
6.527884658693,
2.742818158693001
],
[
3.508846,
1.0422483413070003,
4.827314841307001
],
[
-2.9558778344415655e-16,
4.827314841307001,
6.527884658693001
]
] |
[
[
3.508846,
0,
2.148548511300497e-16
],
[
-4.635369573784875e-16,
7.570133,
4.635369573784875e-16
],
[
0,
0,
7.570133
]
] |
[
92,
92,
92,
92,
50,
50,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.302296
| 0
| 0
| 127
| 127
|
[
"Ru",
"Sn",
"U"
] |
mp-1207036
|
mp-1207036
|
Dy2Ni2Sn
|
# generated using pymatgen
data_Dy2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45296442
_cell_length_b 5.45296442
_cell_length_c 5.45296442
_cell_angle_alpha 133.81956345
_cell_angle_beta 116.64799012
_cell_angle_gamma 81.90021960
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ni2Sn
_chemical_formula_sum 'Dy2 Ni2 Sn1'
_cell_volume 100.88032646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29668200 0.79668200 0.50000000 1
Dy Dy1 1 0.70331800 0.20331800 0.50000000 1
Ni Ni2 1 0.70783500 0.50000000 0.20783500 1
Ni Ni3 1 0.29216500 0.50000000 0.79216500 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27708800
_cell_length_b 5.72687000
_cell_length_c 8.23703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ni2Sn
_chemical_formula_sum 'Dy4 Ni4 Sn2'
_cell_volume 201.76065301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.70331800 1.0
Dy Dy1 1 0.50000000 0.00000000 0.29668200 1.0
Dy Dy2 1 0.00000000 0.50000000 0.20331800 1.0
Dy Dy3 1 0.00000000 0.50000000 0.79668200 1.0
Ni Ni4 1 0.00000000 0.79216500 0.50000000 1.0
Ni Ni5 1 0.00000000 0.20783500 0.50000000 1.0
Ni Ni6 1 0.50000000 0.29216500 0.00000000 1.0
Ni Ni7 1 0.50000000 0.70783500 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.036225575404459,
3.307060870874314,
6.891616422148818
],
[
1.1803196483404665,
1.3950239198950307,
2.6844341039239805
],
[
2.8747381372629017,
3.328300187874219,
4.163009924120792
],
[
2.3418070864820235,
1.3737846028951253,
5.413040601952007
],
[
0,
0,
0
]
] |
[
[
3.934443915541594,
0,
1.6773886964177764
],
[
1.2821013082033317,
4.702084790769344,
2.445697410086714
],
[
0,
0,
5.452964419568309
]
] |
[
66,
66,
28,
28,
50
] |
[
1,
1,
1
] | -0.591493
| 0
| 0.002501
| 71
| 71
|
[
"Dy",
"Ni",
"Sn"
] |
mp-1223753
|
mp-1223753
|
Ir(N2Cl3)2
|
# generated using pymatgen
data_Ir(N2Cl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76414723
_cell_length_b 7.76414723
_cell_length_c 7.76414723
_cell_angle_alpha 119.84205069
_cell_angle_beta 119.84205069
_cell_angle_gamma 90.27379464
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir(N2Cl3)2
_chemical_formula_sum 'Ir1 N4 Cl6'
_cell_volume 331.73899077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00318100 0.00318100 0.00000000 1
N N1 1 0.28507400 0.71358000 0.42850600 1
N N2 1 0.28507400 0.85656800 0.57149400 1
N N3 1 0.71358000 0.28507400 0.42850600 1
N N4 1 0.85656800 0.28507400 0.57149400 1
Cl Cl5 1 0.21068300 0.21068300 0.00000000 1
Cl Cl6 1 0.21533600 0.21533600 0.41937400 1
Cl Cl7 1 0.21533600 0.79596200 0.00000000 1
Cl Cl8 1 0.79244400 0.79244400 0.00000000 1
Cl Cl9 1 0.79596200 0.79596200 0.58062600 1
Cl Cl10 1 0.79596200 0.21533600 0.00000000 1
|
# generated using pymatgen
data_Ir(N2Cl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78267600
_cell_length_b 7.78267600
_cell_length_c 10.95389600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir(N2Cl3)2
_chemical_formula_sum 'Ir2 N8 Cl12'
_cell_volume 663.47798075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 0.99681900 1.0
Ir Ir1 1 0.50000000 0.50000000 0.49681900 1.0
N N2 1 0.50000000 0.92850600 0.21492600 1.0
N N3 1 0.50000000 0.07149400 0.21492600 1.0
N N4 1 0.92850600 0.50000000 0.21492600 1.0
N N5 1 0.07149400 0.50000000 0.21492600 1.0
N N6 1 0.00000000 0.42850600 0.71492600 1.0
N N7 1 0.00000000 0.57149400 0.71492600 1.0
N N8 1 0.42850600 0.00000000 0.71492600 1.0
N N9 1 0.57149400 0.00000000 0.71492600 1.0
Cl Cl10 1 0.00000000 0.00000000 0.78931700 1.0
Cl Cl11 1 0.20968700 0.20968700 0.99435100 1.0
Cl Cl12 1 0.70968700 0.29031300 0.49435100 1.0
Cl Cl13 1 0.00000000 0.00000000 0.20755600 1.0
Cl Cl14 1 0.29031300 0.29031300 0.49435100 1.0
Cl Cl15 1 0.29031300 0.70968700 0.49435100 1.0
Cl Cl16 1 0.50000000 0.50000000 0.28931700 1.0
Cl Cl17 1 0.70968700 0.70968700 0.49435100 1.0
Cl Cl18 1 0.20968700 0.79031300 0.99435100 1.0
Cl Cl19 1 0.50000000 0.50000000 0.70755600 1.0
Cl Cl20 1 0.79031300 0.79031300 0.99435100 1.0
Cl Cl21 1 0.79031300 0.20968700 0.99435100 1.0
|
[
[
6.720388702819488,
0.020181479706589112,
-3.838943007141064
],
[
2.5729707585133896,
1.808618404865195,
4.431963255549771
],
[
1.6100001951909757,
1.808618404865196,
3.8742207608029817
],
[
0.015292764709875737,
5.434394753006484,
-0.026403730200998038
],
[
-0.30774586410757826,
4.52722423421184,
0.5313387644983507
],
[
-0.9428957657797029,
1.3366534702996902,
1.6279571224298022
],
[
0.34803091061630026,
5.049887126757651,
3.907172818973531
],
[
3.172357546577176,
5.049887126757649,
-2.221153915656646
],
[
3.188102088395989,
5.027567590257248,
2.2597280879179245
],
[
1.8606067220620888,
1.3661738805715413,
0.043650079974480234
],
[
5.770905112833618,
1.3661738805715404,
2.3084540757982532
]
] |
[
[
6.734625026732405,
0,
-3.863522738806406
],
[
-4.475424053102069,
6.344382177487933,
-0.037101752055400186
],
[
0,
0,
7.76414723
]
] |
[
77,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.450202
| 0.3092
| 0
| 107
| 107
|
[
"Cl",
"Ir",
"N"
] |
mp-1104289
|
mp-1104289
|
LuB12
|
# generated using pymatgen
data_LuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27359530
_cell_length_b 5.27359530
_cell_length_c 5.27359530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB12
_chemical_formula_sum 'Lu1 B12'
_cell_volume 103.70636182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.83808600 1
B B2 1 0.16191400 0.50000000 0.83808600 1
B B3 1 0.50000000 0.16191400 0.83808600 1
B B4 1 0.16191400 0.83808600 0.50000000 1
B B5 1 0.50000000 0.83808600 0.50000000 1
B B6 1 0.50000000 0.83808600 0.16191400 1
B B7 1 0.83808600 0.16191400 0.50000000 1
B B8 1 0.83808600 0.50000000 0.16191400 1
B B9 1 0.83808600 0.50000000 0.50000000 1
B B10 1 0.50000000 0.50000000 0.16191400 1
B B11 1 0.50000000 0.16191400 0.50000000 1
B B12 1 0.16191400 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LuB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45799000
_cell_length_b 7.45799000
_cell_length_c 7.45799000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB12
_chemical_formula_sum 'Lu4 B48'
_cell_volume 414.82544655
_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 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.00000000 0.66904300 0.16904300 1.0
B B5 1 0.83095700 0.66904300 0.00000000 1.0
B B6 1 0.83095700 0.50000000 0.16904300 1.0
B B7 1 0.00000000 0.66904300 0.83095700 1.0
B B8 1 0.66904300 0.16904300 0.00000000 1.0
B B9 1 0.66904300 0.00000000 0.83095700 1.0
B B10 1 0.00000000 0.33095700 0.16904300 1.0
B B11 1 0.66904300 0.83095700 0.00000000 1.0
B B12 1 0.66904300 0.00000000 0.16904300 1.0
B B13 1 0.00000000 0.33095700 0.83095700 1.0
B B14 1 0.83095700 0.33095700 0.00000000 1.0
B B15 1 0.83095700 0.50000000 0.83095700 1.0
B B16 1 0.00000000 0.16904300 0.66904300 1.0
B B17 1 0.83095700 0.16904300 0.50000000 1.0
B B18 1 0.83095700 0.00000000 0.66904300 1.0
B B19 1 0.00000000 0.16904300 0.33095700 1.0
B B20 1 0.66904300 0.66904300 0.50000000 1.0
B B21 1 0.66904300 0.50000000 0.33095700 1.0
B B22 1 0.00000000 0.83095700 0.66904300 1.0
B B23 1 0.66904300 0.33095700 0.50000000 1.0
B B24 1 0.66904300 0.50000000 0.66904300 1.0
B B25 1 0.00000000 0.83095700 0.33095700 1.0
B B26 1 0.83095700 0.83095700 0.50000000 1.0
B B27 1 0.83095700 0.00000000 0.33095700 1.0
B B28 1 0.50000000 0.66904300 0.66904300 1.0
B B29 1 0.33095700 0.66904300 0.50000000 1.0
B B30 1 0.33095700 0.50000000 0.66904300 1.0
B B31 1 0.50000000 0.66904300 0.33095700 1.0
B B32 1 0.16904300 0.16904300 0.50000000 1.0
B B33 1 0.16904300 0.00000000 0.33095700 1.0
B B34 1 0.50000000 0.33095700 0.66904300 1.0
B B35 1 0.16904300 0.83095700 0.50000000 1.0
B B36 1 0.16904300 0.00000000 0.66904300 1.0
B B37 1 0.50000000 0.33095700 0.33095700 1.0
B B38 1 0.33095700 0.33095700 0.50000000 1.0
B B39 1 0.33095700 0.50000000 0.33095700 1.0
B B40 1 0.50000000 0.16904300 0.16904300 1.0
B B41 1 0.33095700 0.16904300 0.00000000 1.0
B B42 1 0.33095700 0.00000000 0.16904300 1.0
B B43 1 0.50000000 0.16904300 0.83095700 1.0
B B44 1 0.16904300 0.66904300 0.00000000 1.0
B B45 1 0.16904300 0.50000000 0.83095700 1.0
B B46 1 0.50000000 0.83095700 0.16904300 1.0
B B47 1 0.16904300 0.33095700 0.00000000 1.0
B B48 1 0.16904300 0.50000000 0.16904300 1.0
B B49 1 0.50000000 0.83095700 0.83095700 1.0
B B50 1 0.33095700 0.83095700 0.00000000 1.0
B B51 1 0.33095700 0.00000000 0.83095700 1.0
|
[
[
0,
0,
0
],
[
4.07408605438105,
0.6971810450890151,
5.273595299999998
],
[
2.530024471887692,
0.6971810450890156,
6.165059670297899
],
[
2.530024471887692,
0.6971810450890156,
4.382130929702099
],
[
3.0447116660521445,
2.152936265823263,
7.056524040595798
],
[
4.588773248545503,
2.1529362658232625,
6.165059670297898
],
[
3.559398860216598,
3.6086914865575097,
6.165059670297898
],
[
3.0447116660521445,
2.1529362658232625,
3.4906665594041995
],
[
3.559398860216597,
3.6086914865575093,
4.3821309297020985
],
[
4.588773248545503,
2.152936265823262,
4.382130929702099
],
[
2.0153372777232392,
3.6086914865575097,
5.273595299999998
],
[
1.5006500835587868,
2.152936265823263,
4.382130929702099
],
[
1.500650083558786,
2.152936265823263,
6.165059670297898
]
] |
[
[
4.567067499078218,
0,
2.636797649999999
],
[
1.5223558330260718,
4.305872531646526,
2.636797649999999
],
[
0,
0,
5.273595299999999
]
] |
[
71,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.246365
| 0
| 0
| 225
| 225
|
[
"B",
"Lu"
] |
mp-989566
|
mp-989566
|
Rb2InGaF6
|
# generated using pymatgen
data_Rb2InGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43178388
_cell_length_b 6.43178388
_cell_length_c 6.43178388
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InGaF6
_chemical_formula_sum 'Rb2 In1 Ga1 F6'
_cell_volume 188.13921679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.28694700 0.71305300 0.71305300 1
F F5 1 0.28694700 0.71305300 0.28694700 1
F F6 1 0.71305300 0.28694700 0.71305300 1
F F7 1 0.71305300 0.71305300 0.28694700 1
F F8 1 0.28694700 0.28694700 0.71305300 1
F F9 1 0.71305300 0.28694700 0.28694700 1
|
# generated using pymatgen
data_Rb2InGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09591599
_cell_length_b 9.09591599
_cell_length_c 9.09591599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InGaF6
_chemical_formula_sum 'Rb8 In4 Ga4 F24'
_cell_volume 752.55686550
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.71305300 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.78694700 1.0
F F18 1 0.00000000 0.50000000 0.21305300 1.0
F F19 1 0.71305300 0.00000000 0.00000000 1.0
F F20 1 0.78694700 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.28694700 0.00000000 1.0
F F22 1 0.00000000 0.21305300 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.28694700 1.0
F F24 1 0.00000000 0.00000000 0.71305300 1.0
F F25 1 0.71305300 0.50000000 0.50000000 1.0
F F26 1 0.78694700 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.78694700 0.50000000 1.0
F F28 1 0.50000000 0.71305300 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.28694700 1.0
F F30 1 0.50000000 0.50000000 0.71305300 1.0
F F31 1 0.21305300 0.00000000 0.50000000 1.0
F F32 1 0.28694700 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.28694700 0.50000000 1.0
F F34 1 0.50000000 0.21305300 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.78694700 1.0
F F36 1 0.50000000 0.00000000 0.21305300 1.0
F F37 1 0.21305300 0.50000000 0.00000000 1.0
F F38 1 0.28694700 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.78694700 0.00000000 1.0
|
[
[
5.570088231731243,
3.938647160464548,
9.64767582
],
[
1.856696077243748,
1.312882386821517,
3.2158919400000014
],
[
0,
0,
0
],
[
3.7133921544874955,
2.625764773643033,
6.43178388
],
[
4.504541493177522,
1.5069106490050954,
7.80209473098564
],
[
2.9222428157974716,
3.7446188982809705,
7.80209473098564
],
[
4.504541493177522,
1.5069106490050954,
5.06147302901436
],
[
5.295690831867546,
3.74461889828097,
6.431783880000002
],
[
2.1310934771074472,
1.5069106490050943,
6.43178388
],
[
2.9222428157974716,
3.7446188982809705,
5.06147302901436
]
] |
[
[
5.570088231731244,
0,
3.2158919399999992
],
[
1.8566960772437464,
5.251529547286063,
3.2158919400000006
],
[
0,
0,
6.431783879999999
]
] |
[
37,
37,
49,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.804859
| 3.3559
| 0
| 225
| 225
|
[
"Rb",
"In",
"Ga",
"F"
] |
mp-1183191
|
mp-1183191
|
AlCuRh2
|
# generated using pymatgen
data_AlCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23067220
_cell_length_b 4.23067220
_cell_length_c 4.23067220
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuRh2
_chemical_formula_sum 'Al1 Cu1 Rh2'
_cell_volume 53.54428599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cu Cu1 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_AlCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98307400
_cell_length_b 5.98307400
_cell_length_c 5.98307400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuRh2
_chemical_formula_sum 'Al4 Cu4 Rh8'
_cell_volume 214.17714430
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 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
|
[
[
2.4425797335230657,
1.7271646931629903,
4.230672200000002
],
[
0,
0,
0
],
[
3.6638696002845985,
2.5907470397444854,
6.346008300000001
],
[
1.221289866761533,
0.8635823465814959,
2.115336100000002
]
] |
[
[
3.663869600284599,
0,
2.1153361000000004
],
[
1.2212898667615324,
3.4543293863259805,
2.1153361000000004
],
[
0,
0,
4.2306722
]
] |
[
13,
29,
45,
45
] |
[
1,
1,
1
] | -0.533772
| 0
| 0.010714
| 225
| 225
|
[
"Al",
"Cu",
"Rh"
] |
mp-756452
|
mp-756452
|
SmDyO3
|
# generated using pymatgen
data_SmDyO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80191200
_cell_length_b 6.05917300
_cell_length_c 8.47748700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmDyO3
_chemical_formula_sum 'Sm4 Dy4 O12'
_cell_volume 298.02426283
_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 0.98694600 0.05145600 0.25000000 1
Sm Sm1 1 0.48694600 0.44854400 0.75000000 1
Sm Sm2 1 0.51305400 0.55145600 0.25000000 1
Sm Sm3 1 0.01305400 0.94854400 0.75000000 1
Dy Dy4 1 0.50000000 0.00000000 0.00000000 1
Dy Dy5 1 0.50000000 0.00000000 0.50000000 1
Dy Dy6 1 0.00000000 0.50000000 0.00000000 1
Dy Dy7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.64068600 0.07359600 0.75000000 1
O O9 1 0.18060700 0.18387900 0.57257900 1
O O10 1 0.18060700 0.18387900 0.92742100 1
O O11 1 0.68060700 0.31612100 0.42742100 1
O O12 1 0.68060700 0.31612100 0.07257900 1
O O13 1 0.14068600 0.42640400 0.25000000 1
O O14 1 0.85931400 0.57359600 0.75000000 1
O O15 1 0.31939300 0.68387900 0.92742100 1
O O16 1 0.31939300 0.68387900 0.57257900 1
O O17 1 0.81939300 0.81612100 0.07257900 1
O O18 1 0.81939300 0.81612100 0.42742100 1
O O19 1 0.35931400 0.92640400 0.25000000 1
|
# generated using pymatgen
data_SmDyO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80191200
_cell_length_b 6.05917300
_cell_length_c 8.47748700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmDyO3
_chemical_formula_sum 'Sm4 Dy4 O12'
_cell_volume 298.02426283
_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 0.98694600 0.05145600 0.25000000 1.0
Sm Sm1 1 0.48694600 0.44854400 0.75000000 1.0
Sm Sm2 1 0.51305400 0.55145600 0.25000000 1.0
Sm Sm3 1 0.01305400 0.94854400 0.75000000 1.0
Dy Dy4 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy5 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.64068600 0.07359600 0.75000000 1.0
O O9 1 0.18060700 0.18387900 0.57257900 1.0
O O10 1 0.18060700 0.18387900 0.92742100 1.0
O O11 1 0.68060700 0.31612100 0.42742100 1.0
O O12 1 0.68060700 0.31612100 0.07257900 1.0
O O13 1 0.14068600 0.42640400 0.25000000 1.0
O O14 1 0.85931400 0.57359600 0.75000000 1.0
O O15 1 0.31939300 0.68387900 0.92742100 1.0
O O16 1 0.31939300 0.68387900 0.57257900 1.0
O O17 1 0.81939300 0.81612100 0.07257900 1.0
O O18 1 0.81939300 0.81612100 0.42742100 1.0
O O19 1 0.35931400 0.92640400 0.25000000 1.0
|
[
[
5.726173840752,
0.31178080588800006,
2.1193717500000004
],
[
2.825217840752,
2.717805694112,
6.35811525
],
[
2.976694159248,
3.341367305888,
2.1193717500000004
],
[
0.07573815924799965,
5.747392194112001,
6.35811525
],
[
2.900956,
0,
1.7763232399336545e-16
],
[
2.900956,
0,
4.2387435
],
[
-1.8550867049825165e-16,
3.0295865,
1.8550867049825165e-16
],
[
-1.8550867049825165e-16,
3.0295865,
4.2387435
],
[
3.7172037916319995,
0.445930896108,
6.35811525
],
[
1.047865920584,
1.114154672067,
4.854031028973
],
[
1.047865920584,
1.114154672067,
7.862199471027001
],
[
3.9488219205839994,
1.915431827933,
3.6234559710270005
],
[
3.9488219205839994,
1.915431827933,
0.6152875289730004
],
[
0.8162477916319999,
2.583655603892,
2.11937175
],
[
4.985664208368,
3.475517396108,
6.358115250000001
],
[
1.8530900794159997,
4.143741172067,
7.862199471027001
],
[
1.8530900794159997,
4.143741172067,
4.854031028973
],
[
4.754046079416,
4.945018327933,
0.6152875289730007
],
[
4.754046079416,
4.945018327933,
3.6234559710270005
],
[
2.0847082083679997,
5.613242103892,
2.1193717500000004
]
] |
[
[
5.801912,
0,
3.552646479867309e-16
],
[
-3.710173409965033e-16,
6.059173,
3.710173409965033e-16
],
[
0,
0,
8.477487
]
] |
[
62,
62,
62,
62,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.860864
| 4.5279
| 0.074953
| 62
| 62
|
[
"Dy",
"O",
"Sm"
] |
mp-556375
|
mp-556375
|
Ba2LaSbO6
|
# generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18182300
_cell_length_b 6.17272500
_cell_length_c 10.69845867
_cell_angle_alpha 54.86944410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaSbO6
_chemical_formula_sum 'Ba4 La2 Sb2 O12'
_cell_volume 333.87555494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00518800 0.75046300 0.25056200 1
Ba Ba1 1 0.50518800 0.24953700 0.24943800 1
Ba Ba2 1 0.49481200 0.75046300 0.75056200 1
Ba Ba3 1 0.99481200 0.24953700 0.74943800 1
La La4 1 0.00000000 0.50000000 0.00000000 1
La La5 1 0.50000000 0.50000000 0.50000000 1
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.50793100 0.23279600 0.76918300 1
O O9 1 0.78388100 0.75304200 0.50158000 1
O O10 1 0.25520500 0.78825300 0.99513800 1
O O11 1 0.75520500 0.21174700 0.50486200 1
O O12 1 0.21611900 0.24695800 0.49842000 1
O O13 1 0.24479500 0.78825300 0.49513800 1
O O14 1 0.28388100 0.24695800 0.99842000 1
O O15 1 0.74479500 0.21174700 0.00486200 1
O O16 1 0.99206900 0.23279600 0.26918300 1
O O17 1 0.00793100 0.76720400 0.73081700 1
O O18 1 0.71611900 0.75304200 0.00158000 1
O O19 1 0.49206900 0.76720400 0.23081700 1
|
# generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17272500
_cell_length_b 6.18182300
_cell_length_c 10.69845867
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.13055590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaSbO6
_chemical_formula_sum 'Ba4 La2 Sb2 O12'
_cell_volume 333.87555498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24953700 0.99481200 0.25056200 1.0
Ba Ba1 1 0.75046300 0.49481200 0.24943800 1.0
Ba Ba2 1 0.24953700 0.50518800 0.75056200 1.0
Ba Ba3 1 0.75046300 0.00518800 0.74943800 1.0
La La4 1 0.50000000 0.00000000 0.00000000 1.0
La La5 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.76720400 0.49206900 0.76918300 1.0
O O9 1 0.24695800 0.21611900 0.50158000 1.0
O O10 1 0.21174700 0.74479500 0.99513800 1.0
O O11 1 0.78825300 0.24479500 0.50486200 1.0
O O12 1 0.75304200 0.78388100 0.49842000 1.0
O O13 1 0.21174700 0.75520500 0.49513800 1.0
O O14 1 0.75304200 0.71611900 0.99842000 1.0
O O15 1 0.78825300 0.25520500 0.00486200 1.0
O O16 1 0.76720400 0.00793100 0.26918300 1.0
O O17 1 0.23279600 0.99206900 0.73081700 1.0
O O18 1 0.24695800 0.28388100 0.00158000 1.0
O O19 1 0.23279600 0.50793100 0.23081700 1.0
|
[
[
0.006327032027140833,
0.032071297724,
6.5573502947141895
],
[
3.080030054382861,
3.1229827977239997,
6.572941934747892
],
[
3.092684118437141,
3.0588402022759995,
2.1882938275131405
],
[
6.166387140792864,
6.149751702276,
2.2038854675468422
],
[
3.0863570864100014,
6.181823,
8.755455055296299
],
[
-1.892637437461372e-16,
3.0909115,
4.3748371741657825
],
[
6.172714172820004,
3.0909115,
0.011561413929466555
],
[
3.086357086410002,
0,
4.380617881130516
],
[
0.012215801348010305,
3.139939538213,
2.019596464097014
],
[
1.5717088281117755,
4.845813595063,
4.363956479032967
],
[
4.835648728559637,
1.5776321387150003,
0.05159802430120607
],
[
4.42342253067037,
4.668543638715,
4.340581270758776
],
[
4.601005344708229,
1.336009404937,
4.397279283228063
],
[
1.7492916421496347,
1.513279361285,
4.420654491502256
],
[
1.5146482582982261,
1.7549020950629999,
0.0166614020975488
],
[
1.337065444260368,
4.604190861285,
8.709637737959826
],
[
3.0985728877580128,
6.132794961787,
6.40021434522753
],
[
3.0741412850619914,
0.049028038213,
2.361021417033502
],
[
4.658065914521777,
4.426920904936999,
8.744574360163483
],
[
6.160498371471993,
3.0418834617869996,
6.741639298164019
]
] |
[
[
6.172714172820004,
0,
0.011561413929466366
],
[
-3.785274874922744e-16,
6.181823,
3.785274874922744e-16
],
[
0,
0,
8.749674348331565
]
] |
[
56,
56,
56,
56,
57,
57,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.024847
| 3.8494
| 0.007059
| 14
| 14
|
[
"Ba",
"La",
"O",
"Sb"
] |
mp-1185574
|
mp-1185574
|
Eu2Mn2O5
|
# generated using pymatgen
data_Eu2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96023600
_cell_length_b 3.96023600
_cell_length_c 7.66937200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Mn2O5
_chemical_formula_sum 'Eu2 Mn2 O5'
_cell_volume 120.28235936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.23823700 1
Mn Mn3 1 0.50000000 0.50000000 0.76176300 1
O O4 1 0.50000000 0.00000000 0.20522400 1
O O5 1 0.50000000 0.00000000 0.79477600 1
O O6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.20522400 1
O O8 1 0.00000000 0.50000000 0.79477600 1
|
# generated using pymatgen
data_Eu2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96023600
_cell_length_b 3.96023600
_cell_length_c 7.66937200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Mn2O5
_chemical_formula_sum 'Eu2 Mn2 O5'
_cell_volume 120.28235936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.23823700 1.0
Mn Mn3 1 0.50000000 0.50000000 0.76176300 1.0
O O4 1 0.50000000 0.00000000 0.20522400 1.0
O O5 1 0.50000000 0.00000000 0.79477600 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.20522400 1.0
O O8 1 0.00000000 0.50000000 0.79477600 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.834686
],
[
1.9801179999999998,
1.980118,
1.8271281771640002
],
[
1.9801179999999998,
1.980118,
5.842243822836
],
[
1.980118,
0,
1.573939199328
],
[
1.980118,
0,
6.095432800672
],
[
1.9801179999999998,
1.980118,
3.8346860000000005
],
[
-1.2124725853170293e-16,
1.980118,
1.573939199328
],
[
-1.2124725853170293e-16,
1.980118,
6.095432800672
]
] |
[
[
3.960236,
0,
2.4249451706340587e-16
],
[
-2.4249451706340587e-16,
3.960236,
2.4249451706340587e-16
],
[
0,
0,
7.669372
]
] |
[
63,
63,
25,
25,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.59104
| 0
| 0.057321
| 123
| 123
|
[
"Eu",
"Mn",
"O"
] |
mp-569558
|
mp-569558
|
AlAu2
|
# generated using pymatgen
data_AlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27803500
_cell_length_b 6.87025800
_cell_length_c 9.08277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAu2
_chemical_formula_sum 'Al4 Au8'
_cell_volume 204.55266445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.75000000 0.87043100 0.22045800 1
Al Al1 1 0.25000000 0.12956900 0.77954200 1
Al Al2 1 0.25000000 0.62956900 0.72045800 1
Al Al3 1 0.75000000 0.37043100 0.27954200 1
Au Au4 1 0.75000000 0.34979800 0.57710700 1
Au Au5 1 0.75000000 0.91357800 0.61586700 1
Au Au6 1 0.25000000 0.08642200 0.38413300 1
Au Au7 1 0.25000000 0.58642200 0.11586700 1
Au Au8 1 0.75000000 0.84979800 0.92289300 1
Au Au9 1 0.25000000 0.15020200 0.07710700 1
Au Au10 1 0.75000000 0.41357800 0.88413300 1
Au Au11 1 0.25000000 0.65020200 0.42289300 1
|
# generated using pymatgen
data_AlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27803500
_cell_length_b 6.87025800
_cell_length_c 9.08277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAu2
_chemical_formula_sum 'Al4 Au8'
_cell_volume 204.55266445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.75000000 0.37043100 0.72045800 1.0
Al Al1 1 0.25000000 0.62956900 0.27954200 1.0
Al Al2 1 0.25000000 0.12956900 0.22045800 1.0
Al Al3 1 0.75000000 0.87043100 0.77954200 1.0
Au Au4 1 0.75000000 0.84979800 0.07710700 1.0
Au Au5 1 0.75000000 0.41357800 0.11586700 1.0
Au Au6 1 0.25000000 0.58642200 0.88413300 1.0
Au Au7 1 0.25000000 0.08642200 0.61586700 1.0
Au Au8 1 0.75000000 0.34979800 0.42289300 1.0
Au Au9 1 0.25000000 0.65020200 0.57710700 1.0
Au Au10 1 0.75000000 0.91357800 0.38413300 1.0
Au Au11 1 0.25000000 0.15020200 0.92289300 1.0
|
[
[
2.45852625,
5.980085541197999,
2.0023701904920004
],
[
0.81950875,
0.8901724588019999,
7.080403809508
],
[
0.8195087499999998,
4.3253014588020005,
6.543757190492001
],
[
2.4585262500000002,
2.544956541198,
2.539016809508001
],
[
2.4585262500000002,
2.403202507884,
5.241732454818001
],
[
2.45852625,
6.276516563124,
5.5937807750580015
],
[
0.81950875,
0.593741436876,
3.4889932249420004
],
[
0.8195087499999998,
4.028870436876,
1.0523937750580004
],
[
2.45852625,
5.838331507884,
8.382428545182
],
[
0.8195087499999999,
1.031926492116,
0.7003454548180001
],
[
2.4585262500000002,
2.841387563124,
8.030380224942
],
[
0.8195087499999998,
4.467055492116,
3.8410415451820006
]
] |
[
[
3.278035,
0,
2.007217535121497e-16
],
[
-4.206819734508248e-16,
6.870258,
4.206819734508248e-16
],
[
0,
0,
9.082774
]
] |
[
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.316636
| 0
| 0
| 62
| 62
|
[
"Al",
"Au"
] |
mp-1070510
|
mp-1070510
|
Y2BiO2
|
# generated using pymatgen
data_Y2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35010778
_cell_length_b 7.35010778
_cell_length_c 7.35010778
_cell_angle_alpha 149.16574962
_cell_angle_beta 149.16574962
_cell_angle_gamma 44.16738813
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BiO2
_chemical_formula_sum 'Y2 Bi1 O2'
_cell_volume 104.01709395
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66882600 0.66882600 0.00000000 1
Y Y1 1 0.33117400 0.33117400 0.00000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Y2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90796800
_cell_length_b 3.90796800
_cell_length_c 13.62174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BiO2
_chemical_formula_sum 'Y4 Bi2 O4'
_cell_volume 208.03418809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.83117400 1.0
Y Y1 1 0.00000000 0.00000000 0.66882600 1.0
Y Y2 1 0.00000000 0.00000000 0.33117400 1.0
Y Y3 1 0.50000000 0.50000000 0.16882600 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.25000000 1.0
O O9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
2.3280801700424383,
2.512400786071759,
1.0920773745977435
],
[
1.1527656254894916,
1.2440333030213075,
4.180208643785907
],
[
0,
0,
0
],
[
2.753883267394404,
0.9391085222732666,
2.6361430092564477
],
[
0.7269625281375255,
2.8173255668198003,
2.636143009127202
]
] |
[
[
3.7673436370228437,
0,
-1.0389108806789293
],
[
-0.28649784149091384,
3.7564340890930663,
-1.0389108809374203
],
[
0,
0,
7.350107779999999
]
] |
[
39,
39,
83,
8,
8
] |
[
1,
1,
1
] | -2.933639
| 0
| 0
| 139
| 139
|
[
"Bi",
"O",
"Y"
] |
mp-10925
|
mp-10925
|
Pr2Se2O
|
# generated using pymatgen
data_Pr2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41069100
_cell_length_b 7.42272800
_cell_length_c 8.94898819
_cell_angle_alpha 80.26026864
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Se2O
_chemical_formula_sum 'Pr8 Se8 O4'
_cell_volume 485.16658943
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.05206600 0.74632500 0.14287900 1
Pr Pr1 1 0.55206600 0.75367500 0.85712100 1
Pr Pr2 1 0.94793400 0.25367500 0.85712100 1
Pr Pr3 1 0.44793400 0.24632500 0.14287900 1
Pr Pr4 1 0.14780400 0.67327000 0.57456400 1
Pr Pr5 1 0.64780400 0.82673000 0.42543600 1
Pr Pr6 1 0.85219600 0.32673000 0.42543600 1
Pr Pr7 1 0.35219600 0.17327000 0.57456400 1
Se Se8 1 0.72229600 0.97119700 0.07687100 1
Se Se9 1 0.62910700 0.43033200 0.67983700 1
Se Se10 1 0.37089300 0.56966800 0.32016300 1
Se Se11 1 0.87089300 0.93033200 0.67983700 1
Se Se12 1 0.22229600 0.52880300 0.92312900 1
Se Se13 1 0.27770400 0.02880300 0.92312900 1
Se Se14 1 0.77770400 0.47119700 0.07687100 1
Se Se15 1 0.12910700 0.06966800 0.32016300 1
O O16 1 0.08509100 0.35061400 0.61421200 1
O O17 1 0.41490900 0.85061400 0.61421200 1
O O18 1 0.91490900 0.64938600 0.38578800 1
O O19 1 0.58509100 0.14938600 0.38578800 1
|
# generated using pymatgen
data_Pr2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42272800
_cell_length_b 7.41069100
_cell_length_c 8.94898819
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.73973136
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Se2O
_chemical_formula_sum 'Pr8 Se8 O4'
_cell_volume 485.16658959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25367500 0.05206600 0.14287900 1.0
Pr Pr1 1 0.24632500 0.55206600 0.85712100 1.0
Pr Pr2 1 0.74632500 0.94793400 0.85712100 1.0
Pr Pr3 1 0.75367500 0.44793400 0.14287900 1.0
Pr Pr4 1 0.32673000 0.14780400 0.57456400 1.0
Pr Pr5 1 0.17327000 0.64780400 0.42543600 1.0
Pr Pr6 1 0.67327000 0.85219600 0.42543600 1.0
Pr Pr7 1 0.82673000 0.35219600 0.57456400 1.0
Se Se8 1 0.02880300 0.72229600 0.07687100 1.0
Se Se9 1 0.56966800 0.62910700 0.67983700 1.0
Se Se10 1 0.43033200 0.37089300 0.32016300 1.0
Se Se11 1 0.06966800 0.87089300 0.67983700 1.0
Se Se12 1 0.47119700 0.22229600 0.92312900 1.0
Se Se13 1 0.97119700 0.27770400 0.92312900 1.0
Se Se14 1 0.52880300 0.77770400 0.07687100 1.0
Se Se15 1 0.93033200 0.12910700 0.32016300 1.0
O O16 1 0.64938600 0.08509100 0.61421200 1.0
O O17 1 0.14938600 0.41490900 0.61421200 1.0
O O18 1 0.35061400 0.91490900 0.38578800 1.0
O O19 1 0.85061400 0.58509100 0.38578800 1.0
|
[
[
7.024845962393999,
1.8558202748663952,
0.9600766507751285
],
[
3.3195004623939997,
1.802049587883966,
7.361049446342478
],
[
0.38584503760599925,
5.459919450634326,
6.733187353460086
],
[
4.091190537606,
5.513690137616756,
0.3322145578927349
],
[
6.315361227435999,
2.39027164051285,
4.731483687184231
],
[
2.6100157274359987,
1.2675982222375108,
3.5896424099333752
],
[
1.095329772564,
4.9254680849878705,
2.961780317050982
],
[
4.800675272564,
6.048141503263211,
4.103621594301838
],
[
2.057978533463998,
0.21071525131359742,
0.651749047430907
],
[
2.7485734170629996,
4.167542817946545,
5.3685073986687755
],
[
4.662117582937,
3.1481969075541762,
2.324756605566438
],
[
0.9567720829369981,
0.5096729551961838,
5.996369491551168
],
[
5.7633240334639995,
3.447154611436763,
7.6693770496867
],
[
5.352712466536,
7.105024474187124,
7.041514956804305
],
[
1.6473669665360002,
3.8685851140639578,
0.023886954548513795
],
[
6.4539189170630005,
6.806066770304537,
1.696894512684045
],
[
6.780107892119,
4.750738957384011,
4.681126228059227
],
[
4.335928607881,
1.0928690946336508,
5.308988320941621
],
[
0.6305831078809992,
2.56500076811671,
3.0121377761759853
],
[
3.0747623921189993,
6.22287063086707,
2.3842756832935925
]
] |
[
[
7.410691,
0,
4.537739506310049e-16
],
[
-4.479598619114797e-16,
7.315739725500721,
-1.2557241857647863
],
[
0,
0,
8.94898819
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.756604
| 2.0738
| 0.00254
| 14
| 14
|
[
"O",
"Pr",
"Se"
] |
mp-12764
|
mp-12764
|
SmC2
|
# generated using pymatgen
data_SmC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16004073
_cell_length_b 4.16004073
_cell_length_c 4.16004073
_cell_angle_alpha 125.97860462
_cell_angle_beta 125.97860462
_cell_angle_gamma 79.92330787
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmC2
_chemical_formula_sum 'Sm1 C2'
_cell_volume 45.52628075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.60188800 0.60188800 0.00000000 1
C C2 1 0.39811200 0.39811200 0.00000000 1
|
# generated using pymatgen
data_SmC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77862200
_cell_length_b 3.77862200
_cell_length_c 6.37713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmC2
_chemical_formula_sum 'Sm2 C4'
_cell_volume 91.05256155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.50000000 0.50000000 0.89811200 1.0
C C3 1 0.00000000 0.00000000 0.60188800 1.0
C C4 1 0.00000000 0.00000000 0.39811200 1.0
C C5 1 0.50000000 0.50000000 0.10188800 1.0
|
[
[
0,
0,
0
],
[
1.4997019600781796,
1.9566235079511496,
-1.2180679704976323
],
[
0.991960874333172,
1.2941864566122738,
1.945934557975914
]
] |
[
[
3.366456503186502,
0,
-1.716087071375545
],
[
-0.8747936687751503,
3.250809964563423,
-1.7160870711461735
],
[
0,
0,
4.16004073
]
] |
[
62,
6,
6
] |
[
1,
1,
1
] | -0.150009
| 0
| 0.022324
| 139
| 139
|
[
"Sm",
"C"
] |
mp-20194
|
mp-20194
|
CeO2
|
# generated using pymatgen
data_CeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86607097
_cell_length_b 3.86607097
_cell_length_c 3.86607097
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeO2
_chemical_formula_sum 'Ce1 O2'
_cell_volume 40.85963370
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.75000000 0.75000000 0.75000000 1
O O2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46745000
_cell_length_b 5.46745000
_cell_length_c 5.46745000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeO2
_chemical_formula_sum 'Ce4 O8'
_cell_volume 163.43853470
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.75000000 0.25000000 0.25000000 1.0
O O5 1 0.75000000 0.25000000 0.75000000 1.0
O O6 1 0.75000000 0.75000000 0.75000000 1.0
O O7 1 0.75000000 0.75000000 0.25000000 1.0
O O8 1 0.25000000 0.25000000 0.75000000 1.0
O O9 1 0.25000000 0.25000000 0.25000000 1.0
O O10 1 0.25000000 0.75000000 0.25000000 1.0
O O11 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.1160385576178502,
0.7891584321572338,
1.933035485
],
[
3.3481156728535466,
2.367475296471702,
5.7991064549999995
]
] |
[
[
3.3481156728535466,
0,
1.9330354849999996
],
[
1.1160385576178486,
3.1566337286289365,
1.9330354850000002
],
[
0,
0,
3.8660709699999996
]
] |
[
58,
8,
8
] |
[
1,
1,
1
] | -3.928463
| 1.8797
| 0
| 225
| 225
|
[
"Ce",
"O"
] |
mp-1095197
|
mp-1095197
|
SmCdGa
|
# generated using pymatgen
data_SmCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39551264
_cell_length_b 7.39551264
_cell_length_c 4.45381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000569
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCdGa
_chemical_formula_sum 'Sm3 Cd3 Ga3'
_cell_volume 210.95981566
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.42178900 0.42178900 0.50000000 1
Sm Sm1 1 0.57821100 0.00000000 0.50000000 1
Sm Sm2 1 0.00000000 0.57821100 0.50000000 1
Cd Cd3 1 0.75203700 0.75203700 0.00000000 1
Cd Cd4 1 0.24796300 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.24796300 0.00000000 1
Ga Ga6 1 0.66666700 0.33333300 0.00000000 1
Ga Ga7 1 0.33333300 0.66666700 0.00000000 1
Ga Ga8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SmCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39551264
_cell_length_b 7.39551264
_cell_length_c 4.45381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCdGa
_chemical_formula_sum 'Sm3 Cd3 Ga3'
_cell_volume 210.95982800
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.42178900 0.42178900 0.50000000 1.0
Sm Sm1 1 0.57821100 0.00000000 0.50000000 1.0
Sm Sm2 1 0.00000000 0.57821100 0.50000000 1.0
Cd Cd3 1 0.75203700 0.75203700 0.00000000 1.0
Cd Cd4 1 0.24796300 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.24796300 0.00000000 1.0
Ga Ga6 1 0.66666667 0.33333333 0.00000000 1.0
Ga Ga7 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.2269095000000014,
3.703268831856507,
5.257429628225282
],
[
2.226909500000001,
2.7014326211710333,
1.5596732087336913
],
[
2.2269095000000028,
6.404701453027538,
0.5784110751330556
],
[
4.453819000000001,
1.5881289863970693,
6.478606047339717
],
[
4.453819000000002,
4.816572466630472,
2.780850047953977
],
[
2.452083950903319e-15,
6.404701453027539,
-1.863942183201665
],
[
4.453819000000001,
2.1349004843425146,
3.697756532015337
],
[
4.453819000000002,
4.2698009686850265,
4.240306765084335e-7
],
[
2.2269095,
0,
1.3635887955829165e-16
]
] |
[
[
4.453819,
0,
2.727177591165833e-16
],
[
2.452083950903319e-15,
6.404701453027539,
-3.697755683953985
],
[
0,
0,
7.39551264
]
] |
[
62,
62,
62,
48,
48,
48,
31,
31,
31
] |
[
1,
1,
1
] | -0.525429
| 0
| 0
| 189
| 189
|
[
"Cd",
"Ga",
"Sm"
] |
mp-865884
|
mp-865884
|
LuInRh2
|
# generated using pymatgen
data_LuInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64972489
_cell_length_b 4.64972489
_cell_length_c 4.64972489
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInRh2
_chemical_formula_sum 'Lu1 In1 Rh2'
_cell_volume 71.08316806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LuInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57570400
_cell_length_b 6.57570400
_cell_length_c 6.57570400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuInRh2
_chemical_formula_sum 'Lu4 In4 Rh8'
_cell_volume 284.33267233
_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 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.6845199168992027,
1.898242237469774,
4.64972489
],
[
4.0267798753488036,
2.8473633562046605,
6.974587335000001
],
[
1.342259958449601,
0.9491211187348864,
2.324862444999999
]
] |
[
[
4.026779875348804,
0,
2.3248624450000004
],
[
1.3422599584496007,
3.796484474939547,
2.3248624450000004
],
[
0,
0,
4.64972489
]
] |
[
71,
49,
45,
45
] |
[
1,
1,
1
] | -0.821428
| 0
| 0
| 225
| 225
|
[
"Lu",
"In",
"Rh"
] |
mp-20357
|
mp-20357
|
Ce2InPt2
|
# generated using pymatgen
data_Ce2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85567600
_cell_length_b 7.85567600
_cell_length_c 3.76358300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2InPt2
_chemical_formula_sum 'Ce4 In2 Pt4'
_cell_volume 232.25689959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.67251600 0.82748400 0.50000000 1
Ce Ce1 1 0.82748400 0.32748400 0.50000000 1
Ce Ce2 1 0.32748400 0.17251600 0.50000000 1
Ce Ce3 1 0.17251600 0.67251600 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Pt Pt6 1 0.63101700 0.13101700 0.00000000 1
Pt Pt7 1 0.86898300 0.63101700 0.00000000 1
Pt Pt8 1 0.13101700 0.36898300 0.00000000 1
Pt Pt9 1 0.36898300 0.86898300 0.00000000 1
|
# generated using pymatgen
data_Ce2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85567600
_cell_length_b 7.85567600
_cell_length_c 3.76358300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2InPt2
_chemical_formula_sum 'Ce4 In2 Pt4'
_cell_volume 232.25689959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.82748400 0.67251600 0.50000000 1.0
Ce Ce1 1 0.32748400 0.82748400 0.50000000 1.0
Ce Ce2 1 0.17251600 0.32748400 0.50000000 1.0
Ce Ce3 1 0.67251600 0.17251600 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt6 1 0.13101700 0.63101700 0.00000000 1.0
Pt Pt7 1 0.63101700 0.86898300 0.00000000 1.0
Pt Pt8 1 0.36898300 0.13101700 0.00000000 1.0
Pt Pt9 1 0.86898300 0.36898300 0.00000000 1.0
|
[
[
1.8817914999999998,
5.283067800816,
6.500446199184
],
[
1.8817915,
6.500446199184,
2.572608199184
],
[
1.8817914999999998,
2.5726081991839993,
1.3552298008160002
],
[
1.8817915,
1.355229800816,
5.283067800816
],
[
-2.405107117134671e-16,
3.927838,
3.9278380000000004
],
[
0,
0,
0
],
[
3.7635829999999997,
4.957065102492001,
1.0292271024920006
],
[
3.7635829999999997,
6.8264488975079995,
4.957065102492001
],
[
-6.302198383312662e-17,
1.029227102492,
2.898610897508
],
[
3.763583,
2.898610897508,
6.8264488975079995
]
] |
[
[
3.763583,
0,
2.3045299371376967e-16
],
[
-4.810214234269342e-16,
7.855676,
4.810214234269342e-16
],
[
0,
0,
7.855676
]
] |
[
58,
58,
58,
58,
49,
49,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.018738
| 0
| 0
| 127
| 127
|
[
"Ce",
"In",
"Pt"
] |
mp-559944
|
mp-559944
|
YbMn4(CuO4)3
|
# generated using pymatgen
data_YbMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38479481
_cell_length_b 6.38479481
_cell_length_c 6.38479481
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMn4(CuO4)3
_chemical_formula_sum 'Yb1 Mn4 Cu3 O12'
_cell_volume 200.36365378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.17080000 0.47792700 0.30712700 1
O O9 1 0.30712700 0.17080000 0.47792700 1
O O10 1 0.69287300 0.17080000 0.86367300 1
O O11 1 0.82920000 0.52207300 0.69287300 1
O O12 1 0.82920000 0.13632700 0.30712700 1
O O13 1 0.47792700 0.30712700 0.17080000 1
O O14 1 0.13632700 0.30712700 0.82920000 1
O O15 1 0.69287300 0.82920000 0.52207300 1
O O16 1 0.30712700 0.82920000 0.13632700 1
O O17 1 0.17080000 0.86367300 0.69287300 1
O O18 1 0.86367300 0.69287300 0.17080000 1
O O19 1 0.52207300 0.69287300 0.82920000 1
|
# generated using pymatgen
data_YbMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37252600
_cell_length_b 7.37252600
_cell_length_c 7.37252600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMn4(CuO4)3
_chemical_formula_sum 'Yb2 Mn8 Cu6 O24'
_cell_volume 400.72730837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.17080000 0.30712700 1.0
O O17 1 0.30712700 0.00000000 0.17080000 1.0
O O18 1 0.69287300 0.00000000 0.17080000 1.0
O O19 1 0.50000000 0.32920000 0.19287300 1.0
O O20 1 0.50000000 0.32920000 0.80712700 1.0
O O21 1 0.17080000 0.30712700 0.00000000 1.0
O O22 1 0.32920000 0.80712700 0.50000000 1.0
O O23 1 0.19287300 0.50000000 0.32920000 1.0
O O24 1 0.80712700 0.50000000 0.32920000 1.0
O O25 1 0.00000000 0.17080000 0.69287300 1.0
O O26 1 0.17080000 0.69287300 0.00000000 1.0
O O27 1 0.32920000 0.19287300 0.50000000 1.0
O O28 1 0.50000000 0.67080000 0.80712700 1.0
O O29 1 0.80712700 0.50000000 0.67080000 1.0
O O30 1 0.19287300 0.50000000 0.67080000 1.0
O O31 1 0.00000000 0.82920000 0.69287300 1.0
O O32 1 0.00000000 0.82920000 0.30712700 1.0
O O33 1 0.67080000 0.80712700 0.50000000 1.0
O O34 1 0.82920000 0.30712700 0.00000000 1.0
O O35 1 0.69287300 0.00000000 0.82920000 1.0
O O36 1 0.30712700 0.00000000 0.82920000 1.0
O O37 1 0.50000000 0.67080000 0.19287300 1.0
O O38 1 0.67080000 0.19287300 0.50000000 1.0
O O39 1 0.82920000 0.69287300 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.3322676295501878e-15,
5.213163132145631,
-3.1923974050000004
],
[
3.009821138340941,
5.213163132145631,
-1.0641324688051377
],
[
1.5049105691704705,
2.6065815660728155,
1.0641324680974313
],
[
4.514731707511413,
2.606581566072815,
3.192397404292295
],
[
-1.3322676295501878e-15,
5.213163132145631,
-4.440892098500626e-16
],
[
4.514731707511412,
2.606581566072815,
-7.077045616199484e-10
],
[
1.5049105691704705,
2.6065815660728155,
4.256529873097431
],
[
3.6567701527427743,
0.8904082629704735,
3.676249924718205
],
[
1.0572689007284368,
3.6120599788591403,
2.708544884542848
],
[
-0.10375756410202792,
1.6011031532864914,
4.350484257243684
],
[
-0.6469490144018332,
4.322754869175157,
-1.5479849885233412
],
[
1.6751039152590974,
4.322754869175157,
0.09395438363150624
],
[
4.5811674894980134,
0.7106948903160172,
-0.09395438461220602
],
[
-0.4103198863266065,
2.491511416256965,
0.5802799481062323
],
[
1.9525522376125037,
1.6011031532864914,
-0.5802799483479852
],
[
3.113578702442968,
3.6120599788591403,
-2.2222193210488213
],
[
1.334717223081844,
0.8904082629704742,
2.0343105525633574
],
[
3.4201410246675477,
2.7216517158886657,
1.5479849880886312
],
[
-1.571346351157072,
4.502468241829614,
2.2222193208070697
]
] |
[
[
6.019642276681885,
0,
-2.128264937610273
],
[
-3.0098211383409437,
5.213163132145631,
-2.1282649361948636
],
[
0,
0,
6.38479481
]
] |
[
70,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.777615
| 0
| 0
| 204
| 204
|
[
"Cu",
"Mn",
"O",
"Yb"
] |
mp-768221
|
mp-768221
|
YBiO3
|
# generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16586678
_cell_length_b 6.16586678
_cell_length_c 6.16586669
_cell_angle_alpha 58.51184125
_cell_angle_beta 58.51184125
_cell_angle_gamma 58.51183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y2 Bi2 O6'
_cell_volume 160.11286608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77654400 0.77654400 0.77654400 1
Y Y1 1 0.27654400 0.27654400 0.27654400 1
Bi Bi2 1 0.99023200 0.99023200 0.99023200 1
Bi Bi3 1 0.49023200 0.49023200 0.49023200 1
O O4 1 0.14786300 0.59067900 0.91627100 1
O O5 1 0.09067900 0.64786300 0.41627100 1
O O6 1 0.41627100 0.09067900 0.64786300 1
O O7 1 0.91627100 0.14786300 0.59067900 1
O O8 1 0.59067900 0.91627100 0.14786300 1
O O9 1 0.64786300 0.41627100 0.09067900 1
|
# generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02665835
_cell_length_b 6.02665835
_cell_length_c 15.27086697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y6 Bi6 O18'
_cell_volume 480.33858026
_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
Y Y0 1 0.00000000 0.00000000 0.22345600 1.0
Y Y1 1 0.66666667 0.33333333 0.05678933 1.0
Y Y2 1 0.66666667 0.33333333 0.55678933 1.0
Y Y3 1 0.33333333 0.66666667 0.39012267 1.0
Y Y4 1 0.33333333 0.66666667 0.89012267 1.0
Y Y5 1 0.00000000 0.00000000 0.72345600 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00976800 1.0
Bi Bi7 1 0.33333333 0.66666667 0.17643467 1.0
Bi Bi8 1 0.66666667 0.33333333 0.34310133 1.0
Bi Bi9 1 0.00000000 0.00000000 0.50976800 1.0
Bi Bi10 1 0.33333333 0.66666667 0.67643467 1.0
Bi Bi11 1 0.66666667 0.33333333 0.84310133 1.0
O O12 1 0.29425867 0.03133333 0.11506233 1.0
O O13 1 0.07040800 0.69800000 0.28172900 1.0
O O14 1 0.62759200 0.92959200 0.28172900 1.0
O O15 1 0.73707467 0.70574133 0.11506233 1.0
O O16 1 0.96866667 0.26292533 0.11506233 1.0
O O17 1 0.30200000 0.37240800 0.28172900 1.0
O O18 1 0.96092533 0.36466667 0.44839567 1.0
O O19 1 0.73707467 0.03133333 0.61506233 1.0
O O20 1 0.29425867 0.26292533 0.61506233 1.0
O O21 1 0.40374133 0.03907467 0.44839567 1.0
O O22 1 0.63533333 0.59625867 0.44839567 1.0
O O23 1 0.96866667 0.70574133 0.61506233 1.0
O O24 1 0.62759200 0.69800000 0.78172900 1.0
O O25 1 0.40374133 0.36466667 0.94839567 1.0
O O26 1 0.96092533 0.59625867 0.94839567 1.0
O O27 1 0.07040800 0.37240800 0.78172900 1.0
O O28 1 0.30200000 0.92959200 0.78172900 1.0
O O29 1 0.63533333 0.03907467 0.94839567 1.0
|
[
[
5.483934511752215,
3.8351579669029463,
8.707704727181506
],
[
1.9529468846813636,
1.3657821382937847,
2.6794746533808294
],
[
6.992993879859247,
4.890509931030616,
6.013738698191265
],
[
3.4620062527883957,
2.421134102421454,
6.151375314390586
],
[
3.372500983787236,
0.7302586362912732,
4.303602361802941
],
[
3.5700080855838596,
0.4478410615249005,
7.38653570680294
],
[
1.2277551109500604,
2.055859091101929,
6.704428546786533
],
[
2.4304466012368304,
4.525234919711091,
5.262567414326609
],
[
5.883300871207927,
2.9172168901340627,
6.566791930587211
],
[
3.3574976326272226,
3.199634464900435,
8.34550075932661
]
] |
[
[
5.257931368297626,
0,
2.9452967288006766
],
[
1.8040438858440775,
4.938751657218325,
2.9452967288006766
],
[
0,
0,
6.16586669
]
] |
[
39,
39,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.773301
| 3.1467
| 0.033022
| 161
| 161
|
[
"Bi",
"O",
"Y"
] |
mp-1207011
|
mp-1207011
|
ScInNi4
|
# generated using pymatgen
data_ScInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88277880
_cell_length_b 4.88277880
_cell_length_c 4.88277880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInNi4
_chemical_formula_sum 'Sc1 In1 Ni4'
_cell_volume 82.31635905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62530000 0.62530000 0.62530000 1
Ni Ni3 1 0.62530000 0.62530000 0.12409900 1
Ni Ni4 1 0.62530000 0.12409900 0.62530000 1
Ni Ni5 1 0.12409900 0.62530000 0.62530000 1
|
# generated using pymatgen
data_ScInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90529200
_cell_length_b 6.90529200
_cell_length_c 6.90529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInNi4
_chemical_formula_sum 'Sc4 In4 Ni16'
_cell_volume 329.26543636
_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 0.25000000 1.0
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc2 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc3 1 0.25000000 0.75000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.62530000 0.87470000 0.12530000 1.0
Ni Ni9 1 0.62530000 0.12530000 0.87470000 1.0
Ni Ni10 1 0.87470000 0.87470000 0.37470000 1.0
Ni Ni11 1 0.87470000 0.12530000 0.62530000 1.0
Ni Ni12 1 0.62530000 0.37470000 0.62530000 1.0
Ni Ni13 1 0.62530000 0.62530000 0.37470000 1.0
Ni Ni14 1 0.87470000 0.37470000 0.87470000 1.0
Ni Ni15 1 0.87470000 0.62530000 0.12530000 1.0
Ni Ni16 1 0.12530000 0.87470000 0.62530000 1.0
Ni Ni17 1 0.12530000 0.12530000 0.37470000 1.0
Ni Ni18 1 0.37470000 0.87470000 0.87470000 1.0
Ni Ni19 1 0.37470000 0.12530000 0.12530000 1.0
Ni Ni20 1 0.12530000 0.37470000 0.12530000 1.0
Ni Ni21 1 0.12530000 0.62530000 0.87470000 1.0
Ni Ni22 1 0.37470000 0.37470000 0.37470000 1.0
Ni Ni23 1 0.37470000 0.62530000 0.62530000 1.0
|
[
[
4.228610481860096,
2.9900791467197885,
7.324168199999998
],
[
0,
0,
0
],
[
4.231993370245584,
1.4938435417012066,
4.882778799999999
],
[
2.819070835499742,
3.492017752921346,
4.882778799999998
],
[
2.1126095681268215,
1.4938435417012066,
3.6591519913305994
],
[
2.1126095681268215,
1.4938435417012066,
6.106405608669399
]
] |
[
[
4.2286104818600965,
0,
2.4413893999999994
],
[
1.409536827286698,
3.986772195626385,
2.4413893999999994
],
[
0,
0,
4.8827788
]
] |
[
21,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.4087
| 0
| 0
| 216
| 216
|
[
"In",
"Ni",
"Sc"
] |
mp-1025079
|
mp-1025079
|
EuAsPd
|
# generated using pymatgen
data_EuAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32475415
_cell_length_b 4.32475415
_cell_length_c 8.46581700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000226
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAsPd
_chemical_formula_sum 'Eu2 As2 Pd2'
_cell_volume 137.12680144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.33333300 0.66666700 0.25000000 1
As As3 1 0.66666700 0.33333300 0.75000000 1
Pd Pd4 1 0.33333300 0.66666700 0.75000000 1
Pd Pd5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_EuAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32475415
_cell_length_b 4.32475415
_cell_length_c 8.46581700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAsPd
_chemical_formula_sum 'Eu2 As2 Pd2'
_cell_volume 137.12680469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.33333333 0.66666667 0.25000000 1.0
As As3 1 0.66666667 0.33333333 0.75000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.75000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
4.2329085
],
[
0,
0,
0
],
[
2.162377001133441,
1.2484490005563513,
6.349362750000001
],
[
4.500983660276603e-16,
2.4968980011127027,
2.1164542500000003
],
[
2.162377001133441,
1.2484490005563513,
2.1164542500000008
],
[
4.500983660276603e-16,
2.4968980011127027,
6.34936275
]
] |
[
[
4.324754002266881,
0,
1.2251031011300898e-15
],
[
-2.1623770011334402,
3.7453470016690544,
2.6481481634483664e-16
],
[
0,
0,
8.465817
]
] |
[
63,
63,
33,
33,
46,
46
] |
[
1,
1,
1
] | -1.021438
| 0
| 0
| 194
| 194
|
[
"As",
"Eu",
"Pd"
] |
mp-1106196
|
mp-1106196
|
Lu4Ga12Ni
|
# generated using pymatgen
data_Lu4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38432495
_cell_length_b 7.38432495
_cell_length_c 7.38432495
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Ga12Ni
_chemical_formula_sum 'Lu4 Ga12 Ni1'
_cell_volume 309.96346646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.00000000 0.50000000 0.00000000 1
Lu Lu2 1 0.50000000 0.00000000 0.00000000 1
Lu Lu3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.71138800 0.71138800 0.00000000 1
Ga Ga11 1 0.28861200 0.00000000 0.28861200 1
Ga Ga12 1 0.00000000 0.28861200 0.28861200 1
Ga Ga13 1 0.28861200 0.28861200 0.00000000 1
Ga Ga14 1 0.71138800 0.00000000 0.71138800 1
Ga Ga15 1 0.00000000 0.71138800 0.71138800 1
Ni Ni16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52668400
_cell_length_b 8.52668400
_cell_length_c 8.52668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Ga12Ni
_chemical_formula_sum 'Lu8 Ga24 Ni2'
_cell_volume 619.92693200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu2 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu3 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu4 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu5 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu6 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.28861200 1.0
Ga Ga15 1 0.28861200 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.28861200 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.71138800 1.0
Ga Ga18 1 0.71138800 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.71138800 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.78861200 1.0
Ga Ga27 1 0.78861200 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.78861200 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.21138800 1.0
Ga Ga30 1 0.21138800 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.21138800 0.50000000 1.0
Ni Ni32 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.740502082547616,
3.014638036983614,
1.2307208247271677
],
[
-1.7405020825476165,
3.014638036983613,
-1.2307208247271684
],
[
-3.481004165095233,
6.029276073967226,
1.2307208255456628
],
[
3.4810041650952326,
6.590688944747094e-16,
6.153604124454335
],
[
0.8702510412738079,
4.52195705547542,
-1.2307208251364172
],
[
4.351255206369041,
1.5073190184918073,
1.2307208243179195
],
[
-7.729381945809595e-16,
3.0146380369836145,
3.692162474999999
],
[
-0.870251041273809,
4.521957055475421,
1.230720825136415
],
[
2.6107531238214245,
1.5073190184918073,
3.6921624745907518
],
[
3.481004165095233,
3.014638036983614,
-1.2307208255456645
],
[
-2.476344590998768,
4.289154647707397,
3.5020801054085777
],
[
2.4763445909987674,
4.289154647707398,
3.882244844591421
],
[
4.952689181997536,
4.06052347318909e-16,
3.5020801042440426
],
[
-1.0046595740964652,
1.7401214262598295,
1.420803195137084
],
[
1.0046595740964648,
1.7401214262598297,
5.963521754862914
],
[
2.0093191481929296,
1.2892588520352714e-15,
1.4208031946646291
],
[
0,
0,
0
]
] |
[
[
6.962008330190466,
0,
-2.4614416510913273
],
[
-3.481004165095233,
6.029276073967226,
-2.4614416494543367
],
[
0,
0,
7.38432495
]
] |
[
71,
71,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.521563
| 0
| 0
| 229
| 229
|
[
"Ga",
"Lu",
"Ni"
] |
mp-862750
|
mp-862750
|
SrNiSn2
|
# generated using pymatgen
data_SrNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72663588
_cell_length_b 9.72663588
_cell_length_c 4.59327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.34495767
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiSn2
_chemical_formula_sum 'Sr2 Ni2 Sn4'
_cell_volume 201.69869697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39049100 0.60950900 0.75000000 1
Sr Sr1 1 0.60950900 0.39049100 0.25000000 1
Ni Ni2 1 0.81858200 0.18141800 0.25000000 1
Ni Ni3 1 0.18141800 0.81858200 0.75000000 1
Sn Sn4 1 0.95282200 0.04717800 0.25000000 1
Sn Sn5 1 0.75058900 0.24941100 0.75000000 1
Sn Sn6 1 0.24941100 0.75058900 0.25000000 1
Sn Sn7 1 0.04717800 0.95282200 0.75000000 1
|
# generated using pymatgen
data_SrNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64933000
_cell_length_b 18.88950801
_cell_length_c 4.59327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiSn2
_chemical_formula_sum 'Sr4 Ni4 Sn8'
_cell_volume 403.39739415
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.10950900 0.25000000 1.0
Sr Sr1 1 0.00000000 0.39049100 0.75000000 1.0
Sr Sr2 1 0.00000000 0.60950900 0.25000000 1.0
Sr Sr3 1 0.50000000 0.89049100 0.75000000 1.0
Ni Ni4 1 0.00000000 0.18141800 0.75000000 1.0
Ni Ni5 1 0.50000000 0.31858200 0.25000000 1.0
Ni Ni6 1 0.50000000 0.68141800 0.75000000 1.0
Ni Ni7 1 0.00000000 0.81858200 0.25000000 1.0
Sn Sn8 1 0.00000000 0.04717800 0.75000000 1.0
Sn Sn9 1 0.00000000 0.24941100 0.25000000 1.0
Sn Sn10 1 0.50000000 0.25058900 0.75000000 1.0
Sn Sn11 1 0.50000000 0.45282200 0.25000000 1.0
Sn Sn12 1 0.50000000 0.54717800 0.75000000 1.0
Sn Sn13 1 0.50000000 0.74941100 0.25000000 1.0
Sn Sn14 1 0.00000000 0.75058900 0.75000000 1.0
Sn Sn15 1 0.00000000 0.95282200 0.25000000 1.0
|
[
[
1.1483177500000008,
2.7516835533770383,
1.4530283945886475
],
[
3.44495325,
1.7629069668237105,
7.16241808119059
],
[
3.4449532499999997,
0.8190279829937798,
3.3275838968207574
],
[
1.148317750000001,
3.695562537206969,
5.287862578958481
],
[
3.4449532499999997,
0.21298935156203214,
0.8653427613809538
],
[
1.1483177500000006,
1.1259885362337891,
4.574717102437256
],
[
3.44495325,
3.38860198396696,
4.040729373341983
],
[
1.148317750000001,
4.301601168638718,
7.750103714398286
]
] |
[
[
4.593271,
0,
2.812567313883181e-16
],
[
7.260015269550252e-16,
4.514590520200748,
-1.1111894042207617
],
[
0,
0,
9.72663588
]
] |
[
38,
38,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.481724
| 0
| 0
| 63
| 63
|
[
"Sr",
"Ni",
"Sn"
] |
mp-1181730
|
mp-1181730
|
GdMn4(CuO4)3
|
# generated using pymatgen
data_GdMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43284709
_cell_length_b 6.43284709
_cell_length_c 6.43284709
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMn4(CuO4)3
_chemical_formula_sum 'Gd1 Mn4 Cu3 O12'
_cell_volume 204.92162653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.16707400 0.86254400 0.69547000 1
O O9 1 0.30453000 0.16707400 0.47160300 1
O O10 1 0.69547000 0.83292600 0.52839700 1
O O11 1 0.47160300 0.30453000 0.16707400 1
O O12 1 0.86254400 0.69547000 0.16707400 1
O O13 1 0.16707400 0.47160300 0.30453000 1
O O14 1 0.13745600 0.30453000 0.83292600 1
O O15 1 0.52839700 0.69547000 0.83292600 1
O O16 1 0.69547000 0.16707400 0.86254400 1
O O17 1 0.30453000 0.83292600 0.13745600 1
O O18 1 0.83292600 0.52839700 0.69547000 1
O O19 1 0.83292600 0.13745600 0.30453000 1
|
# generated using pymatgen
data_GdMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42801200
_cell_length_b 7.42801200
_cell_length_c 7.42801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMn4(CuO4)3
_chemical_formula_sum 'Gd2 Mn8 Cu6 O24'
_cell_volume 409.84325282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.16707400 0.69547000 1.0
O O17 1 0.30453000 0.00000000 0.16707400 1.0
O O18 1 0.19547000 0.50000000 0.33292600 1.0
O O19 1 0.16707400 0.30453000 0.00000000 1.0
O O20 1 0.16707400 0.69547000 0.00000000 1.0
O O21 1 0.00000000 0.16707400 0.30453000 1.0
O O22 1 0.33292600 0.80453000 0.50000000 1.0
O O23 1 0.33292600 0.19547000 0.50000000 1.0
O O24 1 0.69547000 0.00000000 0.16707400 1.0
O O25 1 0.80453000 0.50000000 0.33292600 1.0
O O26 1 0.50000000 0.33292600 0.19547000 1.0
O O27 1 0.50000000 0.33292600 0.80453000 1.0
O O28 1 0.50000000 0.66707400 0.19547000 1.0
O O29 1 0.80453000 0.50000000 0.66707400 1.0
O O30 1 0.69547000 0.00000000 0.83292600 1.0
O O31 1 0.66707400 0.80453000 0.50000000 1.0
O O32 1 0.66707400 0.19547000 0.50000000 1.0
O O33 1 0.50000000 0.66707400 0.80453000 1.0
O O34 1 0.83292600 0.30453000 0.00000000 1.0
O O35 1 0.83292600 0.69547000 0.00000000 1.0
O O36 1 0.19547000 0.50000000 0.66707400 1.0
O O37 1 0.30453000 0.00000000 0.83292600 1.0
O O38 1 0.00000000 0.83292600 0.69547000 1.0
O O39 1 0.00000000 0.83292600 0.30453000 1.0
|
[
[
0,
0,
0
],
[
3.032473200371653,
6.430942235289521e-16,
-1.0721411821420206
],
[
8.201028163224065e-17,
1.420459744985841e-16,
3.216423545
],
[
1.5162366001858265,
2.6261988272351626,
1.07214118142899
],
[
4.54870980055748,
2.6261988272351626,
3.2164235442869673
],
[
3.032473200371653,
6.823469097600799e-16,
2.1442823628579797
],
[
4.5487098005574795,
2.626198827235163,
-7.130322128760575e-10
],
[
1.516236600185827,
2.626198827235163,
-2.1442823635710098
],
[
1.340310699939465,
0.8775390857229757,
2.0225042791448065
],
[
1.0957023141778865,
3.652890249152132,
2.7337734605126345
],
[
1.9367708861937654,
1.599507405318195,
-0.5894910976546546
],
[
4.634819909555234,
0.7219735719928736,
-0.12178451755204706
],
[
3.44930483660194,
2.7753459110315024,
1.5547934097239444
],
[
3.711343878319254,
0.877533833325321,
3.699077917298566
],
[
-0.41683163623028596,
2.4770517434388233,
0.5894889531340339
],
[
-1.6023467091835806,
4.530424082477452,
2.266066880410026
],
[
-0.0898157912486072,
1.5995126577158485,
4.4103428106591736
],
[
3.1222889916202603,
3.6528849967544783,
-2.2660604478011943
],
[
-0.6788706779476015,
4.374863821145006,
-1.554795554440587
],
[
1.6921625004321872,
4.37485856874735,
0.12177808371317222
]
] |
[
[
6.064946400743307,
0,
-2.144282364284042
],
[
-3.032473200371654,
5.252397654470325,
-2.1442823628579792
],
[
0,
0,
6.43284709
]
] |
[
64,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.840411
| 0
| 0.035116
| 204
| 204
|
[
"Cu",
"Gd",
"Mn",
"O"
] |
mp-1208299
|
mp-1208299
|
TbSBr
|
# generated using pymatgen
data_TbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91813200
_cell_length_b 6.79986400
_cell_length_c 6.81797386
_cell_angle_alpha 80.75081406
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSBr
_chemical_formula_sum 'Tb4 S4 Br4'
_cell_volume 316.56358948
_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 0.96468400 0.78985900 0.31991500 1
Tb Tb1 1 0.03531600 0.21014100 0.68008500 1
Tb Tb2 1 0.46468400 0.71014100 0.68008500 1
Tb Tb3 1 0.53531600 0.28985900 0.31991500 1
S S4 1 0.73977400 0.99212300 0.55407500 1
S S5 1 0.26022600 0.00787700 0.44592500 1
S S6 1 0.23977400 0.50787700 0.44592500 1
S S7 1 0.76022600 0.49212300 0.55407500 1
Br Br8 1 0.61610000 0.71220300 0.08430500 1
Br Br9 1 0.38390000 0.28779700 0.91569500 1
Br Br10 1 0.11610000 0.78779700 0.91569500 1
Br Br11 1 0.88390000 0.21220300 0.08430500 1
|
# generated using pymatgen
data_TbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79986400
_cell_length_b 6.91813200
_cell_length_c 6.81797386
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.24918594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSBr
_chemical_formula_sum 'Tb4 S4 Br4'
_cell_volume 316.56358937
_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 0.21014100 0.96468400 0.31991500 1.0
Tb Tb1 1 0.78985900 0.03531600 0.68008500 1.0
Tb Tb2 1 0.28985900 0.46468400 0.68008500 1.0
Tb Tb3 1 0.71014100 0.53531600 0.31991500 1.0
S S4 1 0.00787700 0.73977400 0.55407500 1.0
S S5 1 0.99212300 0.26022600 0.44592500 1.0
S S6 1 0.49212300 0.23977400 0.44592500 1.0
S S7 1 0.50787700 0.76022600 0.55407500 1.0
Br Br8 1 0.28779700 0.61610000 0.08430500 1.0
Br Br9 1 0.71220300 0.38390000 0.91569500 1.0
Br Br10 1 0.21220300 0.11610000 0.91569500 1.0
Br Br11 1 0.78779700 0.88390000 0.08430500 1.0
|
[
[
1.0783536074571651,
2.1528139260873274,
0.24432074971200032
],
[
4.6256673924745835,
4.576517071481801,
6.673811250288001
],
[
1.225735392474583,
4.576517071481801,
3.7033867497120005
],
[
4.478285607457165,
2.1528139260873274,
3.2147452502880003
],
[
-0.5536166815348155,
3.7285540724781145,
1.8002778178319991
],
[
6.257637681466565,
3.0007769250910137,
5.117854182168
],
[
2.8577056814665647,
3.0007769250910132,
5.259343817832001
],
[
2.846315318465184,
3.7285540724781145,
1.6587881821680008
],
[
1.864595415487245,
0.5673162497500651,
2.6558708747999993
],
[
3.839425584444503,
6.162014747819063,
4.2622611252
],
[
0.43949358444450304,
6.162014747819063,
6.114936874800001
],
[
5.264527415487246,
0.5673162497500653,
0.8031951252000002
]
] |
[
[
6.7998639999999995,
0,
4.1637158411186584e-16
],
[
-1.09584300006825,
6.729330997569128,
4.1748049321596625e-16
],
[
0,
0,
6.918132
]
] |
[
65,
65,
65,
65,
16,
16,
16,
16,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.337629
| 2.945
| 0
| 14
| 14
|
[
"Br",
"S",
"Tb"
] |
mp-1222921
|
mp-1222921
|
LaAlCu4
|
# generated using pymatgen
data_LaAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33373165
_cell_length_b 5.33373165
_cell_length_c 4.02130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999561
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlCu4
_chemical_formula_sum 'La1 Al1 Cu4'
_cell_volume 99.07394299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.83223700 0.16776300 0.50000000 1
Cu Cu4 1 0.83223700 0.66447500 0.50000000 1
Cu Cu5 1 0.33552500 0.16776300 0.50000000 1
|
# generated using pymatgen
data_LaAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33373165
_cell_length_b 5.33373165
_cell_length_c 4.02130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlCu4
_chemical_formula_sum 'La1 Al1 Cu4'
_cell_volume 99.07393876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu3 1 0.83223700 0.16776300 0.50000000 1.0
Cu Cu4 1 0.83223700 0.66447400 0.50000000 1.0
Cu Cu5 1 0.33552600 0.16776300 0.50000000 1.0
|
[
[
4.021300000000001,
3.079431540136144,
-2.359458972891791e-7
],
[
0,
0,
0
],
[
5.894907602526824e-16,
1.539715770068072,
2.6668657070270516
],
[
2.0106500000000005,
0.7749220102017902,
1.342204174823938
],
[
2.0106500000000005,
0.7749220102017907,
3.991532690158738
],
[
2.0106500000000014,
3.0693079089479456,
2.6668682566956003
]
] |
[
[
4.0213,
0,
2.462336086705626e-16
],
[
1.768472280758047e-15,
4.619147310204215,
-2.6668661789188457
],
[
0,
0,
5.33373165
]
] |
[
57,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.213989
| 0
| 0.066203
| 187
| 187
|
[
"Al",
"Cu",
"La"
] |
mp-776954
|
mp-776954
|
Li2MnPHO5
|
# generated using pymatgen
data_Li2MnPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45215253
_cell_length_b 5.59535932
_cell_length_c 7.73140989
_cell_angle_alpha 108.70786363
_cell_angle_beta 108.76218460
_cell_angle_gamma 93.90913891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnPHO5
_chemical_formula_sum 'Li4 Mn2 P2 H2 O10'
_cell_volume 207.63162200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20866800 0.57555800 0.21101300 1
Li Li1 1 0.79115300 0.42464300 0.78884200 1
Li Li2 1 0.48266600 0.12493600 0.83236700 1
Li Li3 1 0.51802500 0.87490800 0.16764500 1
Mn Mn4 1 0.99959300 0.99997300 0.50052600 1
Mn Mn5 1 0.00008600 0.00033500 0.99968300 1
P P6 1 0.66537700 0.37700500 0.22817700 1
P P7 1 0.33462800 0.62288200 0.77177500 1
H H8 1 0.67036000 0.91608000 0.63510400 1
H H9 1 0.32930300 0.08398800 0.36511000 1
O O10 1 0.86197600 0.35650500 0.11735000 1
O O11 1 0.13824000 0.64361000 0.88282200 1
O O12 1 0.38218800 0.24707800 0.06997800 1
O O13 1 0.61790300 0.75280000 0.92975000 1
O O14 1 0.27027100 0.77280700 0.63088100 1
O O15 1 0.72972400 0.22694200 0.36892400 1
O O16 1 0.65524200 0.66345000 0.32871900 1
O O17 1 0.34483900 0.33648000 0.67122000 1
O O18 1 0.81547200 0.06115800 0.72350500 1
O O19 1 0.18429100 0.93885900 0.27660400 1
|
# generated using pymatgen
data_Li2MnPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45215253
_cell_length_b 5.59535932
_cell_length_c 7.73140989
_cell_angle_alpha 108.70786363
_cell_angle_beta 108.76218460
_cell_angle_gamma 93.90913891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnPHO5
_chemical_formula_sum 'Li4 Mn2 P2 H2 O10'
_cell_volume 207.63162172
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20866800 0.57555800 0.21101300 1.0
Li Li1 1 0.79133200 0.42444200 0.78898700 1.0
Li Li2 1 0.48266600 0.12493600 0.83236700 1.0
Li Li3 1 0.51733400 0.87506400 0.16763300 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.66537700 0.37700500 0.22817700 1.0
P P7 1 0.33462300 0.62299500 0.77182300 1.0
H H8 1 0.67036000 0.91608000 0.63510400 1.0
H H9 1 0.32964000 0.08392000 0.36489600 1.0
O O10 1 0.86197600 0.35650500 0.11735000 1.0
O O11 1 0.13802400 0.64349500 0.88265000 1.0
O O12 1 0.38218800 0.24707800 0.06997800 1.0
O O13 1 0.61781200 0.75292200 0.93002200 1.0
O O14 1 0.27027100 0.77280700 0.63088100 1.0
O O15 1 0.72972900 0.22719300 0.36911900 1.0
O O16 1 0.65524200 0.66345000 0.32871900 1.0
O O17 1 0.34475800 0.33655000 0.67128100 1.0
O O18 1 0.81547200 0.06115800 0.72350500 1.0
O O19 1 0.18452800 0.93884200 0.27649500 1.0
|
[
[
0.4944807660654959,
2.9941208261847216,
0.23256252836318458
],
[
3.654323413145108,
2.209043137257338,
3.9493723239122156
],
[
2.3652336361643562,
0.6499318566334139,
5.364731346103613
],
[
1.7884233247666805,
4.551374950562103,
-1.182467626824089
],
[
4.147857994767476,
5.201977880461074,
0.3222266973428863
],
[
0.00010478090511089205,
0.0017427096431148238,
7.728207005254166
],
[
3.0532466419587525,
1.961224623888072,
-0.07929882324487154
],
[
1.0968253511510753,
3.2403058743959634,
4.262224480553896
],
[
2.5331560426974393,
4.765556566760083,
2.0906192921390514
],
[
1.614967134720817,
0.4369155149430681,
2.094606902010552
],
[
4.0889324489492,
1.8545811979661202,
-1.2441198701679859
],
[
0.06199796721406732,
3.3481353832989007,
5.427967235414545
],
[
1.7228533920377183,
1.2853289946314161,
-0.5726136431130663
],
[
2.427671682981516,
3.9161546845875805,
4.753672804057128
],
[
0.6127870417626932,
4.020233466169068,
3.016707655576545
],
[
3.537373052403145,
1.1805791397843712,
1.16534668560084
],
[
2.7108989676346815,
3.4513454111179995,
0.20173078090250393
],
[
1.4395218328858648,
1.750408778254555,
3.980883920919117
],
[
4.147898285993086,
0.31815115329437726,
4.053914999475528
],
[
0.0007927725428194954,
4.8840556203735535,
0.1304155614330117
]
] |
[
[
5.162434687569407,
0,
-1.7536348841664733
],
[
-1.0125029194629163,
5.202118337656191,
-1.7946722706419438
],
[
0,
0,
7.73140989
]
] |
[
3,
3,
3,
3,
25,
25,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.356036
| 3.2658
| 0.057336
| 2
| 2
|
[
"H",
"Li",
"Mn",
"O",
"P"
] |
mp-1222057
|
mp-1222057
|
MgFe4CoO8
|
# generated using pymatgen
data_MgFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04748214
_cell_length_b 6.04748214
_cell_length_c 6.04748303
_cell_angle_alpha 59.80435623
_cell_angle_beta 59.80435623
_cell_angle_gamma 59.80435629
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe4CoO8
_chemical_formula_sum 'Mg1 Fe4 Co1 O8'
_cell_volume 155.69540018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00068500 0.00068500 0.00068500 1
Fe Fe1 1 0.62319900 0.62319900 0.62319900 1
Fe Fe2 1 0.49353900 0.00149200 0.00149200 1
Fe Fe3 1 0.00149200 0.00149200 0.49353900 1
Fe Fe4 1 0.00149200 0.49353900 0.00149200 1
Co Co5 1 0.37709500 0.37709500 0.37709500 1
O O6 1 0.23032200 0.75400300 0.75400300 1
O O7 1 0.75400300 0.75400300 0.23032200 1
O O8 1 0.75400300 0.23032200 0.75400300 1
O O9 1 0.75709400 0.75709400 0.75709400 1
O O10 1 0.78054100 0.24291600 0.24291600 1
O O11 1 0.24291600 0.24291600 0.78054100 1
O O12 1 0.24291600 0.78054100 0.24291600 1
O O13 1 0.24070400 0.24070400 0.24070400 1
|
# generated using pymatgen
data_MgFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02959022
_cell_length_b 6.02959022
_cell_length_c 14.83511096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe4CoO8
_chemical_formula_sum 'Mg3 Fe12 Co3 O24'
_cell_volume 467.08618920
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.33264833 1.0
Mg Mg1 1 0.33333333 0.66666667 0.66598167 1.0
Mg Mg2 1 0.00000000 0.00000000 0.99931500 1.0
Fe Fe3 1 0.33333333 0.66666667 0.04346767 1.0
Fe Fe4 1 0.83068233 0.66136467 0.16782567 1.0
Fe Fe5 1 0.33863533 0.16931767 0.16782567 1.0
Fe Fe6 1 0.83068233 0.16931767 0.16782567 1.0
Fe Fe7 1 0.00000000 0.00000000 0.37680100 1.0
Fe Fe8 1 0.49734900 0.99469800 0.50115900 1.0
Fe Fe9 1 0.00530200 0.50265100 0.50115900 1.0
Fe Fe10 1 0.49734900 0.50265100 0.50115900 1.0
Fe Fe11 1 0.66666667 0.33333333 0.71013433 1.0
Fe Fe12 1 0.16401567 0.32803133 0.83449233 1.0
Fe Fe13 1 0.67196867 0.83598433 0.83449233 1.0
Fe Fe14 1 0.16401567 0.83598433 0.83449233 1.0
Co Co15 1 0.33333333 0.66666667 0.28957167 1.0
Co Co16 1 0.00000000 0.00000000 0.62290500 1.0
Co Co17 1 0.66666667 0.33333333 0.95623833 1.0
O O18 1 0.15877300 0.31754600 0.08722400 1.0
O O19 1 0.68245400 0.84122700 0.08722400 1.0
O O20 1 0.15877300 0.84122700 0.08722400 1.0
O O21 1 0.00000000 0.00000000 0.24290600 1.0
O O22 1 0.51254167 0.02508333 0.24454233 1.0
O O23 1 0.97491667 0.48745833 0.24454233 1.0
O O24 1 0.51254167 0.48745833 0.24454233 1.0
O O25 1 0.66666667 0.33333333 0.09262933 1.0
O O26 1 0.82543967 0.65087933 0.42055733 1.0
O O27 1 0.34912067 0.17456033 0.42055733 1.0
O O28 1 0.82543967 0.17456033 0.42055733 1.0
O O29 1 0.66666667 0.33333333 0.57623933 1.0
O O30 1 0.17920833 0.35841667 0.57787567 1.0
O O31 1 0.64158333 0.82079167 0.57787567 1.0
O O32 1 0.17920833 0.82079167 0.57787567 1.0
O O33 1 0.33333333 0.66666667 0.42596267 1.0
O O34 1 0.49210633 0.98421267 0.75389067 1.0
O O35 1 0.01578733 0.50789367 0.75389067 1.0
O O36 1 0.49210633 0.50789367 0.75389067 1.0
O O37 1 0.33333333 0.66666667 0.90957267 1.0
O O38 1 0.84587500 0.69175000 0.91120900 1.0
O O39 1 0.30825000 0.15412500 0.91120900 1.0
O O40 1 0.84587500 0.15412500 0.91120900 1.0
O O41 1 0.00000000 0.00000000 0.75929600 1.0
|
[
[
0.004778610010491302,
0.0033740074195589323,
6.039173502881553
],
[
4.347481722522875,
3.0696029924988424,
4.535128117387924
],
[
0.8710749232499017,
2.4309551063382426,
4.5327705559230935
],
[
0.010408300927960619,
0.0073489329488787255,
3.053738148324855
],
[
2.582297473981515,
0.0073489329488786205,
4.532770555923094
],
[
2.6306422509579823,
1.8574033983628844,
7.520541054553424
],
[
4.343980574896977,
1.1344644334126315,
4.541216152044094
],
[
5.259979976263465,
3.71388571732802,
6.11533644999013
],
[
2.5227424887188645,
3.71388571732802,
4.541216152044095
],
[
5.281543017931244,
3.7291106179613873,
8.958371536403238
],
[
2.6349893738103622,
3.844600182875838,
7.512981956188172
],
[
1.694599750815336,
1.1964969143497484,
5.8969477193469695
],
[
4.504721378755182,
1.1964969143497484,
7.512981956188172
],
[
1.679168677321604,
1.1856015794416255,
3.1275758540602165
]
] |
[
[
5.226917699027845,
0,
3.005876283359596
],
[
1.7491553089886556,
4.925558276728369,
3.0058762833595956
],
[
0,
0,
6.04748303
]
] |
[
12,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.806242
| 1.4677
| 0.040836
| 160
| 160
|
[
"Co",
"Fe",
"Mg",
"O"
] |
mp-545522
|
mp-545522
|
CoBiO3
|
# generated using pymatgen
data_CoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87235500
_cell_length_b 5.30444213
_cell_length_c 5.30444213
_cell_angle_alpha 90.00067213
_cell_angle_beta 89.99997257
_cell_angle_gamma 90.00003823
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBiO3
_chemical_formula_sum 'Co2 Bi2 O6'
_cell_volume 137.09397057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57160200 0.00000000 0.50000000 1
Co Co1 1 0.57160200 0.50000000 0.00000000 1
Bi Bi2 1 0.99437500 0.00000000 0.00000000 1
Bi Bi3 1 0.99437500 0.50000000 0.50000000 1
O O4 1 0.21135100 0.49999900 0.00000100 1
O O5 1 0.21135200 0.00000100 0.49999900 1
O O6 1 0.72558400 0.25000000 0.75000000 1
O O7 1 0.72558400 0.75000000 0.25000000 1
O O8 1 0.72558700 0.25000000 0.25000000 1
O O9 1 0.72558700 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CoBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75080700
_cell_length_b 3.75080700
_cell_length_c 4.87235500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBiO3
_chemical_formula_sum 'Co1 Bi1 O3'
_cell_volume 68.54698531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.42839800 1.0
Bi Bi1 1 0.00000000 0.00000000 0.00562500 1.0
O O2 1 0.50000000 0.50000000 0.78864850 1.0
O O3 1 0.00000000 0.50000000 0.27441600 1.0
O O4 1 0.50000000 0.00000000 0.27441600 1.0
|
[
[
2.0873071372897605,
0,
2.65222206428538
],
[
2.0873089069411863,
2.6522210648169198,
5.304474242176409
],
[
0.027406996874996814,
0,
5.30444214312093
],
[
0.02740876652642248,
2.6522210648169198,
2.6522521910119585
],
[
3.8425796680424456,
2.65221576037479,
5.304469777997071
],
[
3.8425730260430986,
0.000005304442129633839,
2.652228209112422
],
[
1.3370530545055594,
1.3261105324084599,
1.3261267290509695
],
[
1.337054824156985,
3.9783315972253797,
3.9783789069419977
],
[
1.3370384374405597,
1.3261105324084599,
3.9783477940439718
],
[
1.3370402070919853,
3.9783315972253797,
1.326157841935
]
] |
[
[
4.872354999999441,
0,
0.0000023326098168782376
],
[
0.0000035393028513338953,
5.3044421296338395,
0.00006222578205645205
],
[
0,
0,
5.30444213
]
] |
[
27,
27,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.463932
| 0
| 0
| 99
| 99
|
[
"Bi",
"Co",
"O"
] |
mp-1071618
|
mp-1071618
|
NdCuSn
|
# generated using pymatgen
data_NdCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58001669
_cell_length_b 4.58001669
_cell_length_c 7.83281600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000994
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuSn
_chemical_formula_sum 'Nd2 Cu2 Sn2'
_cell_volume 142.29270444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Sn Sn4 1 0.33333300 0.66666700 0.75000000 1
Sn Sn5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_NdCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58001669
_cell_length_b 4.58001669
_cell_length_c 7.83281600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCuSn
_chemical_formula_sum 'Nd2 Cu2 Sn2'
_cell_volume 142.29271882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Sn Sn4 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
3.916408
],
[
0,
0,
0
],
[
2.29000800094216,
1.3221370006461952,
5.874612000000001
],
[
6.446689107769941e-16,
2.644274001292391,
1.9582039999999998
],
[
2.29000800094216,
1.3221370006461952,
1.958204
],
[
6.446689107769941e-16,
2.644274001292391,
5.874612000000001
]
] |
[
[
4.580016001884318,
0,
1.2974129405262893e-15
],
[
-2.290008000942158,
3.966411001938586,
2.8044513897249776e-16
],
[
0,
0,
7.832816
]
] |
[
60,
60,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.572656
| 0
| 0.014708
| 194
| 194
|
[
"Cu",
"Nd",
"Sn"
] |
mp-1206788
|
mp-1206788
|
Tb2CdNi2
|
# generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35556902
_cell_length_b 7.35556902
_cell_length_c 3.69040700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.53788438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CdNi2
_chemical_formula_sum 'Tb2 Cd1 Ni2'
_cell_volume 101.22500877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63751400 0.36248600 0.50000000 1
Tb Tb1 1 0.36248600 0.63751400 0.50000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.79871600 0.20128400 0.00000000 1
Ni Ni4 1 0.20128400 0.79871600 0.00000000 1
|
# generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86479600
_cell_length_b 14.19439799
_cell_length_c 3.69040700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CdNi2
_chemical_formula_sum 'Tb4 Cd2 Ni4'
_cell_volume 202.45001726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36248600 0.50000000 1.0
Tb Tb1 1 0.50000000 0.13751400 0.50000000 1.0
Tb Tb2 1 0.50000000 0.86248600 0.50000000 1.0
Tb Tb3 1 0.00000000 0.63751400 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.20128400 0.00000000 1.0
Ni Ni7 1 0.50000000 0.29871600 0.00000000 1.0
Ni Ni8 1 0.50000000 0.70128400 0.00000000 1.0
Ni Ni9 1 0.00000000 0.79871600 0.00000000 1.0
|
[
[
1.8452035000000002,
1.3517255410745908,
4.96453896114169
],
[
1.8452035000000004,
2.3773165214453167,
1.3757008532455415
],
[
0,
0,
0
],
[
1.2070512364580265e-16,
0.7505965025122565,
2.756747185420799
],
[
4.789705765877118e-16,
2.9784455600076516,
3.5834926289664315
]
] |
[
[
3.690407,
0,
2.259722560050493e-16
],
[
5.996757002335145e-16,
3.7290420625199086,
-1.0153292056127694
],
[
0,
0,
7.35556902
]
] |
[
65,
65,
48,
28,
28
] |
[
1,
1,
1
] | -0.429218
| 0
| 0
| 65
| 65
|
[
"Cd",
"Ni",
"Tb"
] |
mp-29127
|
mp-29127
|
Bi(TeBr2)2
|
# generated using pymatgen
data_Bi(TeBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51445900
_cell_length_b 8.04406023
_cell_length_c 9.36347189
_cell_angle_alpha 91.57138379
_cell_angle_beta 102.75868788
_cell_angle_gamma 94.76176305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi(TeBr2)2
_chemical_formula_sum 'Bi2 Te4 Br8'
_cell_volume 549.50135638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.28746100 0.08481300 0.61283600 1
Bi Bi1 1 0.71253900 0.91518700 0.38716400 1
Te Te2 1 0.88406900 0.54728200 0.80192300 1
Te Te3 1 0.11593100 0.45271800 0.19807700 1
Te Te4 1 0.78179700 0.35886900 0.01151900 1
Te Te5 1 0.21820300 0.64113100 0.98848100 1
Br Br6 1 0.54230900 0.58926200 0.31117600 1
Br Br7 1 0.45769100 0.41073800 0.68882400 1
Br Br8 1 0.79104200 0.92944800 0.11861600 1
Br Br9 1 0.20895800 0.07055200 0.88138400 1
Br Br10 1 0.61794400 0.93381600 0.69729500 1
Br Br11 1 0.38205600 0.06618400 0.30270500 1
Br Br12 1 0.05295800 0.75679400 0.54026200 1
Br Br13 1 0.94704200 0.24320600 0.45973800 1
|
# generated using pymatgen
data_Bi(TeBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51445900
_cell_length_b 8.04406023
_cell_length_c 9.36347189
_cell_angle_alpha 91.57138379
_cell_angle_beta 102.75868788
_cell_angle_gamma 94.76176305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi(TeBr2)2
_chemical_formula_sum 'Bi2 Te4 Br8'
_cell_volume 549.50135635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.28746100 0.08481300 0.61283600 1.0
Bi Bi1 1 0.71253900 0.91518700 0.38716400 1.0
Te Te2 1 0.88406900 0.54728200 0.80192300 1.0
Te Te3 1 0.11593100 0.45271800 0.19807700 1.0
Te Te4 1 0.78179700 0.35886900 0.01151900 1.0
Te Te5 1 0.21820300 0.64113100 0.98848100 1.0
Br Br6 1 0.54230900 0.58926200 0.31117600 1.0
Br Br7 1 0.45769100 0.41073800 0.68882400 1.0
Br Br8 1 0.79104200 0.92944800 0.11861600 1.0
Br Br9 1 0.20895800 0.07055200 0.88138400 1.0
Br Br10 1 0.61794400 0.93381600 0.69729500 1.0
Br Br11 1 0.38205600 0.06618400 0.30270500 1.0
Br Br12 1 0.05295800 0.75679400 0.54026200 1.0
Br Br13 1 0.94704200 0.24320600 0.45973800 1.0
|
[
[
2.04447336079573,
0.6791323233267785,
5.242512931044929
],
[
4.549830817100174,
7.328276014154251,
2.2408385139135567
],
[
6.077228394728542,
4.382310449753294,
5.920918201633362
],
[
0.5170757831673627,
3.625097887727737,
1.5624332433251236
],
[
5.466096115020732,
2.8736106226634797,
-1.2687221453683255
],
[
1.128208062875173,
5.13379771481755,
8.75207359032681
],
[
3.541658166400672,
4.718461451760746,
1.8837242549281012
],
[
3.052646011495233,
3.288946885720283,
5.599627190030383
],
[
5.1146965599623,
7.442469664455069,
-0.40712726118959636
],
[
1.4796076179336042,
0.5649386730259617,
7.89047870614808
],
[
3.8428666612946847,
7.477446024073185,
5.2976156317045024
],
[
2.75143751660122,
0.5299623134078445,
2.185735813253982
],
[
-0.1678267216020269,
6.059958585355618,
4.803903349009453
],
[
6.762130899497931,
1.9474497521254113,
2.6794480959490308
]
] |
[
[
7.328918324167249,
0,
-1.6595331453051876
],
[
-0.7346141462713448,
8.00740833748103,
-0.22058729973632737
],
[
0,
0,
9.36347189
]
] |
[
83,
83,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.790181
| 1.1
| 0.027898
| 2
| 2
|
[
"Bi",
"Br",
"Te"
] |
mp-19718
|
mp-19718
|
CeInAu
|
# generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73969879
_cell_length_b 7.73969879
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000677
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAu
_chemical_formula_sum 'Ce3 In3 Au3'
_cell_volume 223.58356083
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.58742800 0.00000000 1
Ce Ce1 1 0.41257200 0.41257200 0.00000000 1
Ce Ce2 1 0.58742800 0.00000000 0.00000000 1
In In3 1 0.75060300 0.75060300 0.50000000 1
In In4 1 0.00000000 0.24939700 0.50000000 1
In In5 1 0.24939700 0.00000000 0.50000000 1
Au Au6 1 0.66666700 0.33333300 0.50000000 1
Au Au7 1 0.33333300 0.66666700 0.50000000 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73969879
_cell_length_b 7.73969879
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAu
_chemical_formula_sum 'Ce3 In3 Au3'
_cell_volume 223.58357598
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.58742800 0.00000000 1.0
Ce Ce1 1 0.41257200 0.41257200 0.00000000 1.0
Ce Ce2 1 0.58742800 0.00000000 0.00000000 1.0
In In3 1 0.75060300 0.75060300 0.50000000 1.0
In In4 1 0.00000000 0.24939700 0.50000000 1.0
In In5 1 0.24939700 0.00000000 0.50000000 1.0
Au Au6 1 0.66666667 0.33333333 0.50000000 1.0
Au Au7 1 0.33333333 0.66666667 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.30984,
7.235919488809678e-17,
4.546515780812119
],
[
4.309840000000002,
3.9373978962847094,
5.466441364832128
],
[
1.0587437416529066e-15,
2.765377416238203,
1.5965918313476004
],
[
2.1549200000000006,
1.6716520546172764,
6.7745701579555755
],
[
2.15492,
8.091436479231108e-17,
1.93025765912963
],
[
2.154920000000002,
5.031123257905635,
2.904721159906644
],
[
2.154920000000001,
2.234258437507638,
3.869849658997283
],
[
2.154920000000002,
4.468516875015275,
5.279945670355669e-7
],
[
0,
0,
0
]
] |
[
[
4.30984,
0,
2.6390158804186147e-16
],
[
2.566203575746552e-15,
6.7027753125229115,
-3.8698486030081485
],
[
0,
0,
7.739698789999999
]
] |
[
58,
58,
58,
49,
49,
49,
79,
79,
79
] |
[
1,
1,
1
] | -0.614013
| 0
| 0
| 189
| 189
|
[
"Au",
"Ce",
"In"
] |
mp-1113867
|
mp-1113867
|
Rb2AlAgCl6
|
# generated using pymatgen
data_Rb2AlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23891941
_cell_length_b 7.23891941
_cell_length_c 7.23891941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlAgCl6
_chemical_formula_sum 'Rb2 Al1 Ag1 Cl6'
_cell_volume 268.22930632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.76963500 0.23036500 0.23036500 1
Cl Cl5 1 0.23036500 0.23036500 0.76963500 1
Cl Cl6 1 0.23036500 0.76963500 0.76963500 1
Cl Cl7 1 0.23036500 0.76963500 0.23036500 1
Cl Cl8 1 0.76963500 0.23036500 0.76963500 1
Cl Cl9 1 0.76963500 0.76963500 0.23036500 1
|
# generated using pymatgen
data_Rb2AlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23737801
_cell_length_b 10.23737801
_cell_length_c 10.23737801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlAgCl6
_chemical_formula_sum 'Rb8 Al4 Ag4 Cl24'
_cell_volume 1072.91722736
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23036500 0.00000000 1.0
Cl Cl17 1 0.73036500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76963500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73036500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26963500 1.0
Cl Cl21 1 0.76963500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73036500 0.50000000 1.0
Cl Cl23 1 0.73036500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26963500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23036500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76963500 1.0
Cl Cl27 1 0.76963500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23036500 0.50000000 1.0
Cl Cl29 1 0.23036500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76963500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23036500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76963500 1.0
Cl Cl33 1 0.26963500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73036500 0.00000000 1.0
Cl Cl35 1 0.23036500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26963500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73036500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26963500 1.0
Cl Cl39 1 0.26963500 0.50000000 0.00000000 1.0
|
[
[
2.0896960350027536,
1.4776382369690886,
3.6194597050000015
],
[
6.269088105008261,
4.432914710907264,
10.858379115
],
[
0,
0,
0
],
[
4.179392070005507,
2.955276473938176,
7.23891941
],
[
3.052481689209572,
4.548968418038816,
5.2870533748846515
],
[
1.9255713084136368,
1.361584529837536,
7.23891941
],
[
5.30630245080144,
1.361584529837536,
9.19078544511535
],
[
3.052481689209572,
4.548968418038816,
9.19078544511535
],
[
5.30630245080144,
1.361584529837536,
5.2870533748846515
],
[
6.433212831597375,
4.548968418038816,
7.238919410000002
]
] |
[
[
6.26908810500826,
0,
3.619459705000001
],
[
2.0896960350027536,
5.910552947876352,
3.6194597050000006
],
[
0,
0,
7.238919409999999
]
] |
[
37,
37,
13,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.861726
| 2.4798
| 0.05251
| 225
| 225
|
[
"Ag",
"Al",
"Cl",
"Rb"
] |
mp-865180
|
mp-865180
|
ThAu3
|
# generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53431990
_cell_length_b 6.53431990
_cell_length_c 4.80858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999898
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAu3
_chemical_formula_sum 'Th2 Au6'
_cell_volume 177.80690719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Th Th1 1 0.66666700 0.33333300 0.25000000 1
Au Au2 1 0.15667700 0.31335400 0.25000000 1
Au Au3 1 0.68664600 0.84332300 0.25000000 1
Au Au4 1 0.15667700 0.84332300 0.25000000 1
Au Au5 1 0.84332300 0.68664600 0.75000000 1
Au Au6 1 0.31335400 0.15667700 0.75000000 1
Au Au7 1 0.84332300 0.15667700 0.75000000 1
|
# generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53431990
_cell_length_b 6.53431990
_cell_length_c 4.80858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAu3
_chemical_formula_sum 'Th2 Au6'
_cell_volume 177.80690541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Th Th1 1 0.66666667 0.33333333 0.25000000 1.0
Au Au2 1 0.15667700 0.31335400 0.25000000 1.0
Au Au3 1 0.68664600 0.84332300 0.25000000 1.0
Au Au4 1 0.15667700 0.84332300 0.25000000 1.0
Au Au5 1 0.84332300 0.68664600 0.75000000 1.0
Au Au6 1 0.31335400 0.15667700 0.75000000 1.0
Au Au7 1 0.84332300 0.15667700 0.75000000 1.0
|
[
[
1.2021460000000015,
3.7725913920115635,
-6.716102375961283e-8
],
[
3.6064380000000007,
1.8862956960057817,
3.2671599164194887
],
[
3.6064380000000016,
4.77226963572805,
-1.7314935764992032
],
[
3.6064380000000007,
1.7732349045785865,
-3.156776247713855e-8
],
[
3.6064380000000016,
4.77226963572805,
1.7314934065838965
],
[
1.2021460000000004,
0.8866174522892939,
4.998653425757668
],
[
1.2021460000000015,
3.8856521834387574,
3.267159880826228
],
[
1.2021460000000004,
0.8866174522892932,
1.5356664426745688
]
] |
[
[
4.808584,
0,
2.944408502015588e-16
],
[
2.166543797594508e-15,
5.6588870880173445,
-3.2671600507415355
],
[
0,
0,
6.5343199
]
] |
[
90,
90,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.631646
| 0
| 0.018829
| 194
| 194
|
[
"Au",
"Th"
] |
mp-753604
|
mp-753604
|
LiVF6
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39858200
_cell_length_b 5.23445200
_cell_length_c 9.14148253
_cell_angle_alpha 55.51678851
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li2 V2 F12'
_cell_volume 212.93581042
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.01945700 0.14442000 0.76776800 1
F F5 1 0.27740300 0.76853500 0.04524300 1
F F6 1 0.30988100 0.32293000 0.45785500 1
F F7 1 0.80988100 0.67707000 0.04214500 1
F F8 1 0.77740300 0.23146500 0.45475700 1
F F9 1 0.51945700 0.85558000 0.73223200 1
F F10 1 0.48054300 0.14442000 0.26776800 1
F F11 1 0.22259700 0.76853500 0.54524300 1
F F12 1 0.19011900 0.32293000 0.95785500 1
F F13 1 0.69011900 0.67707000 0.54214500 1
F F14 1 0.72259700 0.23146500 0.95475700 1
F F15 1 0.98054300 0.85558000 0.23223200 1
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23445200
_cell_length_b 5.39858200
_cell_length_c 9.14148253
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.48321149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li2 V2 F12'
_cell_volume 212.93581048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.00000000 0.50000000 0.50000000 1.0
F F4 1 0.85558000 0.98054300 0.76776800 1.0
F F5 1 0.23146500 0.72259700 0.04524300 1.0
F F6 1 0.67707000 0.69011900 0.45785500 1.0
F F7 1 0.32293000 0.19011900 0.04214500 1.0
F F8 1 0.76853500 0.22259700 0.45475700 1.0
F F9 1 0.14442000 0.48054300 0.73223200 1.0
F F10 1 0.85558000 0.51945700 0.26776800 1.0
F F11 1 0.23146500 0.77740300 0.54524300 1.0
F F12 1 0.67707000 0.80988100 0.95785500 1.0
F F13 1 0.32293000 0.30988100 0.54214500 1.0
F F14 1 0.76853500 0.27740300 0.95475700 1.0
F F15 1 0.14442000 0.01945700 0.23223200 1.0
|
[
[
-6.545793327250011e-49,
1.0690091758386903e-32,
3.767740969707775
],
[
2.6171461381123415,
2.699291,
0.020445704674946847
],
[
0,
0,
0
],
[
2.6171461381123415,
2.699291,
3.7881866743827217
],
[
4.774658602864841,
0.105040209974,
1.7872806946664124
],
[
4.25955189996157,
1.497582842546,
7.227830659348509
],
[
4.086856894892089,
1.6729179887420005,
4.117251255093699
],
[
3.7645815194449352,
4.372208988742,
7.247308768054465
],
[
3.591886514375455,
4.196873842546,
4.136729363799655
],
[
3.0767798114721834,
2.804331209974,
2.0417973890662036
],
[
2.1575124647524997,
2.594250790026,
5.53457595969924
],
[
1.6424057618492292,
1.201708157454,
3.439643984965788
],
[
1.469710756779748,
1.0263730112580003,
0.3290645807109773
],
[
1.1474353813325933,
3.7256640112580004,
3.4591220936717435
],
[
0.9747403762631122,
3.900999157454001,
0.3485426894169349
],
[
0.45963367335984157,
5.2935417900260004,
5.789092654099031
]
] |
[
[
5.234292276224683,
0,
0.040891409349893354
],
[
-3.305678083117258e-16,
5.398582,
3.305678083117258e-16
],
[
0,
0,
7.53548193941555
]
] |
[
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.966257
| 3.1853
| 0.004227
| 14
| 14
|
[
"F",
"Li",
"V"
] |
mp-1102152
|
mp-1102152
|
DyNiP
|
# generated using pymatgen
data_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201242
_cell_length_b 3.90201242
_cell_length_c 15.41366500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000708
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiP
_chemical_formula_sum 'Dy4 Ni4 P4'
_cell_volume 203.24216420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Dy Dy2 1 0.00000000 0.00000000 0.25000000 1
Dy Dy3 1 0.00000000 0.00000000 0.75000000 1
Ni Ni4 1 0.33333300 0.66666700 0.37198700 1
Ni Ni5 1 0.66666700 0.33333300 0.62801300 1
Ni Ni6 1 0.66666700 0.33333300 0.87198700 1
Ni Ni7 1 0.33333300 0.66666700 0.12801300 1
P P8 1 0.33333300 0.66666700 0.87692900 1
P P9 1 0.66666700 0.33333300 0.12307100 1
P P10 1 0.66666700 0.33333300 0.37692900 1
P P11 1 0.33333300 0.66666700 0.62307100 1
|
# generated using pymatgen
data_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201242
_cell_length_b 3.90201242
_cell_length_c 15.41366500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiP
_chemical_formula_sum 'Dy4 Ni4 P4'
_cell_volume 203.24217896
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy2 1 0.00000000 0.00000000 0.25000000 1.0
Dy Dy3 1 0.00000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.37198700 1.0
Ni Ni5 1 0.66666667 0.33333333 0.62801300 1.0
Ni Ni6 1 0.66666667 0.33333333 0.87198700 1.0
Ni Ni7 1 0.33333333 0.66666667 0.12801300 1.0
P P8 1 0.33333333 0.66666667 0.87692900 1.0
P P9 1 0.66666667 0.33333333 0.12307100 1.0
P P10 1 0.66666667 0.33333333 0.37692900 1.0
P P11 1 0.33333333 0.66666667 0.62307100 1.0
|
[
[
0,
0,
7.7068325
],
[
0,
0,
0
],
[
0,
0,
11.56024875
],
[
0,
0,
3.85341625
],
[
1.9510060012147015,
1.1264140007148784,
9.679981997645
],
[
5.217303625263995e-16,
2.2528280014297573,
5.733683002355
],
[
5.217303625263995e-16,
2.2528280014297573,
1.9731494976450012
],
[
1.9510060012147015,
1.1264140007148784,
13.440515502355002
],
[
1.9510060012147015,
1.1264140007148784,
1.8969751652150015
],
[
5.217303625263995e-16,
2.2528280014297573,
13.516689834785
],
[
5.217303625263995e-16,
2.2528280014297573,
9.603807665215
],
[
1.9510060012147015,
1.1264140007148784,
5.809857334785
]
] |
[
[
3.9020120024294016,
0,
1.105350038942653e-15
],
[
-1.9510060012147001,
3.379242002144635,
2.389293510193109e-16
],
[
0,
0,
15.413665
]
] |
[
66,
66,
66,
66,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.218181
| 0
| 0
| 194
| 194
|
[
"Dy",
"Ni",
"P"
] |
mp-1186069
|
mp-1186069
|
Na(MoSe)3
|
# generated using pymatgen
data_Na(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82391651
_cell_length_b 8.82391651
_cell_length_c 4.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(MoSe)3
_chemical_formula_sum 'Na2 Mo6 Se6'
_cell_volume 305.17971442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333300 0.66666700 0.25000000 1
Na Na1 1 0.66666700 0.33333300 0.75000000 1
Mo Mo2 1 0.14813700 0.19109000 0.25000000 1
Mo Mo3 1 0.85186300 0.80891000 0.75000000 1
Mo Mo4 1 0.80891000 0.95704700 0.25000000 1
Mo Mo5 1 0.04295300 0.85186300 0.25000000 1
Mo Mo6 1 0.95704700 0.14813700 0.75000000 1
Mo Mo7 1 0.19109000 0.04295300 0.75000000 1
Se Se8 1 0.91518300 0.29509500 0.25000000 1
Se Se9 1 0.08481700 0.70490500 0.75000000 1
Se Se10 1 0.70490500 0.62008800 0.25000000 1
Se Se11 1 0.37991200 0.08481700 0.25000000 1
Se Se12 1 0.62008800 0.91518300 0.75000000 1
Se Se13 1 0.29509500 0.37991200 0.75000000 1
|
# generated using pymatgen
data_Na(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82391651
_cell_length_b 8.82391651
_cell_length_c 4.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(MoSe)3
_chemical_formula_sum 'Na2 Mo6 Se6'
_cell_volume 305.17972641
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.25000000 1.0
Na Na1 1 0.66666667 0.33333333 0.75000000 1.0
Mo Mo2 1 0.14813700 0.19109000 0.25000000 1.0
Mo Mo3 1 0.85186300 0.80891000 0.75000000 1.0
Mo Mo4 1 0.80891000 0.95704700 0.25000000 1.0
Mo Mo5 1 0.04295300 0.85186300 0.25000000 1.0
Mo Mo6 1 0.95704700 0.14813700 0.75000000 1.0
Mo Mo7 1 0.19109000 0.04295300 0.75000000 1.0
Se Se8 1 0.91518300 0.29509500 0.25000000 1.0
Se Se9 1 0.08481700 0.70490500 0.75000000 1.0
Se Se10 1 0.70490500 0.62008800 0.25000000 1.0
Se Se11 1 0.37991200 0.08481700 0.25000000 1.0
Se Se12 1 0.62008800 0.91518300 0.75000000 1.0
Se Se13 1 0.29509500 0.37991200 0.75000000 1.0
|
[
[
3.3944040000000015,
5.094490377793858,
3.3699024610900043e-7
],
[
1.1314680000000008,
2.547245188896929,
4.411958423495124
],
[
3.3944040000000024,
6.509711785047914,
-3.3793698785207518
],
[
1.1314680000000004,
1.1320237816428727,
7.791328639006121
],
[
3.394404,
1.4602592494389421,
0.46406751368711935
],
[
3.3944040000000024,
7.313500098894717,
2.9153033758043714
],
[
1.1314680000000001,
0.3282354677960703,
1.4966553846809985
],
[
1.1314680000000024,
6.181476317251844,
3.94789124679825
],
[
3.394404,
0.6481490855600127,
2.978102748706538
],
[
1.1314680000000026,
6.993586481130774,
1.433856011778832
],
[
3.3944040000000006,
2.255037957052618,
6.773551711278311
],
[
3.3944040000000015,
4.738548524078156,
3.4842208105005223
],
[
1.131468000000001,
2.9031870426126303,
0.9277379499848479
],
[
1.131468000000002,
5.386697609638169,
-2.3615929507929403
]
] |
[
[
4.525872,
0,
2.771297329075315e-16
],
[
2.925690959610914e-15,
7.6417355666907865,
-4.411957749514631
],
[
0,
0,
8.82391651
]
] |
[
11,
11,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.831157
| 0.438
| 0
| 176
| 176
|
[
"Mo",
"Na",
"Se"
] |
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