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-1078420
|
mp-1078420
|
ZnCu2GeTe4
|
# generated using pymatgen
data_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47136653
_cell_length_b 7.47136653
_cell_length_c 7.47136653
_cell_angle_alpha 131.61042915
_cell_angle_beta 131.61042915
_cell_angle_gamma 70.84501200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2GeTe4
_chemical_formula_sum 'Zn1 Cu2 Ge1 Te4'
_cell_volume 228.34592382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.12291100 0.11319800 0.48873200 1
Te Te5 1 0.62446600 0.63417900 0.51126800 1
Te Te6 1 0.36582100 0.87708900 0.99028700 1
Te Te7 1 0.88680200 0.37553400 0.00971300 1
|
# generated using pymatgen
data_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12413000
_cell_length_b 6.12413000
_cell_length_c 12.17683599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2GeTe4
_chemical_formula_sum 'Zn2 Cu4 Ge2 Te8'
_cell_volume 456.69184702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
Te Te8 1 0.73950950 0.74922250 0.37368850 1.0
Te Te9 1 0.26049050 0.25077750 0.37368850 1.0
Te Te10 1 0.75077750 0.23950950 0.12631150 1.0
Te Te11 1 0.24922250 0.76049050 0.12631150 1.0
Te Te12 1 0.23950950 0.24922250 0.87368850 1.0
Te Te13 1 0.76049050 0.75077750 0.87368850 1.0
Te Te14 1 0.25077750 0.73950950 0.62631150 1.0
Te Te15 1 0.74922250 0.26049050 0.62631150 1.0
|
[
[
3.907696634029757,
1.3677887671883056,
1.2257697115452073
],
[
0,
0,
0
],
[
0.5507486660333125,
4.103366301564918,
1.2257697120834776
],
[
2.2292226500315353,
2.7355775343766116,
-2.5099135531856573
],
[
-0.028577897589231422,
3.469691650346851,
3.6836970513856806
],
[
3.360717370614468,
0.6193238114727279,
3.7324546315194658
],
[
1.6200393221009795,
2.0546047475891736,
0.026702064691465004
],
[
3.964711804999924,
4.798689928097696,
-2.5397749003392422
]
] |
[
[
5.58617061802798,
0,
-2.509913553723928
],
[
-1.1277253179649096,
5.471155068753224,
-2.509913552647387
],
[
0,
0,
7.47136653
]
] |
[
30,
29,
29,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.399523
| 0
| 0.002728
| 82
| 82
|
[
"Cu",
"Ge",
"Te",
"Zn"
] |
mp-1227510
|
mp-1227510
|
Bi4IBr3
|
# generated using pymatgen
data_Bi4IBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52560485
_cell_length_b 7.52560485
_cell_length_c 20.63349800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.54897738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4IBr3
_chemical_formula_sum 'Bi8 I2 Br6'
_cell_volume 644.14519526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25503000 0.74497000 0.86450400 1
Bi Bi1 1 0.74497000 0.25503000 0.36450400 1
Bi Bi2 1 0.05629200 0.94370800 0.50380200 1
Bi Bi3 1 0.94370800 0.05629200 0.00380200 1
Bi Bi4 1 0.29478000 0.70522000 0.01109300 1
Bi Bi5 1 0.70522000 0.29478000 0.51109300 1
Bi Bi6 1 0.01617400 0.98382600 0.65099600 1
Bi Bi7 1 0.98382600 0.01617400 0.15099600 1
I I8 1 0.34088200 0.65911800 0.19567000 1
I I9 1 0.65911800 0.34088200 0.69567000 1
Br Br10 1 0.38131400 0.61868600 0.62461700 1
Br Br11 1 0.61868600 0.38131400 0.12461700 1
Br Br12 1 0.11709400 0.88290600 0.32592500 1
Br Br13 1 0.88290600 0.11709400 0.82592500 1
Br Br14 1 0.37586300 0.62413700 0.39829200 1
Br Br15 1 0.62413700 0.37586300 0.89829200 1
|
# generated using pymatgen
data_Bi4IBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33154200
_cell_length_b 14.41446001
_cell_length_c 20.63349800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4IBr3
_chemical_formula_sum 'Bi16 I4 Br12'
_cell_volume 1288.29039204
_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
Bi Bi0 1 0.50000000 0.24497000 0.13549600 1.0
Bi Bi1 1 0.00000000 0.25503000 0.63549600 1.0
Bi Bi2 1 0.50000000 0.44370800 0.49619800 1.0
Bi Bi3 1 0.00000000 0.05629200 0.99619800 1.0
Bi Bi4 1 0.50000000 0.20522000 0.98890700 1.0
Bi Bi5 1 0.00000000 0.29478000 0.48890700 1.0
Bi Bi6 1 0.50000000 0.48382600 0.34900400 1.0
Bi Bi7 1 0.00000000 0.01617400 0.84900400 1.0
Bi Bi8 1 0.00000000 0.74497000 0.13549600 1.0
Bi Bi9 1 0.50000000 0.75503000 0.63549600 1.0
Bi Bi10 1 0.00000000 0.94370800 0.49619800 1.0
Bi Bi11 1 0.50000000 0.55629200 0.99619800 1.0
Bi Bi12 1 0.00000000 0.70522000 0.98890700 1.0
Bi Bi13 1 0.50000000 0.79478000 0.48890700 1.0
Bi Bi14 1 0.00000000 0.98382600 0.34900400 1.0
Bi Bi15 1 0.50000000 0.51617400 0.84900400 1.0
I I16 1 0.50000000 0.15911800 0.80433000 1.0
I I17 1 0.00000000 0.34088200 0.30433000 1.0
I I18 1 0.00000000 0.65911800 0.80433000 1.0
I I19 1 0.50000000 0.84088200 0.30433000 1.0
Br Br20 1 0.50000000 0.11868600 0.37538300 1.0
Br Br21 1 0.00000000 0.38131400 0.87538300 1.0
Br Br22 1 0.50000000 0.38290600 0.67407500 1.0
Br Br23 1 0.00000000 0.11709400 0.17407500 1.0
Br Br24 1 0.50000000 0.12413700 0.60170800 1.0
Br Br25 1 0.00000000 0.37586300 0.10170800 1.0
Br Br26 1 0.00000000 0.61868600 0.37538300 1.0
Br Br27 1 0.50000000 0.88131400 0.87538300 1.0
Br Br28 1 0.00000000 0.88290600 0.67407500 1.0
Br Br29 1 0.50000000 0.61709400 0.17407500 1.0
Br Br30 1 0.00000000 0.62413700 0.60170800 1.0
Br Br31 1 0.50000000 0.87586300 0.10170800 1.0
|
[
[
2.165771001427339,
3.5311102680633013,
2.795756445008
],
[
-1.0861162963874352e-16,
3.676119735739819,
13.112505445007999
],
[
2.165771001427339,
6.395811221054949,
10.238300440604002
],
[
5.696085074987683e-16,
0.8114187827481715,
20.555049440604
],
[
2.1657710014273395,
2.9581354827609525,
20.404610606686
],
[
-8.611558629700595e-16,
4.249094521042168,
10.087861606686
],
[
2.165771001427339,
6.974090527640097,
7.201173335992001
],
[
1.9434324633481337e-16,
0.23313947616302447,
17.517922335992
],
[
2.1657710014273395,
2.293600047490289,
16.59614144634
],
[
-9.310333611648662e-16,
4.913629956312831,
6.27939244634
],
[
2.16577100142734,
1.7107946004627541,
7.745464379733999
],
[
-4.628952268802358e-16,
5.496435403340366,
18.062213379734
],
[
2.1657710014273386,
5.519383223672475,
13.908525164350001
],
[
-2.6750870012372723e-16,
1.6878467801306456,
3.5917761643499975
],
[
2.16577100142734,
1.789367821964216,
12.415340814583999
],
[
-1.1331430438450683e-15,
5.417862181838904,
2.098591814584001
]
] |
[
[
4.331542002854681,
0,
1.2270259851984615e-15
],
[
-2.1657710014273417,
7.2072300038031205,
4.608103945600148e-16
],
[
0,
0,
20.633498
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.67386
| 0.6887
| 0.039963
| 36
| 36
|
[
"Bi",
"Br",
"I"
] |
mp-1025023
|
mp-1025023
|
TbCBr
|
# generated using pymatgen
data_TbCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01977265
_cell_length_b 4.01977265
_cell_length_c 10.56500706
_cell_angle_alpha 81.50709056
_cell_angle_beta 81.50709056
_cell_angle_gamma 56.63034514
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCBr
_chemical_formula_sum 'Tb2 C2 Br2'
_cell_volume 140.55064692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59329900 0.59329900 0.13989400 1
Tb Tb1 1 0.40670100 0.40670100 0.86010600 1
C C2 1 0.91238900 0.91238900 0.03502100 1
C C3 1 0.08761100 0.08761100 0.96497900 1
Br Br4 1 0.79494300 0.79494300 0.67892100 1
Br Br5 1 0.20505700 0.20505700 0.32107900 1
|
# generated using pymatgen
data_TbCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07762800
_cell_length_b 3.81332800
_cell_length_c 10.56500706
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.65755346
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCBr
_chemical_formula_sum 'Tb4 C4 Br4'
_cell_volume 281.10129423
_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 0.59329900 0.00000000 0.86010600 1.0
Tb Tb1 1 0.90670100 0.50000000 0.13989400 1.0
Tb Tb2 1 0.09329900 0.50000000 0.86010600 1.0
Tb Tb3 1 0.40670100 0.00000000 0.13989400 1.0
C C4 1 0.91238900 0.00000000 0.96497900 1.0
C C5 1 0.58761100 0.50000000 0.03502100 1.0
C C6 1 0.41238900 0.50000000 0.96497900 1.0
C C7 1 0.08761100 0.00000000 0.03502100 1.0
Br Br8 1 0.79494300 0.00000000 0.32107900 1.0
Br Br9 1 0.70505700 0.50000000 0.67892100 1.0
Br Br10 1 0.29494300 0.50000000 0.32107900 1.0
Br Br11 1 0.20505700 0.00000000 0.67892100 1.0
|
[
[
-1.1432508706094854e-16,
2.8376846517158683,
0.9950901748810883
],
[
1.906664001201826,
0.650977352699991,
8.976248658620142
],
[
-2.0761448909339748e-17,
0.6112903337377555,
0.2659733782646927
],
[
1.906664001201826,
2.8773716706781034,
9.705365455236537
],
[
-1.3551271937266804e-16,
1.4307491292790067,
6.929333507139943
],
[
1.9066640012018259,
2.0579128751368536,
3.0420053263612874
]
] |
[
[
3.813328002403652,
0,
2.334989966121302e-16
],
[
-1.9066640012018263,
3.488662004415859,
-0.5936682264987688
],
[
0,
0,
10.56500706
]
] |
[
65,
65,
6,
6,
35,
35
] |
[
1,
1,
1
] | -1.266734
| 0
| 0
| 12
| 12
|
[
"Br",
"C",
"Tb"
] |
mp-981103
|
mp-981103
|
Sr3CdO4
|
# generated using pymatgen
data_Sr3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10973900
_cell_length_b 5.10973900
_cell_length_c 5.10973900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CdO4
_chemical_formula_sum 'Sr3 Cd1 O4'
_cell_volume 133.41238627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.50000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sr3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10973900
_cell_length_b 5.10973900
_cell_length_c 5.10973900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CdO4
_chemical_formula_sum 'Sr3 Cd1 O4'
_cell_volume 133.41238627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.5548695,
0,
2.5548695
],
[
2.5548695,
2.5548695,
3.128812755414199e-16
],
[
-1.5644063777070994e-16,
2.5548695,
2.5548695
],
[
0,
0,
0
],
[
2.5548695,
2.5548695,
2.5548695000000006
],
[
2.5548695,
0,
1.5644063777070994e-16
],
[
-1.5644063777070994e-16,
2.5548695,
1.5644063777070994e-16
],
[
0,
0,
2.5548695
]
] |
[
[
5.109739,
0,
3.128812755414199e-16
],
[
-3.128812755414199e-16,
5.109739,
3.128812755414199e-16
],
[
0,
0,
5.109739
]
] |
[
38,
38,
38,
48,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.63049
| 0.5407
| 0.018506
| 221
| 221
|
[
"Sr",
"Cd",
"O"
] |
mp-20938
|
mp-20938
|
RbIn5S8
|
# generated using pymatgen
data_RbIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85152872
_cell_length_b 9.85152872
_cell_length_c 9.39676487
_cell_angle_alpha 77.98746318
_cell_angle_beta 77.98746318
_cell_angle_gamma 22.99290251
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn5S8
_chemical_formula_sum 'Rb1 In5 S8'
_cell_volume 348.10796112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.28828500 0.28828500 0.33917300 1
In In2 1 0.35253400 0.35253400 0.91889600 1
In In3 1 0.64746600 0.64746600 0.08110400 1
In In4 1 0.71171500 0.71171500 0.66082700 1
In In5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.16585700 0.16585700 0.52037100 1
S S7 1 0.07366700 0.07366700 0.20723100 1
S S8 1 0.92633300 0.92633300 0.79276900 1
S S9 1 0.41625500 0.41625500 0.12965300 1
S S10 1 0.58374500 0.58374500 0.87034700 1
S S11 1 0.23628400 0.23628400 0.84733900 1
S S12 1 0.76371600 0.76371600 0.15266100 1
S S13 1 0.83414300 0.83414300 0.47962900 1
|
# generated using pymatgen
data_RbIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.30775600
_cell_length_b 3.92696200
_cell_length_c 9.39676487
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.26226272
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIn5S8
_chemical_formula_sum 'Rb2 In10 S16'
_cell_volume 696.21592270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.71171500 0.00000000 0.33917300 1.0
In In3 1 0.64746600 0.00000000 0.91889600 1.0
In In4 1 0.85253400 0.50000000 0.08110400 1.0
In In5 1 0.78828500 0.50000000 0.66082700 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.21171500 0.50000000 0.33917300 1.0
In In8 1 0.14746600 0.50000000 0.91889600 1.0
In In9 1 0.35253400 0.00000000 0.08110400 1.0
In In10 1 0.28828500 0.00000000 0.66082700 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.83414300 0.00000000 0.52037100 1.0
S S13 1 0.92633300 0.00000000 0.20723100 1.0
S S14 1 0.57366700 0.50000000 0.79276900 1.0
S S15 1 0.58374500 0.00000000 0.12965300 1.0
S S16 1 0.91625500 0.50000000 0.87034700 1.0
S S17 1 0.76371600 0.00000000 0.84733900 1.0
S S18 1 0.73628400 0.50000000 0.15266100 1.0
S S19 1 0.66585700 0.50000000 0.47962900 1.0
S S20 1 0.33414300 0.50000000 0.52037100 1.0
S S21 1 0.42633300 0.50000000 0.20723100 1.0
S S22 1 0.07366700 0.00000000 0.79276900 1.0
S S23 1 0.08374500 0.50000000 0.12965300 1.0
S S24 1 0.41625500 0.00000000 0.87034700 1.0
S S25 1 0.26371600 0.50000000 0.84733900 1.0
S S26 1 0.23628400 0.00000000 0.15266100 1.0
S S27 1 0.16585700 0.00000000 0.47962900 1.0
|
[
[
1.7252041688389226,
4.591192000754353,
-1.3691901741581418
],
[
2.6038923676743617,
3.114416728943713,
2.951069951212617
],
[
2.1260561268170406,
8.437655929450344,
0.6016849696355959
],
[
1.3243522108608057,
0.7447280720583622,
6.5114634020481175
],
[
0.8465159700034831,
6.067967272564995,
4.162078420471098
],
[
0,
0,
0
],
[
3.002942179812449,
4.778246345249087,
4.913084456132286
],
[
3.4822623138679916,
1.9028746190166508,
7.269765318800094
],
[
-0.03185397619014585,
7.279509382492056,
-0.1566169471163771
],
[
2.194781529919747,
1.1905236329476083,
0.9395882429675507
],
[
1.2556268077580985,
7.991860368561097,
6.173560128716166
],
[
2.6018695653420405,
7.780592077454385,
2.941124407082833
],
[
0.8485387723358058,
1.4017919240543206,
4.172023964600883
],
[
0.4474661578653963,
4.4041376562596195,
2.20006391555143
]
] |
[
[
3.848175562914126,
0,
-0.7826719586449404
],
[
-0.3977672252362806,
9.182384001508707,
-1.9557083896713432
],
[
0,
0,
9.85152872
]
] |
[
37,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.939375
| 1.5323
| 0.000229
| 12
| 12
|
[
"In",
"Rb",
"S"
] |
mp-759286
|
mp-759286
|
NaNi2O3
|
# generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00853001
_cell_length_b 3.00912296
_cell_length_c 7.71980015
_cell_angle_alpha 89.98019392
_cell_angle_beta 90.00045949
_cell_angle_gamma 120.00231911
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2O3
_chemical_formula_sum 'Na1 Ni2 O3'
_cell_volume 60.52304759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99998800 0.00000100 0.49985300 1
Ni Ni1 1 0.33335200 0.66669300 0.16167800 1
Ni Ni2 1 0.66664500 0.33330700 0.83840000 1
O O3 1 0.33331100 0.66658500 0.70796000 1
O O4 1 0.00001000 0.00000300 0.99999300 1
O O5 1 0.66667600 0.33341200 0.29211700 1
|
# generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00882649
_cell_length_b 3.00882649
_cell_length_c 7.71980015
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2O3
_chemical_formula_sum 'Na1 Ni2 O3'
_cell_volume 60.52446730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.66182500 1.0
Ni Ni2 1 0.66666667 0.33333333 0.33817500 1.0
O O3 1 0.33333333 0.66666667 0.20810700 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.66666667 0.33333333 0.79189300 1.0
|
[
[
0.00003760702706889783,
0.000002605915822729682,
3.8610348842923257
],
[
0.0002679635456937503,
1.7372772151531213,
6.470992878737629
],
[
1.5043989867244747,
0.8686386075765606,
1.247164929310903
],
[
0.00014508241142177826,
1.737064398694265,
2.253805098144794
],
[
3.008504438604007,
0.000007817747468189047,
0.00002990847420769305
],
[
1.504517353857896,
0.8688436062879487,
5.46436043282448
]
] |
[
[
3.008530009903255,
0,
-0.000024127247522002645
],
[
-1.5038630596330869,
2.605915822729682,
-0.001016070292246155
],
[
0,
0,
7.71980015
]
] |
[
11,
28,
28,
8,
8,
8
] |
[
1,
1,
1
] | -1.274168
| 0
| 0.023815
| 164
| 164
|
[
"Na",
"Ni",
"O"
] |
mp-867338
|
mp-867338
|
AcCdAg2
|
# generated using pymatgen
data_AcCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27593583
_cell_length_b 5.27593583
_cell_length_c 5.27593583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCdAg2
_chemical_formula_sum 'Ac1 Cd1 Ag2'
_cell_volume 103.84450377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_AcCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46130000
_cell_length_b 7.46130000
_cell_length_c 7.46130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCdAg2
_chemical_formula_sum 'Ac4 Cd4 Ag8'
_cell_volume 415.37801590
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0460629716776917,
2.1538917831945428,
5.27593583
],
[
0,
0,
0
],
[
1.5230314858388458,
1.0769458915972712,
2.637967915
],
[
4.569094457516537,
3.2308376747918137,
7.913903745000001
]
] |
[
[
4.569094457516537,
0,
2.6379679150000004
],
[
1.5230314858388458,
4.307783566389085,
2.6379679150000004
],
[
0,
0,
5.27593583
]
] |
[
89,
48,
47,
47
] |
[
1,
1,
1
] | -0.234089
| 0
| 0
| 225
| 225
|
[
"Ac",
"Cd",
"Ag"
] |
mp-976378
|
mp-976378
|
La3Sn4
|
# generated using pymatgen
data_La3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42683411
_cell_length_b 6.42683411
_cell_length_c 16.03025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.35861850
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sn4
_chemical_formula_sum 'La6 Sn8'
_cell_volume 439.95430284
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67180000 0.32820000 0.09755700 1
La La1 1 0.95728500 0.04271500 0.25000000 1
La La2 1 0.67180000 0.32820000 0.40244300 1
La La3 1 0.32820000 0.67180000 0.59755700 1
La La4 1 0.04271500 0.95728500 0.75000000 1
La La5 1 0.32820000 0.67180000 0.90244300 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.38367700 0.61632300 0.10702400 1
Sn Sn8 1 0.22721000 0.77279000 0.25000000 1
Sn Sn9 1 0.38367700 0.61632300 0.39297600 1
Sn Sn10 1 0.00000000 0.00000000 0.50000000 1
Sn Sn11 1 0.61632300 0.38367700 0.60702400 1
Sn Sn12 1 0.77279000 0.22721000 0.75000000 1
Sn Sn13 1 0.61632300 0.38367700 0.89297600 1
|
# generated using pymatgen
data_La3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56876600
_cell_length_b 12.01428999
_cell_length_c 16.03025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sn4
_chemical_formula_sum 'La12 Sn16'
_cell_volume 879.90860427
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.32820000 0.59755700 1.0
La La1 1 0.00000000 0.04271500 0.75000000 1.0
La La2 1 0.00000000 0.32820000 0.90244300 1.0
La La3 1 0.50000000 0.17180000 0.09755700 1.0
La La4 1 0.50000000 0.45728500 0.25000000 1.0
La La5 1 0.50000000 0.17180000 0.40244300 1.0
La La6 1 0.50000000 0.82820000 0.59755700 1.0
La La7 1 0.50000000 0.54271500 0.75000000 1.0
La La8 1 0.50000000 0.82820000 0.90244300 1.0
La La9 1 0.00000000 0.67180000 0.09755700 1.0
La La10 1 0.00000000 0.95728500 0.25000000 1.0
La La11 1 0.00000000 0.67180000 0.40244300 1.0
Sn Sn12 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.50000000 0.11632300 0.60702400 1.0
Sn Sn14 1 0.50000000 0.27279000 0.75000000 1.0
Sn Sn15 1 0.50000000 0.11632300 0.89297600 1.0
Sn Sn16 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn17 1 0.00000000 0.38367700 0.10702400 1.0
Sn Sn18 1 0.00000000 0.22721000 0.25000000 1.0
Sn Sn19 1 0.00000000 0.38367700 0.39297600 1.0
Sn Sn20 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn21 1 0.00000000 0.61632300 0.60702400 1.0
Sn Sn22 1 0.00000000 0.77279000 0.75000000 1.0
Sn Sn23 1 0.00000000 0.61632300 0.89297600 1.0
Sn Sn24 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn25 1 0.50000000 0.88367700 0.10702400 1.0
Sn Sn26 1 0.50000000 0.72721000 0.25000000 1.0
Sn Sn27 1 0.50000000 0.88367700 0.39297600 1.0
|
[
[
1.4466131839110738e-15,
3.9430899749652037,
14.466395022737002
],
[
-3.1745877363809807e-16,
0.5131903969550227,
12.02269425
],
[
1.4466131839110738e-15,
3.9430899749652037,
9.578993477263001
],
[
2.284382998094084,
2.064055020411401,
6.4512655227370015
],
[
2.284382998094086,
5.493954598421582,
4.007564750000004
],
[
2.284382998094084,
2.064055020411401,
1.5638639772630012
],
[
0,
0,
0
],
[
2.284382998094084,
1.3975382545943853,
14.314636560784
],
[
2.284382998094085,
3.2773781665775683,
12.022694250000002
],
[
2.284382998094084,
1.3975382545943853,
9.730751939216002
],
[
0,
0,
8.0151295
],
[
1.7255476828421726e-15,
4.60960674078222,
6.299507060784001
],
[
1.0340038467572969e-15,
2.729766828799037,
4.007564750000003
],
[
1.7255476828421726e-15,
4.60960674078222,
1.7156224392160029
]
] |
[
[
4.5687659961881675,
0,
1.2942260732827741e-15
],
[
-2.2843829980940815,
6.0071449953766045,
3.9353009107312643e-16
],
[
0,
0,
16.030259
]
] |
[
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.76293
| 0
| 0.006088
| 63
| 63
|
[
"La",
"Sn"
] |
mp-1095340
|
mp-1095340
|
BaTbAgS3
|
# generated using pymatgen
data_BaTbAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08461414
_cell_length_b 9.08461414
_cell_length_c 8.63372620
_cell_angle_alpha 77.28902516
_cell_angle_beta 77.28902516
_cell_angle_gamma 26.04622405
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbAgS3
_chemical_formula_sum 'Ba2 Tb2 Ag2 S6'
_cell_volume 304.79153635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13511700 0.13511700 0.43074300 1
Ba Ba1 1 0.86488300 0.86488300 0.56925700 1
Tb Tb2 1 0.16389100 0.16389100 0.91830700 1
Tb Tb3 1 0.83610900 0.83610900 0.08169300 1
Ag Ag4 1 0.51632400 0.51632400 0.79144800 1
Ag Ag5 1 0.48367600 0.48367600 0.20855200 1
S S6 1 0.32538100 0.32538100 0.86971100 1
S S7 1 0.67461900 0.67461900 0.13028900 1
S S8 1 0.67592100 0.67592100 0.69803000 1
S S9 1 0.32407900 0.32407900 0.30197000 1
S S10 1 0.50000000 0.50000000 0.50000000 1
S S11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BaTbAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.70190200
_cell_length_b 4.09432800
_cell_length_c 8.63372620
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.05238896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbAgS3
_chemical_formula_sum 'Ba4 Tb4 Ag4 S12'
_cell_volume 609.58307307
_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 0.86488300 0.00000000 0.43074300 1.0
Ba Ba1 1 0.63511700 0.50000000 0.56925700 1.0
Ba Ba2 1 0.36488300 0.50000000 0.43074300 1.0
Ba Ba3 1 0.13511700 0.00000000 0.56925700 1.0
Tb Tb4 1 0.83610900 0.00000000 0.91830700 1.0
Tb Tb5 1 0.66389100 0.50000000 0.08169300 1.0
Tb Tb6 1 0.33610900 0.50000000 0.91830700 1.0
Tb Tb7 1 0.16389100 0.00000000 0.08169300 1.0
Ag Ag8 1 0.98367600 0.50000000 0.79144800 1.0
Ag Ag9 1 0.51632400 0.00000000 0.20855200 1.0
Ag Ag10 1 0.48367600 0.00000000 0.79144800 1.0
Ag Ag11 1 0.01632400 0.50000000 0.20855200 1.0
S S12 1 0.67461900 0.00000000 0.86971100 1.0
S S13 1 0.82538100 0.50000000 0.13028900 1.0
S S14 1 0.82407900 0.50000000 0.69803000 1.0
S S15 1 0.67592100 0.00000000 0.30197000 1.0
S S16 1 0.00000000 0.50000000 0.50000000 1.0
S S17 1 0.00000000 0.00000000 0.00000000 1.0
S S18 1 0.17461900 0.50000000 0.86971100 1.0
S S19 1 0.32538100 0.00000000 0.13028900 1.0
S S20 1 0.32407900 0.00000000 0.69803000 1.0
S S21 1 0.17592100 0.50000000 0.30197000 1.0
S S22 1 0.50000000 0.00000000 0.50000000 1.0
S S23 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.260770920466046,
3.622835074987604,
5.013388578668367
],
[
0.2888591426470454,
4.787829927084639,
1.2488877868698076
],
[
2.931760767734253,
7.723572546057955,
3.5909071652793614
],
[
0.6178692953788381,
0.687092456014287,
2.6713692002588107
],
[
1.5816393226586574,
6.656603994560074,
6.838246541896788
],
[
1.9679907404544335,
1.7540610075121703,
-0.5759701763586165
],
[
2.3089266577269405,
7.314847869617252,
0.8980724981609812
],
[
1.2407034053861505,
1.0958171324549904,
5.364203867377194
],
[
0.9860507068126539,
5.870896491396488,
4.263208267142795
],
[
2.5635793563004365,
2.5397685106757546,
1.9990680983953775
],
[
1.7748150315565454,
4.205332501036121,
-1.4111688872309127
],
[
0,
0,
0
]
] |
[
[
3.989018791612207,
0,
-0.9226325697651946
],
[
-0.43938872849911614,
8.410665002072243,
-1.899705204696633
],
[
0,
0,
9.08461414
]
] |
[
56,
56,
65,
65,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.860552
| 0.0063
| 0
| 12
| 12
|
[
"Ag",
"Ba",
"S",
"Tb"
] |
mp-763540
|
mp-763540
|
LiNi(CO3)2
|
# generated using pymatgen
data_LiNi(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65314000
_cell_length_b 5.20611400
_cell_length_c 6.46711020
_cell_angle_alpha 66.35024110
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi(CO3)2
_chemical_formula_sum 'Li2 Ni2 C4 O12'
_cell_volume 236.02936374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05793200 0.62108100 0.42364100 1
Li Li1 1 0.55793200 0.37891900 0.57635900 1
Ni Ni2 1 0.99729200 0.99313400 0.75860300 1
Ni Ni3 1 0.49729200 0.00686600 0.24139700 1
C C4 1 0.26106600 0.13029700 0.86496400 1
C C5 1 0.24134900 0.14362500 0.37581900 1
C C6 1 0.76106600 0.86970300 0.13503600 1
C C7 1 0.74134900 0.85637500 0.62418100 1
O O8 1 0.12013000 0.28337600 0.82156900 1
O O9 1 0.40887800 0.21350200 0.90216100 1
O O10 1 0.73460800 0.11247800 0.14306000 1
O O11 1 0.23460800 0.88752200 0.85694000 1
O O12 1 0.90887800 0.78649800 0.09783900 1
O O13 1 0.62013000 0.71662400 0.17843100 1
O O14 1 0.38964600 0.27919100 0.34351300 1
O O15 1 0.10109200 0.23178400 0.42776800 1
O O16 1 0.75278700 0.08996900 0.65526700 1
O O17 1 0.25278700 0.91003100 0.34473300 1
O O18 1 0.60109200 0.76821600 0.57223200 1
O O19 1 0.88964600 0.72080900 0.65648700 1
|
# generated using pymatgen
data_LiNi(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20611400
_cell_length_b 7.65314000
_cell_length_c 6.46711020
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.64975890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi(CO3)2
_chemical_formula_sum 'Li2 Ni2 C4 O12'
_cell_volume 236.02936368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37891900 0.94206800 0.42364100 1.0
Li Li1 1 0.62108100 0.44206800 0.57635900 1.0
Ni Ni2 1 0.00686600 0.00270800 0.75860300 1.0
Ni Ni3 1 0.99313400 0.50270800 0.24139700 1.0
C C4 1 0.86970300 0.73893400 0.86496400 1.0
C C5 1 0.85637500 0.75865100 0.37581900 1.0
C C6 1 0.13029700 0.23893400 0.13503600 1.0
C C7 1 0.14362500 0.25865100 0.62418100 1.0
O O8 1 0.71662400 0.87987000 0.82156900 1.0
O O9 1 0.78649800 0.59112200 0.90216100 1.0
O O10 1 0.88752200 0.26539200 0.14306000 1.0
O O11 1 0.11247800 0.76539200 0.85694000 1.0
O O12 1 0.21350200 0.09112200 0.09783900 1.0
O O13 1 0.28337600 0.37987000 0.17843100 1.0
O O14 1 0.72080900 0.61035400 0.34351300 1.0
O O15 1 0.76821600 0.89890800 0.42776800 1.0
O O16 1 0.91003100 0.24721300 0.65526700 1.0
O O17 1 0.08996900 0.74721300 0.34473300 1.0
O O18 1 0.23178400 0.39890800 0.57223200 1.0
O O19 1 0.27919100 0.11035400 0.65648700 1.0
|
[
[
0.8736661178621159,
2.5096357268477107,
7.20977829352
],
[
1.738200883136645,
3.414332271640893,
3.3832082935200005
],
[
-1.9322583774593376,
4.4939398955574505,
0.020724703120000635
],
[
4.544125378458098,
1.4300281029311537,
3.8472947031200007
],
[
2.2838427028978923,
5.1240190558446965,
5.65516535276
],
[
3.483418563832353,
2.2263397292239886,
5.80606231414
],
[
0.3280242981008691,
0.7999489426439074,
1.8285953527600007
],
[
-0.8715515628335931,
3.697628269264616,
1.9794923141400007
],
[
1.5994733264135501,
4.866948464550284,
6.733768291800001
],
[
1.754169781906043,
5.344372893484477,
4.52393942308
],
[
4.249407733830884,
0.8474828618637796,
2.0310821308800007
],
[
-1.637540732832123,
5.076485136624824,
5.85765213088
],
[
0.8576972190927176,
0.5795951050041264,
0.6973694230800012
],
[
1.0123936745852096,
1.0570195339383202,
2.907198291800001
],
[
2.8614562568580872,
2.0349600190648163,
4.671124611560001
],
[
2.8896842223552377,
2.5340839427774733,
6.87946877112
],
[
3.0378006812394545,
3.881780738465633,
1.8919556988200015
],
[
-0.42593368024069495,
2.0421872600229727,
5.71852569882
],
[
-0.27781722135647774,
3.389884055711131,
3.0528987711200006
],
[
-0.24958925585932729,
3.889007979423788,
0.8445546115599999
]
] |
[
[
5.206114,
0,
3.187825423048112e-16
],
[
-2.5942469990012405,
5.923967998488605,
3.9599629030815994e-16
],
[
0,
0,
7.65314
]
] |
[
3,
3,
28,
28,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.690261
| 1.0992
| 0.077323
| 4
| 4
|
[
"C",
"Li",
"Ni",
"O"
] |
mp-1186887
|
mp-1186887
|
RbNa2Bi
|
# generated using pymatgen
data_RbNa2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75667086
_cell_length_b 5.75667086
_cell_length_c 5.75667086
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2Bi
_chemical_formula_sum 'Rb1 Na2 Bi1'
_cell_volume 134.89603949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.75000000 0.75000000 0.75000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_RbNa2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14116200
_cell_length_b 8.14116200
_cell_length_c 8.14116200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2Bi
_chemical_formula_sum 'Rb4 Na8 Bi4'
_cell_volume 539.58415880
_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 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.00000000 1.0
Na Na4 1 0.75000000 0.25000000 0.75000000 1.0
Na Na5 1 0.75000000 0.25000000 0.25000000 1.0
Na Na6 1 0.75000000 0.75000000 0.25000000 1.0
Na Na7 1 0.75000000 0.75000000 0.75000000 1.0
Na Na8 1 0.25000000 0.25000000 0.25000000 1.0
Na Na9 1 0.25000000 0.25000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.75000000 1.0
Na Na11 1 0.25000000 0.75000000 0.25000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.985423205985611,
3.525226556037205,
8.63500629
],
[
1.6618077353285376,
1.1750755186790702,
2.8783354300000017
],
[
3.3236154706570735,
2.3501510373581374,
5.75667086
]
] |
[
[
4.985423205985612,
0,
2.8783354299999995
],
[
1.6618077353285363,
4.700302074716273,
2.8783354299999995
],
[
0,
0,
5.75667086
]
] |
[
37,
11,
11,
83
] |
[
1,
1,
1
] | -0.343879
| 0
| 0.008721
| 225
| 225
|
[
"Bi",
"Na",
"Rb"
] |
mp-11193
|
mp-11193
|
VAuS2
|
# generated using pymatgen
data_VAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22547450
_cell_length_b 3.22547450
_cell_length_c 15.18863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001025
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAuS2
_chemical_formula_sum 'V2 Au2 S4'
_cell_volume 136.84742035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
V V1 1 0.66666700 0.33333300 0.75000000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.00000000 0.34419600 1
S S5 1 0.00000000 0.00000000 0.84419600 1
S S6 1 0.00000000 0.00000000 0.15580400 1
S S7 1 0.00000000 0.00000000 0.65580400 1
|
# generated using pymatgen
data_VAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22547450
_cell_length_b 3.22547450
_cell_length_c 15.18863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAuS2
_chemical_formula_sum 'V2 Au2 S4'
_cell_volume 136.84743452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
V V1 1 0.66666667 0.33333333 0.75000000 1.0
Au Au2 1 0.00000000 0.00000000 0.00000000 1.0
Au Au3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.00000000 0.00000000 0.34419600 1.0
S S5 1 0.00000000 0.00000000 0.84419600 1.0
S S6 1 0.00000000 0.00000000 0.15580400 1.0
S S7 1 0.00000000 0.00000000 0.65580400 1.0
|
[
[
1.6127370001407149,
0.9311143335050734,
11.39147775
],
[
2.866321993527916e-17,
1.862228667010147,
3.7971592500000004
],
[
0,
0,
0
],
[
0,
0,
7.5943185
],
[
0,
0,
9.960768899148
],
[
0,
0,
2.366450399148001
],
[
0,
0,
12.822186600852
],
[
0,
0,
5.227868100852
]
] |
[
[
3.2254740002814293,
0,
9.137024205973334e-16
],
[
-1.6127370001407146,
2.7933430005152204,
1.9750335110782044e-16
],
[
0,
0,
15.188637
]
] |
[
23,
23,
79,
79,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.95619
| 0
| 0
| 194
| 194
|
[
"V",
"Au",
"S"
] |
mp-974066
|
mp-974066
|
Nd3Sm
|
# generated using pymatgen
data_Nd3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19078000
_cell_length_b 5.19078000
_cell_length_c 5.19078000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Sm
_chemical_formula_sum 'Nd3 Sm1'
_cell_volume 139.86139895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.50000000 1
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19078000
_cell_length_b 5.19078000
_cell_length_c 5.19078000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Sm
_chemical_formula_sum 'Nd3 Sm1'
_cell_volume 139.86139895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5892180280195246e-16,
2.59539,
2.59539
],
[
2.59539,
0,
2.59539
],
[
2.59539,
2.59539,
3.178436056039049e-16
],
[
0,
0,
0
]
] |
[
[
5.19078,
0,
3.178436056039049e-16
],
[
-3.178436056039049e-16,
5.19078,
3.178436056039049e-16
],
[
0,
0,
5.19078
]
] |
[
60,
60,
60,
62
] |
[
1,
1,
1
] | 0.010097
| 0
| 0.010097
| 221
| 221
|
[
"Nd",
"Sm"
] |
mp-29819
|
mp-29819
|
Ba2Si3Ni
|
# generated using pymatgen
data_Ba2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46052407
_cell_length_b 11.46052407
_cell_length_c 3.92343500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000038
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si3Ni
_chemical_formula_sum 'Ba6 Si9 Ni3'
_cell_volume 446.27858451
_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
Ba Ba0 1 0.61817800 0.00000000 0.00000000 1
Ba Ba1 1 0.38182200 0.38182200 0.00000000 1
Ba Ba2 1 0.00000000 0.61817800 0.00000000 1
Ba Ba3 1 0.00000000 0.28706600 0.00000000 1
Ba Ba4 1 0.71293400 0.71293400 0.00000000 1
Ba Ba5 1 0.28706600 0.00000000 0.00000000 1
Si Si6 1 0.87664100 0.00000000 0.50000000 1
Si Si7 1 0.00000000 0.87664100 0.50000000 1
Si Si8 1 0.12335900 0.12335900 0.50000000 1
Si Si9 1 0.77969900 0.31632900 0.50000000 1
Si Si10 1 0.68367100 0.46337000 0.50000000 1
Si Si11 1 0.31632900 0.77969900 0.50000000 1
Si Si12 1 0.22030100 0.53663000 0.50000000 1
Si Si13 1 0.46337000 0.68367100 0.50000000 1
Si Si14 1 0.53663000 0.22030100 0.50000000 1
Ni Ni15 1 0.33333300 0.66666700 0.00000000 1
Ni Ni16 1 0.66666700 0.33333300 0.00000000 1
Ni Ni17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46052407
_cell_length_b 11.46052407
_cell_length_c 3.92343500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si3Ni
_chemical_formula_sum 'Ba6 Si9 Ni3'
_cell_volume 446.27858658
_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
Ba Ba0 1 0.61817800 0.00000000 0.00000000 1.0
Ba Ba1 1 0.38182200 0.38182200 0.00000000 1.0
Ba Ba2 1 0.00000000 0.61817800 0.00000000 1.0
Ba Ba3 1 0.00000000 0.28706600 0.00000000 1.0
Ba Ba4 1 0.71293400 0.71293400 0.00000000 1.0
Ba Ba5 1 0.28706600 0.00000000 0.00000000 1.0
Si Si6 1 0.87664100 0.00000000 0.50000000 1.0
Si Si7 1 0.00000000 0.87664100 0.50000000 1.0
Si Si8 1 0.12335900 0.12335900 0.50000000 1.0
Si Si9 1 0.77969900 0.31632900 0.50000000 1.0
Si Si10 1 0.68367100 0.46337000 0.50000000 1.0
Si Si11 1 0.31632900 0.77969900 0.50000000 1.0
Si Si12 1 0.22030100 0.53663000 0.50000000 1.0
Si Si13 1 0.46337000 0.68367100 0.50000000 1.0
Si Si14 1 0.53663000 0.22030100 0.50000000 1.0
Ni Ni15 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni16 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.9234350000000013,
3.789623421187405,
2.187940135861504
],
[
3.9234350000000022,
6.135481526111089,
7.918202186419824
],
[
3.923435,
1.928104164505962e-16,
7.08464384854446
],
[
3.923435,
3.1213819507669e-17,
3.28992680267862
],
[
3.923435000000001,
2.8491601768011896,
9.815560687557035
],
[
3.9234350000000027,
7.075944770497303,
4.0852986805901335
],
[
1.9617175,
1.2243510211937947,
0.7068794024957675
],
[
1.9617174999999996,
2.618192625567613e-16,
10.046765281248872
],
[
1.961717500000003,
8.700753926104698,
6.437141487081152
],
[
1.961717500000001,
2.186510544994805,
4.887678589613052
],
[
1.9617175000000007,
3.139598522873985,
7.123111118408021
],
[
1.9617175000000027,
6.785506424424509,
1.3928491075885987
],
[
1.961717500000003,
7.738594402303688,
-0.842583408564131
],
[
1.9617175000000016,
5.326109067868791,
-0.5502655673728866
],
[
1.9617175000000018,
4.598995879429702,
5.1799964628047155
],
[
3.9234350000000027,
6.616736631532329,
4.388385988928352e-8
],
[
3.9234350000000013,
3.3083683157661645,
5.730262056941928
],
[
0,
0,
0
]
] |
[
[
3.923435,
0,
2.4024110572063477e-16
],
[
3.799894613479202e-15,
9.925104947298493,
-5.73026196917421
],
[
0,
0,
11.46052407
]
] |
[
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28
] |
[
1,
1,
1
] | -0.471059
| 0
| 0
| 189
| 189
|
[
"Ba",
"Ni",
"Si"
] |
mp-1184265
|
mp-1184265
|
GaRh3
|
# generated using pymatgen
data_GaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67097299
_cell_length_b 4.67097299
_cell_length_c 4.67097299
_cell_angle_alpha 130.73543362
_cell_angle_beta 130.73543362
_cell_angle_gamma 72.23375795
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaRh3
_chemical_formula_sum 'Ga1 Rh3'
_cell_volume 57.20520674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.75000000 0.25000000 0.50000000 1
Rh Rh2 1 0.25000000 0.75000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_GaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89365800
_cell_length_b 3.89365800
_cell_length_c 7.54657601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaRh3
_chemical_formula_sum 'Ga2 Rh6'
_cell_volume 114.41041373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh6 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.468479249557015,
0.8650592460406307,
0.7126369651816729
],
[
0.32675650263660516,
2.595177738121892,
0.712636965121537
],
[
1.3976178760968099,
1.7301184920812611,
3.048123460151605
]
] |
[
[
3.5393406230172197,
0,
-1.62284952978826
],
[
-0.7441048708235997,
3.4602369841625227,
-1.622849529908531
],
[
0,
0,
4.670972990000001
]
] |
[
31,
45,
45,
45
] |
[
1,
1,
1
] | -0.320216
| 0
| 0.019754
| 139
| 139
|
[
"Ga",
"Rh"
] |
mp-1226070
|
mp-1226070
|
CoCuS4
|
# generated using pymatgen
data_CoCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59321600
_cell_length_b 5.59250900
_cell_length_c 5.74248545
_cell_angle_alpha 89.00180810
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCuS4
_chemical_formula_sum 'Co2 Cu2 S8'
_cell_volume 179.59832220
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.59708800 0.10001500 0.11661500 1
S S5 1 0.09708800 0.39998500 0.88338500 1
S S6 1 0.38247400 0.61803900 0.40792600 1
S S7 1 0.88247400 0.88196100 0.59207400 1
S S8 1 0.40291200 0.89998500 0.88338500 1
S S9 1 0.90291200 0.60001500 0.11661500 1
S S10 1 0.61752600 0.38196100 0.59207400 1
S S11 1 0.11752600 0.11803900 0.40792600 1
|
# generated using pymatgen
data_CoCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59250900
_cell_length_b 5.59321600
_cell_length_c 5.74248545
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99819190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCuS4
_chemical_formula_sum 'Co2 Cu2 S8'
_cell_volume 179.59832225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.10001500 0.59708800 0.88338500 1.0
S S5 1 0.39998500 0.09708800 0.11661500 1.0
S S6 1 0.61803900 0.38247400 0.59207400 1.0
S S7 1 0.88196100 0.88247400 0.40792600 1.0
S S8 1 0.89998500 0.40291200 0.11661500 1.0
S S9 1 0.60001500 0.90291200 0.88338500 1.0
S S10 1 0.38196100 0.61752600 0.40792600 1.0
S S11 1 0.11803900 0.11752600 0.59207400 1.0
|
[
[
2.795830155542942,
5.593216,
2.8225295837855975
],
[
-1.7124285178349406e-16,
2.796608,
2.871242725
],
[
0,
0,
0
],
[
2.7958301555429426,
2.796608,
5.693772308785597
],
[
0.5592499060132546,
3.3396421550079998,
5.063081419611133
],
[
2.2365802495296876,
0.543034155008,
0.6306908891744643
],
[
3.455864147003209,
2.1392596963840003,
3.3397630881572833
],
[
4.931626319625618,
4.935867696384,
2.2565829381995077
],
[
5.03241040507263,
2.2535738449919998,
0.5819777479600606
],
[
3.3550800615561966,
5.050181844992,
5.014368278396731
],
[
2.135796164082676,
3.453956303616,
2.3052960794139112
],
[
0.6600339914602669,
0.657348303616,
3.3884762293716864
]
] |
[
[
5.591660311085885,
0,
-0.09742628242880602
],
[
-3.424857035669881e-16,
5.593216,
3.424857035669881e-16
],
[
0,
0,
5.74248545
]
] |
[
27,
27,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.563716
| 0
| 0
| 14
| 14
|
[
"Co",
"Cu",
"S"
] |
mp-625733
|
mp-625733
|
La(HO)3
|
# generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52603243
_cell_length_b 6.52603243
_cell_length_c 3.87328800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000441
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HO)3
_chemical_formula_sum 'La2 H6 O6'
_cell_volume 142.85941211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30908700 1
La La1 1 0.66666700 0.33333300 0.80908700 1
H H2 1 0.87251100 0.72476600 0.37124500 1
H H3 1 0.85225400 0.12748900 0.37124500 1
H H4 1 0.27523400 0.14774600 0.37124500 1
H H5 1 0.12748900 0.27523400 0.87124500 1
H H6 1 0.14774600 0.87251100 0.87124500 1
H H7 1 0.72476600 0.85225400 0.87124500 1
O O8 1 0.92211600 0.61490600 0.28690300 1
O O9 1 0.69278900 0.07788400 0.28690300 1
O O10 1 0.38509400 0.30721100 0.28690300 1
O O11 1 0.07788400 0.38509400 0.78690300 1
O O12 1 0.30721100 0.92211600 0.78690300 1
O O13 1 0.61490600 0.69278900 0.78690300 1
|
# generated using pymatgen
data_La(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52603243
_cell_length_b 6.52603243
_cell_length_c 3.87328800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HO)3
_chemical_formula_sum 'La2 H6 O6'
_cell_volume 142.85941825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30908700 1.0
La La1 1 0.66666667 0.33333333 0.80908700 1.0
H H2 1 0.87251100 0.72476600 0.37124500 1.0
H H3 1 0.85225500 0.12748900 0.37124500 1.0
H H4 1 0.27523400 0.14774500 0.37124500 1.0
H H5 1 0.12748900 0.27523400 0.87124500 1.0
H H6 1 0.14774500 0.87251100 0.87124500 1.0
H H7 1 0.72476600 0.85225500 0.87124500 1.0
O O8 1 0.92211600 0.61490600 0.28690300 1.0
O O9 1 0.69279000 0.07788400 0.28690300 1.0
O O10 1 0.38509400 0.30721000 0.28690300 1.0
O O11 1 0.07788400 0.38509400 0.78690300 1.0
O O12 1 0.30721000 0.92211600 0.78690300 1.0
O O13 1 0.61490600 0.69279000 0.78690300 1.0
|
[
[
2.6761050319440014,
3.7678064127666113,
2.9000437320185135e-7
],
[
0.7394610319440007,
1.883903206383305,
3.263016360002188
],
[
2.4353491964400003,
0.7205308076358029,
5.145845149854068
],
[
2.4353491964400003,
0.8350174893909226,
1.3140950064401415
],
[
2.4353491964400016,
4.096166973832808,
3.329118712761435
],
[
0.4987051964400013,
4.931178811514113,
-1.8828284998475069
],
[
0.49870519644000166,
4.8166921297589935,
1.9489216435664205
],
[
0.49870519644000044,
1.555542645317108,
-0.06610206275487404
],
[
2.762030052936,
0.44017775197787123,
4.267033286170692
],
[
2.762030052936,
1.7362673638086645,
1.5107081178432864
],
[
2.762030052936001,
3.4752701550729985,
4.011317465041665
],
[
0.8253860529360015,
5.211531867172044,
-1.0040166361641318
],
[
0.8253860529360015,
3.9154422553412513,
1.7523085321632748
],
[
0.8253860529360009,
2.1764394640769176,
-0.748300815035103
]
] |
[
[
3.873288,
0,
2.371704875687927e-16
],
[
2.163795854330172e-15,
5.6517096191499165,
-3.2630157799934407
],
[
0,
0,
6.526032430000001
]
] |
[
57,
57,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.237293
| 4.0093
| 0.000174
| 173
| 173
|
[
"H",
"La",
"O"
] |
mp-861868
|
mp-861868
|
KNaLaTaO5
|
# generated using pymatgen
data_KNaLaTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84913800
_cell_length_b 5.84913800
_cell_length_c 8.36025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaLaTaO5
_chemical_formula_sum 'K2 Na2 La2 Ta2 O10'
_cell_volume 286.02437958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Na Na2 1 0.50000000 0.00000000 0.24106700 1
Na Na3 1 0.00000000 0.50000000 0.75893300 1
La La4 1 0.50000000 0.50000000 0.50000000 1
La La5 1 0.00000000 0.00000000 0.50000000 1
Ta Ta6 1 0.00000000 0.50000000 0.25399700 1
Ta Ta7 1 0.50000000 0.00000000 0.74600300 1
O O8 1 0.00000000 0.50000000 0.03192800 1
O O9 1 0.77157200 0.27157200 0.32469400 1
O O10 1 0.22842800 0.27157200 0.32469400 1
O O11 1 0.77157200 0.72842800 0.32469400 1
O O12 1 0.22842800 0.72842800 0.32469400 1
O O13 1 0.27157200 0.77157200 0.67530600 1
O O14 1 0.72842800 0.77157200 0.67530600 1
O O15 1 0.27157200 0.22842800 0.67530600 1
O O16 1 0.72842800 0.22842800 0.67530600 1
O O17 1 0.50000000 0.00000000 0.96807200 1
|
# generated using pymatgen
data_KNaLaTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84913800
_cell_length_b 5.84913800
_cell_length_c 8.36025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaLaTaO5
_chemical_formula_sum 'K2 Na2 La2 Ta2 O10'
_cell_volume 286.02437958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.00000000 1.0
Na Na2 1 0.50000000 0.00000000 0.24106700 1.0
Na Na3 1 0.00000000 0.50000000 0.75893300 1.0
La La4 1 0.50000000 0.50000000 0.50000000 1.0
La La5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.00000000 0.50000000 0.25399700 1.0
Ta Ta7 1 0.50000000 0.00000000 0.74600300 1.0
O O8 1 0.00000000 0.50000000 0.03192800 1.0
O O9 1 0.77157200 0.27157200 0.32469400 1.0
O O10 1 0.22842800 0.27157200 0.32469400 1.0
O O11 1 0.77157200 0.72842800 0.32469400 1.0
O O12 1 0.22842800 0.72842800 0.32469400 1.0
O O13 1 0.27157200 0.77157200 0.67530600 1.0
O O14 1 0.72842800 0.77157200 0.67530600 1.0
O O15 1 0.27157200 0.22842800 0.67530600 1.0
O O16 1 0.72842800 0.22842800 0.67530600 1.0
O O17 1 0.50000000 0.00000000 0.96807200 1.0
|
[
[
2.924569,
2.924569,
3.5815640647355755e-16
],
[
0,
0,
0
],
[
2.924569,
0,
2.015380627817
],
[
-1.7907820323677878e-16,
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6.344870372183
],
[
2.924569,
2.924569,
4.1801255
],
[
0,
0,
4.1801255
],
[
-1.7907820323677878e-16,
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],
[
2.924569,
0,
6.236772326753
],
[
-1.7907820323677878e-16,
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],
[
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],
[
1.336106895064,
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],
[
4.513031104936,
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],
[
1.3361068950639998,
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],
[
1.5884621049359997,
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],
[
4.260675895064,
4.513031104936,
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],
[
1.588462104936,
1.336106895064,
5.645727661806
],
[
4.260675895064,
1.336106895064,
5.645727661806
],
[
2.924569,
0,
8.093324906072
]
] |
[
[
5.849138,
0,
3.5815640647355755e-16
],
[
-3.5815640647355755e-16,
5.849138,
3.5815640647355755e-16
],
[
0,
0,
8.360251
]
] |
[
19,
19,
11,
11,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.151727
| 3.7416
| 0
| 129
| 129
|
[
"K",
"La",
"Na",
"O",
"Ta"
] |
mp-19912
|
mp-19912
|
UMnSe3
|
# generated using pymatgen
data_UMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81540086
_cell_length_b 5.81540086
_cell_length_c 9.16261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.74442646
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMnSe3
_chemical_formula_sum 'U2 Mn2 Se6'
_cell_volume 196.07941043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78050200 0.21949800 0.25000000 1
U U1 1 0.21949800 0.78050200 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.92243000 0.07757000 0.75000000 1
Se Se5 1 0.07757000 0.92243000 0.25000000 1
Se Se6 1 0.63599200 0.36400800 0.96217200 1
Se Se7 1 0.36400800 0.63599200 0.03782800 1
Se Se8 1 0.36400800 0.63599200 0.46217200 1
Se Se9 1 0.63599200 0.36400800 0.53782800 1
|
# generated using pymatgen
data_UMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90688400
_cell_length_b 10.95499001
_cell_length_c 9.16261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMnSe3
_chemical_formula_sum 'U4 Mn4 Se12'
_cell_volume 392.15882130
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.21949800 0.75000000 1.0
U U1 1 0.50000000 0.28050200 0.25000000 1.0
U U2 1 0.50000000 0.71949800 0.75000000 1.0
U U3 1 0.00000000 0.78050200 0.25000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.00000000 0.07757000 0.25000000 1.0
Se Se9 1 0.50000000 0.42243000 0.75000000 1.0
Se Se10 1 0.00000000 0.36400800 0.46217200 1.0
Se Se11 1 0.50000000 0.13599200 0.53782800 1.0
Se Se12 1 0.50000000 0.13599200 0.96217200 1.0
Se Se13 1 0.00000000 0.36400800 0.03782800 1.0
Se Se14 1 0.50000000 0.57757000 0.25000000 1.0
Se Se15 1 0.00000000 0.92243000 0.75000000 1.0
Se Se16 1 0.50000000 0.86400800 0.46217200 1.0
Se Se17 1 0.00000000 0.63599200 0.53782800 1.0
Se Se18 1 0.00000000 0.63599200 0.96217200 1.0
Se Se19 1 0.50000000 0.86400800 0.03782800 1.0
|
[
[
-3.1712764440416933e-16,
2.4045983964693485,
6.871962
],
[
1.9534420010063704,
3.072896606832159,
2.290654000000002
],
[
0,
0,
4.581308
],
[
0,
0,
0
],
[
-2.4640188295851167e-16,
0.8497785748121967,
2.2906540000000013
],
[
1.9534420010063704,
4.627716428489311,
6.871962000000001
],
[
-5.390261455566675e-16,
3.9877040023235497,
0.3466034380480014
],
[
1.953442001006371,
1.4897910009779571,
8.816012561952
],
[
1.953442001006371,
1.4897910009779571,
4.9279114380480005
],
[
-5.390261455566675e-16,
3.9877040023235497,
4.234704561952001
]
] |
[
[
3.9068840020127413,
0,
1.1067301641000897e-15
],
[
-1.9534420010063709,
5.477495003301507,
3.5609060244788827e-16
],
[
0,
0,
9.162616
]
] |
[
92,
92,
25,
25,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.049024
| 0
| 0.059306
| 63
| 63
|
[
"Mn",
"Se",
"U"
] |
mp-754560
|
mp-754560
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86511000
_cell_length_b 5.87261262
_cell_length_c 8.13857405
_cell_angle_alpha 92.35547746
_cell_angle_beta 90.14100484
_cell_angle_gamma 90.50778045
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.31991580
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.49454700 0.51276300 0.00344100 1
Mn Mn1 1 0.50749200 0.16734700 0.67242000 1
Mn Mn2 1 0.46513400 0.82626400 0.32707800 1
Mn Mn3 1 0.01611500 0.67554700 0.64958500 1
Mn Mn4 1 0.01474600 0.35016300 0.33422100 1
Mn Mn5 1 0.00825400 0.98012500 0.01354800 1
O O6 1 0.20039500 0.63635600 0.42680100 1
O O7 1 0.31208500 0.78337400 0.10755500 1
F F8 1 0.19073200 0.96998800 0.77053700 1
F F9 1 0.20004100 0.28394800 0.09945400 1
F F10 1 0.30533800 0.46919300 0.77239300 1
F F11 1 0.29823600 0.13627100 0.43732400 1
F F12 1 0.67593800 0.86274000 0.55083800 1
F F13 1 0.70896200 0.52773000 0.22306800 1
F F14 1 0.69855600 0.21069800 0.91348000 1
F F15 1 0.81007300 0.36894900 0.56873400 1
F F16 1 0.78838600 0.03423100 0.24469400 1
F F17 1 0.80497000 0.70431300 0.88483100 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86511000
_cell_length_b 5.87261262
_cell_length_c 8.13857405
_cell_angle_alpha 92.35547746
_cell_angle_beta 90.14100484
_cell_angle_gamma 90.50778045
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.31991568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.49454700 0.51276300 0.00344100 1.0
Mn Mn1 1 0.50749200 0.16734700 0.67242000 1.0
Mn Mn2 1 0.46513400 0.82626400 0.32707800 1.0
Mn Mn3 1 0.01611500 0.67554700 0.64958500 1.0
Mn Mn4 1 0.01474600 0.35016300 0.33422100 1.0
Mn Mn5 1 0.00825400 0.98012500 0.01354800 1.0
O O6 1 0.20039500 0.63635600 0.42680100 1.0
O O7 1 0.31208500 0.78337400 0.10755500 1.0
F F8 1 0.19073200 0.96998800 0.77053700 1.0
F F9 1 0.20004100 0.28394800 0.09945400 1.0
F F10 1 0.30533800 0.46919300 0.77239300 1.0
F F11 1 0.29823600 0.13627100 0.43732400 1.0
F F12 1 0.67593800 0.86274000 0.55083800 1.0
F F13 1 0.70896200 0.52773000 0.22306800 1.0
F F14 1 0.69855600 0.21069800 0.91348000 1.0
F F15 1 0.81007300 0.36894900 0.56873400 1.0
F F16 1 0.78838600 0.03423100 0.24469400 1.0
F F17 1 0.80497000 0.70431300 0.88483100 1.0
|
[
[
2.379026862955407,
3.0085930844517756,
-0.10167687468171205
],
[
2.4601879242644222,
0.9818942218993011,
5.426072876819434
],
[
2.2194273911140954,
4.848033411793484,
2.456952369734351
],
[
0.04284079341946473,
3.963714293781228,
5.123452641373508
],
[
0.053308413711492086,
2.054551479398645,
2.6353904546172453
],
[
-0.01143644612798562,
5.750799681135918,
-0.12640041407870337
],
[
0.9414435300100121,
3.7337644503394247,
3.317561313133705
],
[
1.4770871185136782,
4.596380001948903,
0.6825325681713932
],
[
0.8768700110582907,
5.691321699891001,
6.034672471715956
],
[
0.9582717422656982,
1.666040625286756,
0.7384849541156995
],
[
1.4608005401118804,
2.7529498327164443,
6.16927737695191
],
[
1.4437733631156642,
0.7995584474919758,
3.522732601683103
],
[
3.243088868350891,
5.062053224745009,
4.266711891098644
],
[
3.421388414582197,
3.096410677950117,
1.6795940982475213
],
[
3.387450526801469,
1.2362525098492292,
7.375206726471622
],
[
3.921661158302734,
2.1647767290451894,
4.529935217456845
],
[
3.833771106739653,
0.20084746729750144,
1.973758884440857
],
[
3.8791813027694833,
4.13249634058909,
7.02163169535645
]
] |
[
[
4.865095267202329,
0,
-0.01197301739319748
],
[
-0.05263914547988638,
5.86741454522221,
-0.2413600204285575
],
[
0,
0,
8.13857405
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.724139
| 0
| 0.050436
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1212072
|
mp-1212072
|
HoPPd
|
# generated using pymatgen
data_HoPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00349100
_cell_length_b 6.89551900
_cell_length_c 7.74365100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPPd
_chemical_formula_sum 'Ho4 P4 Pd4'
_cell_volume 213.77237756
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.52887900 0.18683500 1
Ho Ho1 1 0.75000000 0.47112100 0.81316500 1
Ho Ho2 1 0.75000000 0.97112100 0.68683500 1
Ho Ho3 1 0.25000000 0.02887900 0.31316500 1
P P4 1 0.25000000 0.75257900 0.87727100 1
P P5 1 0.75000000 0.24742100 0.12272900 1
P P6 1 0.75000000 0.74742100 0.37727100 1
P P7 1 0.25000000 0.25257900 0.62272900 1
Pd Pd8 1 0.25000000 0.64831200 0.56145300 1
Pd Pd9 1 0.75000000 0.35168800 0.43854700 1
Pd Pd10 1 0.75000000 0.85168800 0.06145300 1
Pd Pd11 1 0.25000000 0.14831200 0.93854700 1
|
# generated using pymatgen
data_HoPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00349100
_cell_length_b 6.89551900
_cell_length_c 7.74365100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPPd
_chemical_formula_sum 'Ho4 P4 Pd4'
_cell_volume 213.77237756
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.52887900 0.81316500 1.0
Ho Ho1 1 0.75000000 0.47112100 0.18683500 1.0
Ho Ho2 1 0.75000000 0.97112100 0.31316500 1.0
Ho Ho3 1 0.25000000 0.02887900 0.68683500 1.0
P P4 1 0.25000000 0.75257900 0.12272900 1.0
P P5 1 0.75000000 0.24742100 0.87727100 1.0
P P6 1 0.75000000 0.74742100 0.62272900 1.0
P P7 1 0.25000000 0.25257900 0.37727100 1.0
Pd Pd8 1 0.25000000 0.64831200 0.43854700 1.0
Pd Pd9 1 0.75000000 0.35168800 0.56145300 1.0
Pd Pd10 1 0.75000000 0.85168800 0.93854700 1.0
Pd Pd11 1 0.25000000 0.14831200 0.06145300 1.0
|
[
[
1.0008727499999999,
3.646895193201,
1.4467850345850002
],
[
3.0026182500000003,
3.2486238067990003,
6.296865965415001
],
[
3.00261825,
6.696383306799,
5.318610534585
],
[
1.00087275,
0.199135693201,
2.4250404654150004
],
[
1.0008727499999999,
5.189422793501,
6.793280456421001
],
[
3.0026182500000003,
1.706096206499,
0.9503705435790003
],
[
3.00261825,
5.153855706499,
2.921454956421001
],
[
1.00087275,
1.7416632935010001,
4.822196043579
],
[
1.0008727499999999,
4.470447713928,
4.347696084903
],
[
3.0026182500000003,
2.4250712860720003,
3.3959549150970005
],
[
3.00261825,
5.872830786072,
0.47587058490300055
],
[
1.00087275,
1.022688213928,
7.2677804150970005
]
] |
[
[
4.003491,
0,
2.451431219282618e-16
],
[
-4.222287635904879e-16,
6.895519,
4.222287635904879e-16
],
[
0,
0,
7.743651
]
] |
[
67,
67,
67,
67,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] | -1.271977
| 0.019
| 0
| 62
| 62
|
[
"Ho",
"P",
"Pd"
] |
mp-1026933
|
mp-1026933
|
TeMo2SeS2
|
# generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30794713
_cell_length_b 3.30794713
_cell_length_c 37.55735000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998264
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2SeS2
_chemical_formula_sum 'Te2 Mo4 Se2 S4'
_cell_volume 355.91211311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.70849700 1
Te Te1 1 0.33333300 0.66666700 0.60659000 1
Mo Mo2 1 0.33333300 0.66666700 0.09390700 1
Mo Mo3 1 0.33333300 0.66666700 0.46964100 1
Mo Mo4 1 0.66666700 0.33333300 0.28180100 1
Mo Mo5 1 0.66666700 0.33333300 0.65757300 1
Se Se6 1 0.66666700 0.33333300 0.04916800 1
Se Se7 1 0.66666700 0.33333300 0.13867800 1
S S8 1 0.33333300 0.66666700 0.32248500 1
S S9 1 0.66666700 0.33333300 0.42903300 1
S S10 1 0.66666700 0.33333300 0.51024800 1
S S11 1 0.33333300 0.66666700 0.24112700 1
|
# generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30794713
_cell_length_b 3.30794713
_cell_length_c 37.55735000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2SeS2
_chemical_formula_sum 'Te2 Mo4 Se2 S4'
_cell_volume 355.91205043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.70849700 1.0
Te Te1 1 0.33333333 0.66666667 0.60659000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09390700 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46964100 1.0
Mo Mo4 1 0.66666667 0.33333333 0.28180100 1.0
Mo Mo5 1 0.66666667 0.33333333 0.65757300 1.0
Se Se6 1 0.66666667 0.33333333 0.04916800 1.0
Se Se7 1 0.66666667 0.33333333 0.13867800 1.0
S S8 1 0.33333333 0.66666667 0.32248500 1.0
S S9 1 0.66666667 0.33333333 0.42903300 1.0
S S10 1 0.66666667 0.33333333 0.51024800 1.0
S S11 1 0.33333333 0.66666667 0.24112700 1.0
|
[
[
1.6539739989965372,
0.9549219994625876,
10.948080197049999
],
[
1.6539739989965372,
0.9549219994625876,
14.775437063500002
],
[
1.6539739989965372,
0.9549219994625876,
34.030451933550005
],
[
1.6539739989965372,
0.9549219994625876,
19.918878588650003
],
[
1.7082246713396315e-16,
1.9098439989251748,
26.97365121265
],
[
1.7082246713396315e-16,
1.9098439989251748,
12.860650688450002
],
[
1.7082246713396315e-16,
1.9098439989251748,
35.7107302152
],
[
1.7082246713396315e-16,
1.9098439989251748,
32.3489718167
],
[
1.6539739989965372,
0.9549219994625876,
25.445667985250005
],
[
1.7082246713396315e-16,
1.9098439989251748,
21.44400745745
],
[
1.7082246713396315e-16,
1.9098439989251748,
18.393787277199998
],
[
1.6539739989965372,
0.9549219994625876,
28.50125886655
]
] |
[
[
3.3079479979930753,
0,
9.370654027013265e-16
],
[
-1.6539739989965379,
2.864765998387763,
2.0255334322515868e-16
],
[
0,
0,
37.55735
]
] |
[
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.934776
| 0
| 0.052111
| 156
| 156
|
[
"Mo",
"S",
"Se",
"Te"
] |
mp-1217189
|
mp-1217189
|
Ti5Mn7
|
# generated using pymatgen
data_Ti5Mn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80413975
_cell_length_b 4.80413975
_cell_length_c 7.90915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999662
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Mn7
_chemical_formula_sum 'Ti5 Mn7'
_cell_volume 158.08538605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.07061400 1
Ti Ti1 1 0.33333300 0.66666700 0.92938600 1
Ti Ti2 1 0.33333300 0.66666700 0.55999600 1
Ti Ti3 1 0.66666700 0.33333300 0.44000400 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.65340500 0.82670200 0.25707700 1
Mn Mn6 1 0.17329800 0.82670200 0.25707700 1
Mn Mn7 1 0.17329800 0.34659500 0.25707700 1
Mn Mn8 1 0.34659500 0.17329800 0.74292300 1
Mn Mn9 1 0.82670200 0.17329800 0.74292300 1
Mn Mn10 1 0.82670200 0.65340500 0.74292300 1
Mn Mn11 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ti5Mn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80413975
_cell_length_b 4.80413975
_cell_length_c 7.90915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Mn7
_chemical_formula_sum 'Ti5 Mn7'
_cell_volume 158.08538037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.07061400 1.0
Ti Ti1 1 0.33333333 0.66666667 0.92938600 1.0
Ti Ti2 1 0.33333333 0.66666667 0.55999600 1.0
Ti Ti3 1 0.66666667 0.33333333 0.44000400 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.65340500 0.82670250 0.25707700 1.0
Mn Mn6 1 0.17329750 0.82670250 0.25707700 1.0
Mn Mn7 1 0.17329750 0.34659500 0.25707700 1.0
Mn Mn8 1 0.34659500 0.17329750 0.74292300 1.0
Mn Mn9 1 0.82670250 0.17329750 0.74292300 1.0
Mn Mn10 1 0.82670250 0.65340500 0.74292300 1.0
Mn Mn11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-7.252691041174991e-16,
2.7736713306526743,
7.3506532819000014
],
[
2.4020699977185824,
1.3868356653263372,
0.5584967181000007
],
[
2.4020699977185824,
1.3868356653263372,
3.4800576366000007
],
[
-7.252691041174991e-16,
2.7736713306526743,
4.429092363400001
],
[
0,
0,
0
],
[
1.248819377323907,
0.7210033808821749,
5.87588944545
],
[
2.402069997718582,
2.718491913200671,
5.875889445450001
],
[
3.5553206181132584,
0.7210033808821747,
5.875889445450001
],
[
1.1532506203946746,
3.4395036150968368,
2.0332605545500013
],
[
-4.868488181186005e-16,
1.4420150827783413,
2.0332605545500004
],
[
-1.1532506203946773,
3.4395036150968377,
2.0332605545500004
],
[
0,
0,
3.954575
]
] |
[
[
4.804139995437166,
0,
1.3609021006947824e-15
],
[
-2.402069997718584,
4.160506995979012,
2.941687183747033e-16
],
[
0,
0,
7.90915
]
] |
[
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25
] |
[
1,
1,
1
] | -0.240954
| 0
| 0.019533
| 164
| 164
|
[
"Mn",
"Ti"
] |
mp-7931
|
mp-7931
|
SrP
|
# generated using pymatgen
data_SrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10038595
_cell_length_b 8.10038595
_cell_length_c 6.05051700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999960
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrP
_chemical_formula_sum 'Sr6 P6'
_cell_volume 343.82269686
_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
Sr Sr0 1 0.00000000 0.64087400 0.50000000 1
Sr Sr1 1 0.35912600 0.35912600 0.50000000 1
Sr Sr2 1 0.64087400 0.00000000 0.50000000 1
Sr Sr3 1 0.00000000 0.30574900 0.00000000 1
Sr Sr4 1 0.69425100 0.69425100 0.00000000 1
Sr Sr5 1 0.30574900 0.00000000 0.00000000 1
P P6 1 0.66666700 0.33333300 0.19186300 1
P P7 1 0.66666700 0.33333300 0.80813700 1
P P8 1 0.33333300 0.66666700 0.80813700 1
P P9 1 0.33333300 0.66666700 0.19186300 1
P P10 1 0.00000000 0.00000000 0.68687400 1
P P11 1 0.00000000 0.00000000 0.31312600 1
|
# generated using pymatgen
data_SrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10038595
_cell_length_b 8.10038595
_cell_length_c 6.05051700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrP
_chemical_formula_sum 'Sr6 P6'
_cell_volume 343.82269538
_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
Sr Sr0 1 0.00000000 0.64087400 0.50000000 1.0
Sr Sr1 1 0.35912600 0.35912600 0.50000000 1.0
Sr Sr2 1 0.64087400 0.00000000 0.50000000 1.0
Sr Sr3 1 0.00000000 0.30574900 0.00000000 1.0
Sr Sr4 1 0.69425100 0.69425100 0.00000000 1.0
Sr Sr5 1 0.30574900 0.00000000 0.00000000 1.0
P P6 1 0.66666667 0.33333333 0.19186300 1.0
P P7 1 0.66666667 0.33333333 0.80813700 1.0
P P8 1 0.33333333 0.66666667 0.80813700 1.0
P P9 1 0.33333333 0.66666667 0.19186300 1.0
P P10 1 0.00000000 0.00000000 0.68687400 1.0
P P11 1 0.00000000 0.00000000 0.31312600 1.0
|
[
[
3.0252585000000027,
7.015140041434224,
1.1411337213453838
],
[
3.025258500000002,
4.495820858914116,
-2.595663404046901
],
[
3.025258500000001,
2.519319182520106,
1.4545295847516824
],
[
2.6857945581224173e-15,
7.015140041434224,
-1.573508120148367
],
[
6.050517000000001,
2.144872052528473,
6.862043483112693
],
[
6.050517000000002,
4.870267988905751,
2.81185048908584
],
[
4.889646656829001,
2.3383800138114075,
4.0501929586750265
],
[
1.160870343171001,
2.3383800138114075,
4.0501929586750265
],
[
1.160870343171002,
4.676760027622817,
-3.264994511419054e-8
],
[
4.889646656829002,
4.676760027622817,
-3.264994467010133e-8
],
[
1.8945741861420002,
0,
1.160092106403001e-16
],
[
4.155942813858,
0,
2.544781032215322e-16
]
] |
[
[
6.050517,
0,
3.704873138618323e-16
],
[
2.6857945581224173e-15,
7.015140041434224,
-4.050193023974917
],
[
0,
0,
8.10038595
]
] |
[
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.047036
| 0.7473
| 0
| 189
| 189
|
[
"Sr",
"P"
] |
mp-9518
|
mp-9518
|
NdZnPO
|
# generated using pymatgen
data_NdZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66105905
_cell_length_b 10.66105905
_cell_length_c 10.66105900
_cell_angle_alpha 21.63784320
_cell_angle_beta 21.63784320
_cell_angle_gamma 21.63784822
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZnPO
_chemical_formula_sum 'Nd2 Zn2 P2 O2'
_cell_volume 144.37704005
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61869500 0.61869500 0.61869500 1
Nd Nd1 1 0.38130500 0.38130500 0.38130500 1
Zn Zn2 1 0.19612300 0.19612300 0.19612300 1
Zn Zn3 1 0.80387700 0.80387700 0.80387700 1
P P4 1 0.11418000 0.11418000 0.11418000 1
P P5 1 0.88582000 0.88582000 0.88582000 1
O O6 1 0.69493300 0.69493300 0.69493300 1
O O7 1 0.30506700 0.30506700 0.30506700 1
|
# generated using pymatgen
data_NdZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00228354
_cell_length_b 4.00228354
_cell_length_c 31.22288905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZnPO
_chemical_formula_sum 'Nd6 Zn6 P6 O6'
_cell_volume 433.13115393
_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
Nd Nd0 1 0.33333333 0.66666667 0.28536167 1.0
Nd Nd1 1 0.33333333 0.66666667 0.04797167 1.0
Nd Nd2 1 0.00000000 0.00000000 0.61869500 1.0
Nd Nd3 1 0.00000000 0.00000000 0.38130500 1.0
Nd Nd4 1 0.66666667 0.33333333 0.95202833 1.0
Nd Nd5 1 0.66666667 0.33333333 0.71463833 1.0
Zn Zn6 1 0.00000000 0.00000000 0.19612300 1.0
Zn Zn7 1 0.66666667 0.33333333 0.13721033 1.0
Zn Zn8 1 0.66666667 0.33333333 0.52945633 1.0
Zn Zn9 1 0.33333333 0.66666667 0.47054367 1.0
Zn Zn10 1 0.33333333 0.66666667 0.86278967 1.0
Zn Zn11 1 0.00000000 0.00000000 0.80387700 1.0
P P12 1 0.00000000 0.00000000 0.11418000 1.0
P P13 1 0.66666667 0.33333333 0.21915333 1.0
P P14 1 0.66666667 0.33333333 0.44751333 1.0
P P15 1 0.33333333 0.66666667 0.55248667 1.0
P P16 1 0.33333333 0.66666667 0.78084667 1.0
P P17 1 0.00000000 0.00000000 0.88582000 1.0
O O18 1 0.66666667 0.33333333 0.02826633 1.0
O O19 1 0.00000000 0.00000000 0.30506700 1.0
O O20 1 0.33333333 0.66666667 0.36159967 1.0
O O21 1 0.66666667 0.33333333 0.63840033 1.0
O O22 1 0.00000000 0.00000000 0.69493300 1.0
O O23 1 0.33333333 0.66666667 0.97173367 1.0
|
[
[
3.603856126143372,
2.1313534050664606,
2.4638771445606977
],
[
2.2210755868062595,
1.3135643735909726,
9.699684443266419
],
[
1.1424030823388205,
0.6756276095036319,
4.683097692261418
],
[
4.68252863061081,
2.7692901691538,
7.4804638955657
],
[
0.6650907029845888,
0.39334071196710574,
7.180775595618099
],
[
5.159841009965042,
3.051577066690328,
4.982785992209017
],
[
4.047937270075226,
2.393987046675746,
10.801150488725458
],
[
1.776994442874405,
1.050930731981687,
1.3624110991016567
]
] |
[
[
3.931143764348573,
0,
0.7512512939135582
],
[
1.893787948601058,
3.444917778657433,
0.7512512939135582
],
[
0,
0,
10.661059
]
] |
[
60,
60,
30,
30,
15,
15,
8,
8
] |
[
1,
1,
1
] | -1.993019
| 1.2438
| 0
| 166
| 166
|
[
"Nd",
"O",
"P",
"Zn"
] |
mp-1189061
|
mp-1189061
|
Y3MnAu5
|
# generated using pymatgen
data_Y3MnAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86042948
_cell_length_b 7.86042948
_cell_length_c 7.86042939
_cell_angle_alpha 66.13222266
_cell_angle_beta 66.13222266
_cell_angle_gamma 66.13221424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3MnAu5
_chemical_formula_sum 'Y6 Mn2 Au10'
_cell_volume 388.93545435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89072300 0.19171700 0.62093400 1
Y Y1 1 0.62093400 0.89072300 0.19171700 1
Y Y2 1 0.19171700 0.62093400 0.89072300 1
Y Y3 1 0.10927700 0.80828300 0.37906600 1
Y Y4 1 0.37906600 0.10927700 0.80828300 1
Y Y5 1 0.80828300 0.37906600 0.10927700 1
Mn Mn6 1 0.65475500 0.65475500 0.65475500 1
Mn Mn7 1 0.34524500 0.34524500 0.34524500 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
Au Au9 1 0.50000000 0.50000000 0.50000000 1
Au Au10 1 0.80210500 0.80210500 0.80210500 1
Au Au11 1 0.19789500 0.19789500 0.19789500 1
Au Au12 1 0.94142200 0.55201500 0.31717900 1
Au Au13 1 0.31717900 0.94142200 0.55201500 1
Au Au14 1 0.55201500 0.31717900 0.94142200 1
Au Au15 1 0.05857800 0.44798500 0.68282100 1
Au Au16 1 0.68282100 0.05857800 0.44798500 1
Au Au17 1 0.44798500 0.68282100 0.05857800 1
|
# generated using pymatgen
data_Y3MnAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57740045
_cell_length_b 8.57740045
_cell_length_c 18.31288499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3MnAu5
_chemical_formula_sum 'Y18 Mn6 Au30'
_cell_volume 1166.80631970
_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 0.65626500 0.61352400 0.23445800 1.0
Y Y1 1 0.38647600 0.04274100 0.23445800 1.0
Y Y2 1 0.95725900 0.34373500 0.23445800 1.0
Y Y3 1 0.01040167 0.71980933 0.09887533 1.0
Y Y4 1 0.28019067 0.29059233 0.09887533 1.0
Y Y5 1 0.70940767 0.98959833 0.09887533 1.0
Y Y6 1 0.32293167 0.94685733 0.56779133 1.0
Y Y7 1 0.05314267 0.37607433 0.56779133 1.0
Y Y8 1 0.62392567 0.67706833 0.56779133 1.0
Y Y9 1 0.67706833 0.05314267 0.43220867 1.0
Y Y10 1 0.94685733 0.62392567 0.43220867 1.0
Y Y11 1 0.37607433 0.32293167 0.43220867 1.0
Y Y12 1 0.98959833 0.28019067 0.90112467 1.0
Y Y13 1 0.71980933 0.70940767 0.90112467 1.0
Y Y14 1 0.29059233 0.01040167 0.90112467 1.0
Y Y15 1 0.34373500 0.38647600 0.76554200 1.0
Y Y16 1 0.61352400 0.95725900 0.76554200 1.0
Y Y17 1 0.04274100 0.65626500 0.76554200 1.0
Mn Mn18 1 0.33333333 0.66666667 0.32142167 1.0
Mn Mn19 1 0.33333333 0.66666667 0.01191167 1.0
Mn Mn20 1 0.00000000 0.00000000 0.65475500 1.0
Mn Mn21 1 0.00000000 0.00000000 0.34524500 1.0
Mn Mn22 1 0.66666667 0.33333333 0.98808833 1.0
Mn Mn23 1 0.66666667 0.33333333 0.67857833 1.0
Au Au24 1 0.00000000 0.00000000 0.00000000 1.0
Au Au25 1 0.33333333 0.66666667 0.16666667 1.0
Au Au26 1 0.33333333 0.66666667 0.46877167 1.0
Au Au27 1 0.33333333 0.66666667 0.86456167 1.0
Au Au28 1 0.67121667 0.95302633 0.27020533 1.0
Au Au29 1 0.04697367 0.71819033 0.27020533 1.0
Au Au30 1 0.28180967 0.32878333 0.27020533 1.0
Au Au31 1 0.99545000 0.38030700 0.06312800 1.0
Au Au32 1 0.61969300 0.61514300 0.06312800 1.0
Au Au33 1 0.38485700 0.00455000 0.06312800 1.0
Au Au34 1 0.66666667 0.33333333 0.33333333 1.0
Au Au35 1 1.00000000 0.00000000 0.50000000 1.0
Au Au36 1 0.00000000 0.00000000 0.80210500 1.0
Au Au37 1 0.00000000 0.00000000 0.19789500 1.0
Au Au38 1 0.33788333 0.28635967 0.60353867 1.0
Au Au39 1 0.71364033 0.05152367 0.60353867 1.0
Au Au40 1 0.94847633 0.66211667 0.60353867 1.0
Au Au41 1 0.66211667 0.71364033 0.39646133 1.0
Au Au42 1 0.28635967 0.94847633 0.39646133 1.0
Au Au43 1 0.05152367 0.33788333 0.39646133 1.0
Au Au44 1 0.33333333 0.66666667 0.66666667 1.0
Au Au45 1 0.66666667 0.33333333 0.83333333 1.0
Au Au46 1 0.66666667 0.33333333 0.13543833 1.0
Au Au47 1 0.66666667 0.33333333 0.53122833 1.0
Au Au48 1 0.00455000 0.61969300 0.93687200 1.0
Au Au49 1 0.38030700 0.38485700 0.93687200 1.0
Au Au50 1 0.61514300 0.99545000 0.93687200 1.0
Au Au51 1 0.32878333 0.04697367 0.72979467 1.0
Au Au52 1 0.95302633 0.28180967 0.72979467 1.0
Au Au53 1 0.71819033 0.67121667 0.72979467 1.0
|
[
[
6.03639396362653,
0.7522093910486489,
5.8979621976676935
],
[
1.5704361302503886,
2.6093048402431185,
7.906648229297761
],
[
4.398514908229434,
5.563824622061142,
4.635380809261723
],
[
3.222517242925208,
6.131301238348655,
8.323556757086552
],
[
7.688475076301348,
4.274205789154186,
6.314870725456484
],
[
4.860396298322303,
1.3196860073361631,
9.586138145492521
],
[
3.196592799505955,
2.3764976272462732,
4.909908311534129
],
[
6.062318407045782,
4.507013002151032,
9.311610643220115
],
[
0,
0,
0
],
[
4.6294556032758685,
3.441755314698652,
7.110759477377122
],
[
1.8322922332205565,
1.36221233600458,
2.814367493551091
],
[
7.426618973331181,
5.521298293392725,
11.407151461203153
],
[
3.3415111371260724,
0.40322228564883544,
6.9784125631044915
],
[
1.834983871703429,
4.700205611475697,
5.879407181388764
],
[
5.83590583766383,
3.0837095093105513,
4.057027355988165
],
[
5.917400069425664,
6.480288343748469,
7.243106391649752
],
[
7.423927334848308,
2.1833050179216076,
8.342111773365477
],
[
3.4230053688879063,
3.7998011200867525,
10.164491598766078
]
] |
[
[
7.188218589980881,
0,
3.1805447823771225
],
[
2.0706926165708563,
6.883510629397304,
3.1805447823771225
],
[
0,
0,
7.86042939
]
] |
[
39,
39,
39,
39,
39,
39,
25,
25,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.704604
| 0
| 0.064579
| 148
| 148
|
[
"Au",
"Mn",
"Y"
] |
mp-19859
|
mp-19859
|
CuMoF6
|
# generated using pymatgen
data_CuMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02470600
_cell_length_b 5.18833913
_cell_length_c 5.54909053
_cell_angle_alpha 62.15547231
_cell_angle_beta 65.50153575
_cell_angle_gamma 62.78085333
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuMoF6
_chemical_formula_sum 'Cu1 Mo1 F6'
_cell_volume 109.96936458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.24991600 0.88943800 0.24226500 1
F F3 1 0.75008400 0.11056200 0.75773500 1
F F4 1 0.41251100 0.72718900 0.73611700 1
F F5 1 0.58748900 0.27281100 0.26388300 1
F F6 1 0.87295800 0.62525300 0.25199900 1
F F7 1 0.12704200 0.37474700 0.74800100 1
|
# generated using pymatgen
data_CuMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02470600
_cell_length_b 5.18833913
_cell_length_c 5.54909053
_cell_angle_alpha 62.15547231
_cell_angle_beta 65.50153575
_cell_angle_gamma 62.78085333
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuMoF6
_chemical_formula_sum 'Cu1 Mo1 F6'
_cell_volume 109.96936451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.24991600 0.88943800 0.24226500 1.0
F F3 1 0.75008400 0.11056200 0.75773500 1.0
F F4 1 0.41251100 0.72718900 0.73611700 1.0
F F5 1 0.58748900 0.27281100 0.26388300 1.0
F F6 1 0.87295800 0.62525300 0.25199900 1.0
F F7 1 0.12704200 0.37474700 0.74800100 1.0
|
[
[
0,
0,
0
],
[
3.0379738862537824,
2.167110419828065,
5.028008840019014
],
[
2.480064442386004,
3.8550207151820683,
4.020481639354082
],
[
3.59588333012156,
0.47920012447406096,
6.0355360406839464
],
[
2.979546411558355,
3.151797718168701,
6.706508080031101
],
[
3.09640136094921,
1.1824231214874286,
3.349509600006927
],
[
4.931596970665995,
2.7099845826575137,
4.732450416066292
],
[
1.1443508018415693,
1.6242362569986155,
5.323567263971736
]
] |
[
[
4.572343707483994,
0,
2.083589068666741
],
[
1.5036040650235702,
4.33422083965613,
2.423338081371287
],
[
0,
0,
5.54909053
]
] |
[
29,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.388081
| 0
| 0
| 2
| 2
|
[
"Cu",
"F",
"Mo"
] |
mp-1217893
|
mp-1217893
|
TaNbAl6
|
# generated using pymatgen
data_TaNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85661300
_cell_length_b 3.85661300
_cell_length_c 8.59753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbAl6
_chemical_formula_sum 'Ta1 Nb1 Al6'
_cell_volume 127.87511099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.25045100 1
Al Al5 1 0.50000000 0.00000000 0.74954900 1
Al Al6 1 0.50000000 0.00000000 0.25045100 1
Al Al7 1 0.00000000 0.50000000 0.74954900 1
|
# generated using pymatgen
data_TaNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85661300
_cell_length_b 3.85661300
_cell_length_c 8.59753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbAl6
_chemical_formula_sum 'Ta1 Nb1 Al6'
_cell_volume 127.87511099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Al Al4 1 0.00000000 0.50000000 0.25045100 1.0
Al Al5 1 0.50000000 0.00000000 0.74954900 1.0
Al Al6 1 0.50000000 0.00000000 0.25045100 1.0
Al Al7 1 0.00000000 0.50000000 0.74954900 1.0
|
[
[
1.9283064999999997,
1.9283065,
4.298767
],
[
0,
0,
0
],
[
1.9283064999999997,
1.9283065,
2.3614943830000357e-16
],
[
0,
0,
4.298767
],
[
-1.1807471915000178e-16,
1.9283065,
2.153260987834
],
[
1.9283065,
0,
6.444273012166
],
[
1.9283065,
0,
2.153260987834
],
[
-1.1807471915000178e-16,
1.9283065,
6.444273012166
]
] |
[
[
3.856613,
0,
2.3614943830000357e-16
],
[
-2.3614943830000357e-16,
3.856613,
2.3614943830000357e-16
],
[
0,
0,
8.597534
]
] |
[
73,
41,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.375482
| 0
| 0
| 123
| 123
|
[
"Al",
"Nb",
"Ta"
] |
mp-1215582
|
mp-1215582
|
ZnNi4
|
# generated using pymatgen
data_ZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25721822
_cell_length_b 10.25721822
_cell_length_c 10.25721808
_cell_angle_alpha 14.16264361
_cell_angle_beta 14.16264361
_cell_angle_gamma 14.16264271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4
_chemical_formula_sum 'Zn1 Ni4'
_cell_volume 56.23478686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.59868600 0.59868600 0.59868600 1
Ni Ni2 1 0.19941800 0.19941800 0.19941800 1
Ni Ni3 1 0.80058200 0.80058200 0.80058200 1
Ni Ni4 1 0.40131400 0.40131400 0.40131400 1
|
# generated using pymatgen
data_ZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52897807
_cell_length_b 2.52897807
_cell_length_c 30.45829167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4
_chemical_formula_sum 'Zn3 Ni12'
_cell_volume 168.70435755
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.33333333 1.0
Zn Zn2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.66666667 0.33333333 0.93201933 1.0
Ni Ni4 1 0.33333333 0.66666667 0.86608467 1.0
Ni Ni5 1 0.00000000 0.00000000 0.80058200 1.0
Ni Ni6 1 0.66666667 0.33333333 0.73464733 1.0
Ni Ni7 1 0.33333333 0.66666667 0.26535267 1.0
Ni Ni8 1 0.00000000 0.00000000 0.19941800 1.0
Ni Ni9 1 0.66666667 0.33333333 0.13391533 1.0
Ni Ni10 1 0.33333333 0.66666667 0.06798067 1.0
Ni Ni11 1 0.00000000 0.00000000 0.59868600 1.0
Ni Ni12 1 0.66666667 0.33333333 0.53275133 1.0
Ni Ni13 1 0.33333333 0.66666667 0.46724867 1.0
Ni Ni14 1 0.00000000 0.00000000 0.40131400 1.0
|
[
[
0,
0,
0
],
[
2.242178919261208,
1.307840878711825,
2.4651788421031564
],
[
0.7468536690706508,
0.4356323888498389,
4.245140303301776
],
[
2.9983131116143964,
1.7488865053815692,
6.635612104261916
],
[
1.502987861423839,
0.8766780155195834,
8.415573565460535
]
] |
[
[
2.5096875673668,
0,
0.3117671637818472
],
[
1.2354792133182468,
2.184518894231408,
0.3117671637818472
],
[
0,
0,
10.25721808
]
] |
[
30,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.029161
| 0
| 0.072827
| 166
| 166
|
[
"Ni",
"Zn"
] |
mp-1078114
|
mp-1078114
|
ReCl6
|
# generated using pymatgen
data_ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73624310
_cell_length_b 6.73624310
_cell_length_c 6.73624339
_cell_angle_alpha 55.26967821
_cell_angle_beta 55.26967821
_cell_angle_gamma 55.26967723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReCl6
_chemical_formula_sum 'Re1 Cl6'
_cell_volume 192.37954472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.37634800 0.77410000 0.08278300 1
Cl Cl2 1 0.77410000 0.08278300 0.37634800 1
Cl Cl3 1 0.08278300 0.37634800 0.77410000 1
Cl Cl4 1 0.62365200 0.22590000 0.91721700 1
Cl Cl5 1 0.22590000 0.91721700 0.62365200 1
Cl Cl6 1 0.91721700 0.62365200 0.22590000 1
|
# generated using pymatgen
data_ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24900812
_cell_length_b 6.24900812
_cell_length_c 17.06582675
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReCl6
_chemical_formula_sum 'Re3 Cl18'
_cell_volume 577.13862688
_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
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
Re Re1 1 0.66666667 0.33333333 0.33333333 1.0
Re Re2 1 0.33333333 0.66666667 0.66666667 1.0
Cl Cl3 1 0.66162733 0.63193767 0.25558967 1.0
Cl Cl4 1 0.36806233 0.02968967 0.25558967 1.0
Cl Cl5 1 0.97031033 0.33837267 0.25558967 1.0
Cl Cl6 1 0.00503933 0.70139567 0.07774367 1.0
Cl Cl7 1 0.29860433 0.30364367 0.07774367 1.0
Cl Cl8 1 0.69635633 0.99496067 0.07774367 1.0
Cl Cl9 1 0.32829400 0.96527100 0.58892300 1.0
Cl Cl10 1 0.03472900 0.36302300 0.58892300 1.0
Cl Cl11 1 0.63697700 0.67170600 0.58892300 1.0
Cl Cl12 1 0.67170600 0.03472900 0.41107700 1.0
Cl Cl13 1 0.96527100 0.63697700 0.41107700 1.0
Cl Cl14 1 0.36302300 0.32829400 0.41107700 1.0
Cl Cl15 1 0.99496067 0.29860433 0.92225633 1.0
Cl Cl16 1 0.70139567 0.69635633 0.92225633 1.0
Cl Cl17 1 0.30364367 0.00503933 0.92225633 1.0
Cl Cl18 1 0.33837267 0.36806233 0.74441033 1.0
Cl Cl19 1 0.63193767 0.97031033 0.74441033 1.0
Cl Cl20 1 0.02968967 0.66162733 0.74441033 1.0
|
[
[
0,
0,
0
],
[
5.041712771812551,
1.941441482668151,
8.499725093984743
],
[
2.01369061425834,
3.993298361445831,
7.648824655611658
],
[
2.249847399619353,
0.42704717511377105,
6.495937386476129
],
[
2.503711228792562,
3.217192235773693,
4.033533869214277
],
[
5.531733386346772,
1.1653353569960128,
4.88443430758736
],
[
5.295576600985759,
4.7315865433280715,
6.03732157672289
]
] |
[
[
5.536131911424249,
0,
2.89850778659951
],
[
2.009292089180864,
5.158633718441843,
2.89850778659951
],
[
0,
0,
6.73624339
]
] |
[
75,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.061325
| 0
| 0
| 148
| 148
|
[
"Cl",
"Re"
] |
mp-1184143
|
mp-1184143
|
DyTm3
|
# generated using pymatgen
data_DyTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12529347
_cell_length_b 7.12529347
_cell_length_c 5.57408900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999507
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTm3
_chemical_formula_sum 'Dy2 Tm6'
_cell_volume 245.08123750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Dy Dy1 1 0.66666700 0.33333300 0.25000000 1
Tm Tm2 1 0.16620200 0.33240400 0.25000000 1
Tm Tm3 1 0.66759600 0.83379800 0.25000000 1
Tm Tm4 1 0.16620200 0.83379800 0.25000000 1
Tm Tm5 1 0.83379800 0.66759600 0.75000000 1
Tm Tm6 1 0.33240400 0.16620200 0.75000000 1
Tm Tm7 1 0.83379800 0.16620200 0.75000000 1
|
# generated using pymatgen
data_DyTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12529347
_cell_length_b 7.12529347
_cell_length_c 5.57408900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTm3
_chemical_formula_sum 'Dy2 Tm6'
_cell_volume 245.08122540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.25000000 1.0
Tm Tm2 1 0.16620200 0.33240400 0.25000000 1.0
Tm Tm3 1 0.66759600 0.83379800 0.25000000 1.0
Tm Tm4 1 0.16620200 0.83379800 0.25000000 1.0
Tm Tm5 1 0.83379800 0.66759600 0.75000000 1.0
Tm Tm6 1 0.33240400 0.16620200 0.75000000 1.0
Tm Tm7 1 0.83379800 0.16620200 0.75000000 1.0
|
[
[
1.3935222500000015,
4.113790307324224,
-3.539699734642131e-7
],
[
4.1805667500000006,
2.0568951536621114,
3.5626465580150133
],
[
4.180566750000001,
5.145105195999485,
-1.7862901397577737
],
[
4.1805667500000006,
2.051160529973702,
-1.7649155229407584e-7
],
[
4.180566750000001,
5.145105195999485,
1.7862892543394069
],
[
1.3935222500000004,
1.0255802649868502,
5.348936343802813
],
[
1.3935222500000022,
4.119524931012633,
3.562646380536593
],
[
1.3935222500000004,
1.0255802649868502,
1.776356949705633
]
] |
[
[
5.574089,
0,
3.4131451260062354e-16
],
[
2.36248932068559e-15,
6.170685460986336,
-3.56264726595496
],
[
0,
0,
7.12529347
]
] |
[
66,
66,
69,
69,
69,
69,
69,
69
] |
[
1,
1,
1
] | 0.008268
| 0
| 0.008268
| 194
| 194
|
[
"Dy",
"Tm"
] |
mp-1225357
|
mp-1225357
|
DyAl7Fe5
|
# generated using pymatgen
data_DyAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60887301
_cell_length_b 6.60887301
_cell_length_c 6.60887301
_cell_angle_alpha 135.38647965
_cell_angle_beta 98.40597345
_cell_angle_gamma 98.16090259
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl7Fe5
_chemical_formula_sum 'Dy1 Al7 Fe5'
_cell_volume 187.55806718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00482200 0.00000000 0.00482200 1
Al Al1 1 0.65981500 0.00000000 0.65981500 1
Al Al2 1 0.33931000 0.00000000 0.33931000 1
Al Al3 1 0.33434100 0.34269700 0.99164400 1
Al Al4 1 0.64894600 0.65730300 0.99164400 1
Al Al5 1 0.77463400 0.50000000 0.27463400 1
Al Al6 1 0.79297600 0.28850700 0.50446900 1
Al Al7 1 0.21596200 0.71149300 0.50446900 1
Fe Fe8 1 0.49895200 0.49818500 0.49610500 1
Fe Fe9 1 0.49895200 0.00284700 0.00076700 1
Fe Fe10 1 0.99792000 0.99715300 0.49610500 1
Fe Fe11 1 0.99792000 0.50181500 0.00076700 1
Fe Fe12 1 0.23544900 0.50000000 0.73544900 1
|
# generated using pymatgen
data_DyAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01699800
_cell_length_b 8.63622599
_cell_length_c 8.65760599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAl7Fe5
_chemical_formula_sum 'Dy2 Al14 Fe10'
_cell_volume 375.11613351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00482200 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50482200 0.50000000 1.0
Al Al2 1 0.00000000 0.65981500 0.00000000 1.0
Al Al3 1 0.00000000 0.33931000 0.00000000 1.0
Al Al4 1 0.50000000 0.49164400 0.84269700 1.0
Al Al5 1 0.50000000 0.49164400 0.15730300 1.0
Al Al6 1 0.50000000 0.77463400 0.00000000 1.0
Al Al7 1 0.00000000 0.50446900 0.28850700 1.0
Al Al8 1 0.00000000 0.50446900 0.71149300 1.0
Al Al9 1 0.50000000 0.15981500 0.50000000 1.0
Al Al10 1 0.50000000 0.83931000 0.50000000 1.0
Al Al11 1 0.00000000 0.99164400 0.34269700 1.0
Al Al12 1 0.00000000 0.99164400 0.65730300 1.0
Al Al13 1 0.00000000 0.27463400 0.50000000 1.0
Al Al14 1 0.50000000 0.00446900 0.78850700 1.0
Al Al15 1 0.50000000 0.00446900 0.21149300 1.0
Fe Fe16 1 0.25233100 0.74843600 0.75051600 1.0
Fe Fe17 1 0.74766900 0.74843600 0.75051600 1.0
Fe Fe18 1 0.25233100 0.74843600 0.24948400 1.0
Fe Fe19 1 0.74766900 0.74843600 0.24948400 1.0
Fe Fe20 1 0.50000000 0.23544900 0.00000000 1.0
Fe Fe21 1 0.75233100 0.24843600 0.25051600 1.0
Fe Fe22 1 0.24766900 0.24843600 0.25051600 1.0
Fe Fe23 1 0.75233100 0.24843600 0.74948400 1.0
Fe Fe24 1 0.24766900 0.24843600 0.74948400 1.0
Fe Fe25 1 0.00000000 0.73544900 0.50000000 1.0
|
[
[
2.3376766786568868,
6.084795865013264,
7.519816327876573
],
[
3.8540097640345805,
2.0799859737047415,
3.823856407833354
],
[
3.1120288031251087,
4.039642938304116,
5.632385100771221
],
[
5.4194954257351,
2.146435956985084,
6.6169633985871
],
[
6.151430553886073,
4.070024790247437,
4.832927356277167
],
[
1.7990446797027249,
1.3779505826239924,
2.223822591552131
],
[
4.165593463529008,
4.7938270142761095,
3.0643920947667915
],
[
2.8231625625452197,
1.2658024787108504,
6.336477135515139
],
[
2.307535635812761,
0.012717700149347796,
4.258036021804069
],
[
0.008399217577466225,
0.012717700149347786,
3.314774542986944
],
[
3.4683914587253404,
3.063547223283841,
1.42852802267039
],
[
1.169255040490046,
3.063547223283841,
0.48526654385326445
],
[
5.192362063833762,
4.674678061001907,
7.170585693180077
]
] |
[
[
4.641550654775719,
0,
1.9042784499011294
],
[
2.3265135698332946,
6.114278917955646,
0.9381526448990722
],
[
0,
0,
6.608873010000001
]
] |
[
66,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.396587
| 0
| 0.012384
| 44
| 44
|
[
"Al",
"Dy",
"Fe"
] |
mp-1018162
|
mp-1018162
|
CeBiPt
|
# generated using pymatgen
data_CeBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86087687
_cell_length_b 4.86087687
_cell_length_c 4.86087687
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBiPt
_chemical_formula_sum 'Ce1 Bi1 Pt1'
_cell_volume 81.21361900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87431799
_cell_length_b 6.87431799
_cell_length_c 6.87431799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBiPt
_chemical_formula_sum 'Ce4 Bi4 Pt4'
_cell_volume 324.85447523
_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.806428569392127,
1.9844446723328348,
4.86087687
],
[
0,
0,
0
],
[
4.20964285408819,
2.976667008499251,
7.291315305
]
] |
[
[
4.209642854088189,
0,
2.4304384349999997
],
[
1.4032142846960642,
3.968889344665667,
2.4304384349999997
],
[
0,
0,
4.86087687
]
] |
[
58,
83,
78
] |
[
1,
1,
1
] | -0.9339
| 0
| 0
| 216
| 216
|
[
"Bi",
"Ce",
"Pt"
] |
mp-11667
|
mp-11667
|
Nd2(Zn2Ge)3
|
# generated using pymatgen
data_Nd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68311991
_cell_length_b 7.68311991
_cell_length_c 4.11110700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999925
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2(Zn2Ge)3
_chemical_formula_sum 'Nd2 Zn6 Ge3'
_cell_volume 210.16705476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Nd Nd1 1 0.33333300 0.66666700 0.00000000 1
Zn Zn2 1 0.71250100 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.71250100 0.50000000 1
Zn Zn4 1 0.18967900 0.00000000 0.00000000 1
Zn Zn5 1 0.81032100 0.81032100 0.00000000 1
Zn Zn6 1 0.28749900 0.28749900 0.50000000 1
Zn Zn7 1 0.00000000 0.18967900 0.00000000 1
Ge Ge8 1 0.38308200 0.00000000 0.50000000 1
Ge Ge9 1 0.61691800 0.61691800 0.50000000 1
Ge Ge10 1 0.00000000 0.38308200 0.50000000 1
|
# generated using pymatgen
data_Nd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68311991
_cell_length_b 7.68311991
_cell_length_c 4.11110700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2(Zn2Ge)3
_chemical_formula_sum 'Nd2 Zn6 Ge3'
_cell_volume 210.16705300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn2 1 0.71250100 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.71250100 0.50000000 1.0
Zn Zn4 1 0.18967900 0.00000000 0.00000000 1.0
Zn Zn5 1 0.81032100 0.81032100 0.00000000 1.0
Zn Zn6 1 0.28749900 0.28749900 0.50000000 1.0
Zn Zn7 1 0.00000000 0.18967900 0.00000000 1.0
Ge Ge8 1 0.38308200 0.00000000 0.50000000 1.0
Ge Ge9 1 0.61691800 0.61691800 0.50000000 1.0
Ge Ge10 1 0.00000000 0.38308200 0.50000000 1.0
|
[
[
4.1111070000000005,
2.217925690889304,
3.841559925967421
],
[
4.111107000000001,
4.435851381778607,
-5.806515932391083e-8
],
[
2.0555535000000007,
1.912954254614951,
1.1044446204620324
],
[
2.0555535,
3.794280674878417e-16,
5.474230618994911
],
[
4.111107000000001,
5.391695291301334,
3.1128966337184294
],
[
4.1111070000000005,
1.2620817813665774,
-0.728663267225057
],
[
2.0555535000000016,
4.740822818052958,
-2.73711537155468
],
[
1.8930315484574568e-32,
1.3272615349323118e-17,
1.4573265014088899
],
[
2.0555535000000016,
4.104834844116142,
2.3699274305865283
],
[
2.0555535000000007,
2.5489422285517684,
6.211487405953115
],
[
2.0555535000000025,
6.65377707266791,
-0.8982951007351185
]
] |
[
[
4.111107,
0,
2.5173270142511387e-16
],
[
2.5474442630054144e-15,
6.65377707266791,
-3.841560042097738
],
[
0,
0,
7.68311991
]
] |
[
60,
60,
30,
30,
30,
30,
30,
30,
32,
32,
32
] |
[
1,
1,
1
] | -0.420283
| 0
| 0
| 189
| 189
|
[
"Nd",
"Zn",
"Ge"
] |
mp-35005
|
mp-35005
|
Na3(WO3)4
|
# generated using pymatgen
data_Na3(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82475996
_cell_length_b 6.82475996
_cell_length_c 6.82475996
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(WO3)4
_chemical_formula_sum 'Na3 W4 O12'
_cell_volume 244.70354007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.50000000 0.00000000 0.50000000 1
W W3 1 0.00000000 0.50000000 0.00000000 1
W W4 1 0.50000000 0.00000000 0.00000000 1
W W5 1 0.00000000 0.00000000 0.50000000 1
W W6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.74744700 0.00000000 0.25255300 1
O O8 1 0.25255300 0.50510500 0.25255300 1
O O9 1 0.25255300 0.74744700 0.00000000 1
O O10 1 0.74744700 0.25255300 0.00000000 1
O O11 1 0.00000000 0.74744700 0.25255300 1
O O12 1 0.50510500 0.25255300 0.25255300 1
O O13 1 0.25255300 0.00000000 0.74744700 1
O O14 1 0.74744700 0.49489500 0.74744700 1
O O15 1 0.25255300 0.25255300 0.50510500 1
O O16 1 0.74744700 0.74744700 0.49489500 1
O O17 1 0.49489500 0.74744700 0.74744700 1
O O18 1 0.00000000 0.25255300 0.74744700 1
|
# generated using pymatgen
data_Na3(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88055400
_cell_length_b 7.88055400
_cell_length_c 7.88055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(WO3)4
_chemical_formula_sum 'Na6 W8 O24'
_cell_volume 489.40708025
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.00000000 0.50000000 0.00000000 1.0
Na Na2 1 0.50000000 0.00000000 0.00000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Na Na4 1 0.50000000 0.00000000 0.50000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
W W6 1 0.75000000 0.25000000 0.75000000 1.0
W W7 1 0.25000000 0.75000000 0.75000000 1.0
W W8 1 0.25000000 0.25000000 0.25000000 1.0
W W9 1 0.25000000 0.25000000 0.75000000 1.0
W W10 1 0.25000000 0.75000000 0.25000000 1.0
W W11 1 0.75000000 0.25000000 0.25000000 1.0
W W12 1 0.75000000 0.75000000 0.75000000 1.0
W W13 1 0.75000000 0.75000000 0.25000000 1.0
O O14 1 0.50000000 0.75255300 0.75255300 1.0
O O15 1 0.00000000 0.25255300 0.74744700 1.0
O O16 1 0.75255300 0.24744700 0.50000000 1.0
O O17 1 0.24744700 0.75255300 0.50000000 1.0
O O18 1 0.75255300 0.50000000 0.75255300 1.0
O O19 1 0.25255300 0.00000000 0.74744700 1.0
O O20 1 0.50000000 0.24744700 0.24744700 1.0
O O21 1 0.50000000 0.24744700 0.75255300 1.0
O O22 1 0.25255300 0.25255300 0.00000000 1.0
O O23 1 0.24744700 0.24744700 0.50000000 1.0
O O24 1 0.24744700 0.50000000 0.75255300 1.0
O O25 1 0.24744700 0.50000000 0.24744700 1.0
O O26 1 0.00000000 0.25255300 0.25255300 1.0
O O27 1 0.50000000 0.75255300 0.24744700 1.0
O O28 1 0.25255300 0.74744700 0.00000000 1.0
O O29 1 0.74744700 0.25255300 0.00000000 1.0
O O30 1 0.25255300 0.00000000 0.25255300 1.0
O O31 1 0.75255300 0.50000000 0.24744700 1.0
O O32 1 0.00000000 0.74744700 0.74744700 1.0
O O33 1 0.00000000 0.74744700 0.25255300 1.0
O O34 1 0.75255300 0.75255300 0.50000000 1.0
O O35 1 0.74744700 0.74744700 0.00000000 1.0
O O36 1 0.74744700 0.00000000 0.25255300 1.0
O O37 1 0.74744700 0.00000000 0.74744700 1.0
|
[
[
-1.608611349540839,
2.7861965864190155,
2.2749199869188232
],
[
-8.881784197001252e-16,
5.572393172838031,
-8.881784197001252e-16
],
[
1.6086113495408383,
2.7861965864190155,
4.549839973081175
],
[
-1.6086113495408392,
2.7861965864190155,
-1.1374599930811762
],
[
3.095853633660299e-17,
5.3621757851076544e-17,
3.4123799799999994
],
[
1.6086113495408383,
2.7861965864190155,
1.1374599930811757
],
[
-8.881784197001252e-16,
5.572393172838031,
3.412379979999998
],
[
2.404703454760502,
4.165068559858268,
-0.023231483280789656
],
[
3.9968908824225293,
1.4073190405865903,
-2.274917712373211
],
[
-2.4047034547605026,
4.165068559858268,
0.02323148328078789
],
[
-0.8125192443211751,
1.4073246129797634,
4.526608490556859
],
[
3.2172226990816775,
2.757743946878504,
2.2749199861623515
],
[
1.592184210439327,
5.572393172838031,
-2.25169532877237
],
[
0.8125192443211747,
1.4073246129797634,
2.2981514694431406
],
[
-0.7796681833408524,
4.165074132251441,
4.549837698535562
],
[
0.7796681833408511,
4.165074132251441,
2.274922261464436
],
[
2.4375545157408265,
1.4073190405865903,
-0.000002275302085429045
],
[
-1.5921842104393285,
5.572393172838031,
2.2516953287723678
],
[
-5.026437286609531e-16,
2.814649225959527,
-3.895673330208638e-16
]
] |
[
[
6.434445398163355,
0,
-2.2749199876752955
],
[
-3.2172226990816783,
5.572393172838031,
-2.274919986162353
],
[
0,
0,
6.82475996
]
] |
[
11,
11,
11,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.148544
| 0
| 0.037962
| 229
| 229
|
[
"Na",
"O",
"W"
] |
mp-569859
|
mp-569859
|
MnTl2SnTe4
|
# generated using pymatgen
data_MnTl2SnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09026278
_cell_length_b 7.09026278
_cell_length_c 7.09026278
_cell_angle_alpha 104.52193868
_cell_angle_beta 104.52193868
_cell_angle_gamma 119.90071889
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTl2SnTe4
_chemical_formula_sum 'Mn1 Tl2 Sn1 Te4'
_cell_volume 267.46342998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Tl Tl2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.57025700 0.57025700 0.64790800 1
Te Te5 1 0.42974300 0.07765100 0.00000000 1
Te Te6 1 0.92234900 0.92234900 0.35209200 1
Te Te7 1 0.07765100 0.42974300 0.00000000 1
|
# generated using pymatgen
data_MnTl2SnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67941600
_cell_length_b 8.67941600
_cell_length_c 7.10090000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTl2SnTe4
_chemical_formula_sum 'Mn2 Tl4 Sn2 Te8'
_cell_volume 534.92686063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Te Te8 1 0.32395400 0.32395400 0.24630300 1.0
Te Te9 1 0.17604600 0.82395400 0.25369700 1.0
Te Te10 1 0.17604600 0.17604600 0.74630300 1.0
Te Te11 1 0.82395400 0.17604600 0.25369700 1.0
Te Te12 1 0.82395400 0.82395400 0.74630300 1.0
Te Te13 1 0.67604600 0.32395400 0.75369700 1.0
Te Te14 1 0.67604600 0.67604600 0.24630300 1.0
Te Te15 1 0.32395400 0.67604600 0.75369700 1.0
|
[
[
1.3760438402643542,
2.7479650233220037,
5.312374483813855
],
[
3.4318704636108035,
6.2157197261447e-17,
2.6561872414981584
],
[
4.807914303875156,
2.7479650233220028,
0.8782989453120149
],
[
0,
0,
0
],
[
2.6303706310280446,
0.4267644640519542,
6.188172925557079
],
[
1.5693972644352598,
3.134092580609072,
2.566131485027795
],
[
-1.2339778544538604,
2.361837466034936,
6.188172926132775
],
[
2.5383853200479733,
5.069165582592053,
-0.7832421814622281
]
] |
[
[
6.863740927221605,
0,
-1.777888297003682
],
[
-4.111653246692898,
5.495930046644006,
-1.7778882953686064
],
[
0,
0,
7.09026278
]
] |
[
25,
81,
81,
50,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.442247
| 0.3397
| 0.000301
| 121
| 121
|
[
"Mn",
"Sn",
"Te",
"Tl"
] |
mp-1029385
|
mp-1029385
|
Li2SnN2
|
# generated using pymatgen
data_Li2SnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29623230
_cell_length_b 3.29623230
_cell_length_c 5.50581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnN2
_chemical_formula_sum 'Li2 Sn1 N2'
_cell_volume 51.80688114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.37847700 1
Li Li1 1 0.33333300 0.66666700 0.62152300 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.66666700 0.33333300 0.77354400 1
N N4 1 0.33333300 0.66666700 0.22645600 1
|
# generated using pymatgen
data_Li2SnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29623230
_cell_length_b 3.29623230
_cell_length_c 5.50581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnN2
_chemical_formula_sum 'Li2 Sn1 N2'
_cell_volume 51.80688420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.37847700 1.0
Li Li1 1 0.33333333 0.66666667 0.62152300 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.66666667 0.33333333 0.77354400 1.0
N N4 1 0.33333333 0.66666667 0.22645600 1.0
|
[
[
3.961189896249453e-16,
1.9030806643013618,
3.42198754863
],
[
1.6481159977921571,
0.9515403321506808,
2.0838224513700006
],
[
0,
0,
0
],
[
3.961189896249453e-16,
1.9030806643013618,
1.2468237093600005
],
[
1.6481159977921571,
0.9515403321506808,
4.258986290640001
]
] |
[
[
3.296231995584314,
0,
9.337465293327377e-16
],
[
-1.648115997792157,
2.8546209964520424,
2.018360167720559e-16
],
[
0,
0,
5.50581
]
] |
[
3,
3,
50,
7,
7
] |
[
1,
1,
1
] | -0.394292
| 1.6913
| 0
| 164
| 164
|
[
"Li",
"Sn",
"N"
] |
mp-1771
|
mp-1771
|
NO2
|
# generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95106800
_cell_length_b 6.19645800
_cell_length_c 6.84453695
_cell_angle_alpha 61.76903215
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N4 O8'
_cell_volume 185.00607992
_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
N N0 1 0.00344600 0.15908700 0.97861300 1
N N1 1 0.50344600 0.84091300 0.52138700 1
N N2 1 0.99655400 0.84091300 0.02138700 1
N N3 1 0.49655400 0.15908700 0.47861300 1
O O4 1 0.18644500 0.27768100 0.86110800 1
O O5 1 0.68644500 0.72231900 0.63889200 1
O O6 1 0.81355500 0.72231900 0.13889200 1
O O7 1 0.31355500 0.27768100 0.36110800 1
O O8 1 0.82337200 0.20089500 0.07430300 1
O O9 1 0.32337200 0.79910500 0.42569700 1
O O10 1 0.17662800 0.79910500 0.92569700 1
O O11 1 0.67662800 0.20089500 0.57430300 1
|
# generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19645800
_cell_length_b 4.95106800
_cell_length_c 6.84453695
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.23096785
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N4 O8'
_cell_volume 185.00607997
_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
N N0 1 0.15908700 0.99655400 0.02138700 1.0
N N1 1 0.84091300 0.49655400 0.47861300 1.0
N N2 1 0.84091300 0.00344600 0.97861300 1.0
N N3 1 0.15908700 0.50344600 0.52138700 1.0
O O4 1 0.27768100 0.81355500 0.13889200 1.0
O O5 1 0.72231900 0.31355500 0.36110800 1.0
O O6 1 0.72231900 0.18644500 0.86110800 1.0
O O7 1 0.27768100 0.68644500 0.63889200 1.0
O O8 1 0.20089500 0.17662800 0.92569700 1.0
O O9 1 0.79910500 0.67662800 0.57430300 1.0
O O10 1 0.79910500 0.82337200 0.07430300 1.0
O O11 1 0.20089500 0.32337200 0.42569700 1.0
|
[
[
0.017061380327999955,
0.7660149936205736,
6.197624814312553
],
[
2.492595380328,
2.015448309286376,
2.513341947768283
],
[
4.934006619672002,
4.796911612193326,
-2.209952104793484
],
[
2.458472619672,
3.5474782965275238,
1.4743307617507868
],
[
0.92310187326,
0.7720730206943056,
5.405356026367357
],
[
3.3986358732599995,
2.0093902822126455,
3.3056107357134787
],
[
4.02796612674,
4.790853585119595,
-1.4176833168482885
],
[
1.5524321267399996,
3.5535363236012554,
0.6820619738055905
],
[
4.076570761296,
1.5309062760667735,
-0.25203835886458364
],
[
1.6010367612960004,
1.250557026840176,
2.2458747136241186
],
[
0.8744972387039999,
4.032020329747127,
4.239711068383654
],
[
3.3500312387039997,
4.3123695789737235,
1.741797995894951
]
] |
[
[
4.951068,
0,
3.031654789280444e-16
],
[
-3.406310130850821e-16,
5.5629266058138995,
-2.7294576978022316
],
[
0,
0,
6.717130407321301
]
] |
[
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.685308
| 2.7863
| 0.000972
| 14
| 14
|
[
"N",
"O"
] |
mp-569707
|
mp-569707
|
BiSeBr
|
# generated using pymatgen
data_BiSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16684500
_cell_length_b 8.56273700
_cell_length_c 11.01651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSeBr
_chemical_formula_sum 'Bi4 Se4 Br4'
_cell_volume 393.06478928
_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
Bi Bi0 1 0.25000000 0.38357200 0.63274700 1
Bi Bi1 1 0.25000000 0.88357200 0.86725300 1
Bi Bi2 1 0.75000000 0.11642800 0.13274700 1
Bi Bi3 1 0.75000000 0.61642800 0.36725300 1
Se Se4 1 0.75000000 0.81836600 0.04032400 1
Se Se5 1 0.25000000 0.68163400 0.54032400 1
Se Se6 1 0.25000000 0.18163400 0.95967600 1
Se Se7 1 0.75000000 0.31836600 0.45967600 1
Br Br8 1 0.75000000 0.52502300 0.80385900 1
Br Br9 1 0.75000000 0.02502300 0.69614100 1
Br Br10 1 0.25000000 0.47497700 0.19614100 1
Br Br11 1 0.25000000 0.97497700 0.30385900 1
|
# generated using pymatgen
data_BiSeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16684500
_cell_length_b 8.56273700
_cell_length_c 11.01651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSeBr
_chemical_formula_sum 'Bi4 Se4 Br4'
_cell_volume 393.06478928
_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
Bi Bi0 1 0.25000000 0.88357200 0.13274700 1.0
Bi Bi1 1 0.25000000 0.38357200 0.36725300 1.0
Bi Bi2 1 0.75000000 0.61642800 0.63274700 1.0
Bi Bi3 1 0.75000000 0.11642800 0.86725300 1.0
Se Se4 1 0.75000000 0.31836600 0.54032400 1.0
Se Se5 1 0.25000000 0.18163400 0.04032400 1.0
Se Se6 1 0.25000000 0.68163400 0.45967600 1.0
Se Se7 1 0.75000000 0.81836600 0.95967600 1.0
Br Br8 1 0.75000000 0.02502300 0.30385900 1.0
Br Br9 1 0.75000000 0.52502300 0.19614100 1.0
Br Br10 1 0.25000000 0.97497700 0.69614100 1.0
Br Br11 1 0.25000000 0.47497700 0.80385900 1.0
|
[
[
1.0417112499999999,
3.2844261565640003,
6.970666183958
],
[
1.0417112499999996,
7.565794656564001,
9.554104816042003
],
[
3.1251337500000003,
0.9969423434360001,
1.4624091839580005
],
[
3.12513375,
5.2783108434359995,
4.045847816042
],
[
3.12513375,
7.007452827742001,
0.44422991053600064
],
[
1.0417112499999996,
5.836652672257999,
5.952486910536001
],
[
1.04171125,
1.555284172258,
10.572284089464
],
[
3.1251337500000003,
2.726084327742,
5.064027089464
],
[
3.12513375,
4.495633867951001,
8.855723927526
],
[
3.1251337500000003,
0.214265367951,
7.669047072474001
],
[
1.0417112499999999,
4.067103132049,
2.1607900724740006
],
[
1.0417112499999996,
8.348471632049,
3.3474669275260007
]
] |
[
[
4.166845,
0,
2.551456695896577e-16
],
[
-5.243164229495305e-16,
8.562737,
5.243164229495305e-16
],
[
0,
0,
11.016514
]
] |
[
83,
83,
83,
83,
34,
34,
34,
34,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.883546
| 1.7263
| 0.009326
| 62
| 62
|
[
"Bi",
"Br",
"Se"
] |
mp-865527
|
mp-865527
|
YAl3
|
# generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27407942
_cell_length_b 6.27407942
_cell_length_c 4.63185300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999392
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3
_chemical_formula_sum 'Y2 Al6'
_cell_volume 157.90120723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Y Y1 1 0.66666700 0.33333300 0.25000000 1
Al Al2 1 0.14639000 0.29277900 0.25000000 1
Al Al3 1 0.70722100 0.85361000 0.25000000 1
Al Al4 1 0.14639000 0.85361000 0.25000000 1
Al Al5 1 0.85361000 0.70722100 0.75000000 1
Al Al6 1 0.29277900 0.14639000 0.75000000 1
Al Al7 1 0.85361000 0.14639000 0.75000000 1
|
# generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27407942
_cell_length_b 6.27407942
_cell_length_c 4.63185300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3
_chemical_formula_sum 'Y2 Al6'
_cell_volume 157.90119737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.75000000 1.0
Y Y1 1 0.66666667 0.33333333 0.25000000 1.0
Al Al2 1 0.14638950 0.29277900 0.25000000 1.0
Al Al3 1 0.70722100 0.85361050 0.25000000 1.0
Al Al4 1 0.14638950 0.85361050 0.25000000 1.0
Al Al5 1 0.85361050 0.70722100 0.75000000 1.0
Al Al6 1 0.29277900 0.14638950 0.75000000 1.0
Al Al7 1 0.85361050 0.14638950 0.75000000 1.0
|
[
[
1.1579632500000014,
3.6223416639808477,
-3.843884646340356e-7
],
[
3.4738897500000014,
1.8111708319904232,
3.137039517805768
],
[
3.4738897500000023,
4.638100601686036,
-1.7593527468154744
],
[
3.473889750000001,
1.5908183550579726,
-0.000003305851015287756
],
[
3.4738897500000023,
4.638100601686037,
1.7593454883825446
],
[
1.1579632500000003,
0.7954118942852344,
4.896391880232779
],
[
1.1579632500000017,
3.8426941409132978,
3.1370424392683183
],
[
1.1579632500000003,
0.7954118942852338,
1.377693645034759
]
] |
[
[
4.631853,
0,
2.8361919752855327e-16
],
[
2.080257586730405e-15,
5.433512495971271,
-3.1370402865826956
],
[
0,
0,
6.27407942
]
] |
[
39,
39,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.43787
| 0
| 0
| 194
| 194
|
[
"Y",
"Al"
] |
mp-1023948
|
mp-1023948
|
TeMoSe
|
# generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43856643
_cell_length_b 3.43856643
_cell_length_c 24.36528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000819
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoSe
_chemical_formula_sum 'Te2 Mo2 Se2'
_cell_volume 249.49217454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.52761200 1
Te Te1 1 0.33333300 0.66666700 0.37520300 1
Mo Mo2 1 0.33333300 0.66666700 0.15043000 1
Mo Mo3 1 0.66666700 0.33333300 0.45141600 1
Se Se4 1 0.66666700 0.33333300 0.08328300 1
Se Se5 1 0.66666700 0.33333300 0.21765900 1
|
# generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43856643
_cell_length_b 3.43856643
_cell_length_c 24.36528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoSe
_chemical_formula_sum 'Te2 Mo2 Se2'
_cell_volume 249.49219577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.52761200 1.0
Te Te1 1 0.33333333 0.66666667 0.37520300 1.0
Mo Mo2 1 0.33333333 0.66666667 0.15043000 1.0
Mo Mo3 1 0.66666667 0.33333333 0.45141600 1.0
Se Se4 1 0.66666667 0.33333333 0.08328300 1.0
Se Se5 1 0.66666667 0.33333333 0.21765900 1.0
|
[
[
1.7192830021668202,
0.9926286679532162,
11.509868250580002
],
[
1.7192830021668202,
0.9926286679532162,
15.223356972145002
],
[
1.7192830021668202,
0.9926286679532162,
20.70001517745
],
[
-8.674011880735889e-16,
1.9852573359064327,
13.36640550644
],
[
-8.674011880735889e-16,
1.9852573359064327,
22.336070969345002
],
[
-8.674011880735889e-16,
1.9852573359064327,
19.061961432185
]
] |
[
[
3.4385660043336412,
0,
9.740664724841119e-16
],
[
-1.7192830021668213,
2.977886003859649,
2.1055146860775208e-16
],
[
0,
0,
24.365285
]
] |
[
52,
52,
42,
42,
34,
34
] |
[
1,
1,
1
] | -0.743297
| 0.6358
| 0.02892
| 156
| 156
|
[
"Mo",
"Se",
"Te"
] |
mp-761592
|
mp-761592
|
Li3Fe2CoO6
|
# generated using pymatgen
data_Li3Fe2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61738919
_cell_length_b 6.61738919
_cell_length_c 5.91747906
_cell_angle_alpha 76.07019246
_cell_angle_beta 76.07019246
_cell_angle_gamma 25.61233074
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2CoO6
_chemical_formula_sum 'Li3 Fe2 Co1 O6'
_cell_volume 108.54758618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33955800 0.33955800 0.33308600 1
Li Li1 1 0.66044200 0.66044200 0.66691400 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.33452200 0.33452200 0.82974700 1
Fe Fe4 1 0.66547800 0.66547800 0.17025300 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.49667500 0.49667500 0.72334700 1
O O7 1 0.84309700 0.84309700 0.58862400 1
O O8 1 0.16942300 0.16942300 0.92879300 1
O O9 1 0.83057700 0.83057700 0.07120700 1
O O10 1 0.15690300 0.15690300 0.41137600 1
O O11 1 0.50332500 0.50332500 0.27665300 1
|
# generated using pymatgen
data_Li3Fe2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.90557000
_cell_length_b 2.93353400
_cell_length_c 5.91747906
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.29260114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2CoO6
_chemical_formula_sum 'Li6 Fe4 Co2 O12'
_cell_volume 217.09517223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66044200 0.00000000 0.33308600 1.0
Li Li1 1 0.83955800 0.50000000 0.66691400 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.16044200 0.50000000 0.33308600 1.0
Li Li4 1 0.33955800 0.00000000 0.66691400 1.0
Li Li5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.66547800 0.00000000 0.82974700 1.0
Fe Fe7 1 0.83452200 0.50000000 0.17025300 1.0
Fe Fe8 1 0.16547800 0.50000000 0.82974700 1.0
Fe Fe9 1 0.33452200 0.00000000 0.17025300 1.0
Co Co10 1 0.00000000 0.00000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.50332500 0.00000000 0.72334700 1.0
O O13 1 0.65690300 0.50000000 0.58862400 1.0
O O14 1 0.83057700 0.00000000 0.92879300 1.0
O O15 1 0.66942300 0.50000000 0.07120700 1.0
O O16 1 0.84309700 0.00000000 0.41137600 1.0
O O17 1 0.99667500 0.50000000 0.27665300 1.0
O O18 1 0.00332500 0.50000000 0.72334700 1.0
O O19 1 0.15690300 0.00000000 0.58862400 1.0
O O20 1 0.33057700 0.50000000 0.92879300 1.0
O O21 1 0.16942300 0.00000000 0.07120700 1.0
O O22 1 0.34309700 0.50000000 0.41137600 1.0
O O23 1 0.49667500 0.00000000 0.27665300 1.0
|
[
[
1.7813808997061007,
1.9100213771140335,
1.2194846613945935
],
[
0.7553758693057084,
3.8242976189231275,
3.323144083959269
],
[
0,
0,
0
],
[
1.6349643583196503,
4.758033984004847,
0.5753506837638582
],
[
0.901792410692159,
0.9762850120323142,
3.967278061590003
],
[
-0.1619035326470318,
2.86715949801858,
-0.7122662882819001
],
[
1.2055684226427386,
4.147902442826491,
-1.3137016692487382
],
[
0.25823043729244144,
3.3753577847233784,
1.136039665624125
],
[
2.0751687922105995,
5.325995343286342,
2.5119531351526145
],
[
0.46158797680120944,
0.40832365275081833,
2.030675610201246
],
[
2.2785263317193674,
2.358961211313783,
3.4065890797297347
],
[
1.3311883463690706,
1.5864165532106687,
5.856330414602599
]
] |
[
[
2.860563834305873,
0,
-0.650227868082338
],
[
-0.3238070652940636,
5.73431899603716,
-1.4245325765638002
],
[
0,
0,
6.61738919
]
] |
[
3,
3,
3,
26,
26,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.86832
| 0.4245
| 0.012282
| 12
| 12
|
[
"Co",
"Fe",
"Li",
"O"
] |
mp-10133
|
mp-10133
|
Sc3BPb
|
# generated using pymatgen
data_Sc3BPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68904100
_cell_length_b 4.68904100
_cell_length_c 4.68904100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3BPb
_chemical_formula_sum 'Sc3 B1 Pb1'
_cell_volume 103.09843916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1
B B3 1 0.50000000 0.50000000 0.50000000 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc3BPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68904100
_cell_length_b 4.68904100
_cell_length_c 4.68904100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3BPb
_chemical_formula_sum 'Sc3 B1 Pb1'
_cell_volume 103.09843916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
B B3 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3445205,
0,
2.3445205
],
[
-1.435604762930176e-16,
2.3445205,
2.3445205
],
[
2.3445205,
2.3445205,
2.871209525860352e-16
],
[
2.3445205,
2.3445205,
2.3445205000000002
],
[
0,
0,
0
]
] |
[
[
4.689041,
0,
2.871209525860352e-16
],
[
-2.871209525860352e-16,
4.689041,
2.871209525860352e-16
],
[
0,
0,
4.689041
]
] |
[
21,
21,
21,
5,
82
] |
[
1,
1,
1
] | -0.520363
| 0.0285
| 0
| 221
| 221
|
[
"Sc",
"B",
"Pb"
] |
mp-317
|
mp-317
|
SnRh
|
# generated using pymatgen
data_SnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21301200
_cell_length_b 5.21301200
_cell_length_c 5.21301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnRh
_chemical_formula_sum 'Sn4 Rh4'
_cell_volume 141.66617691
_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
Sn Sn0 1 0.83979100 0.83979100 0.83979100 1
Sn Sn1 1 0.66020900 0.16020900 0.33979100 1
Sn Sn2 1 0.33979100 0.66020900 0.16020900 1
Sn Sn3 1 0.16020900 0.33979100 0.66020900 1
Rh Rh4 1 0.14352300 0.14352300 0.14352300 1
Rh Rh5 1 0.35647700 0.85647700 0.64352300 1
Rh Rh6 1 0.64352300 0.35647700 0.85647700 1
Rh Rh7 1 0.85647700 0.64352300 0.35647700 1
|
# generated using pymatgen
data_SnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21301200
_cell_length_b 5.21301200
_cell_length_c 5.21301200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnRh
_chemical_formula_sum 'Sn4 Rh4'
_cell_volume 141.66617691
_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
Sn Sn0 1 0.83979100 0.83979100 0.83979100 1.0
Sn Sn1 1 0.66020900 0.16020900 0.33979100 1.0
Sn Sn2 1 0.33979100 0.66020900 0.16020900 1.0
Sn Sn3 1 0.16020900 0.33979100 0.66020900 1.0
Rh Rh4 1 0.14352300 0.14352300 0.14352300 1.0
Rh Rh5 1 0.35647700 0.85647700 0.64352300 1.0
Rh Rh6 1 0.64352300 0.35647700 0.85647700 1.0
Rh Rh7 1 0.85647700 0.64352300 0.35647700 1.0
|
[
[
4.377840560491999,
4.377840560491999,
4.377840560492
],
[
3.441677439508,
0.835171439508,
1.7713345604920003
],
[
1.7713345604919999,
3.441677439508,
0.8351714395080002
],
[
0.8351714395079999,
1.771334560492,
3.4416774395080005
],
[
0.7481871212760001,
0.7481871212760001,
0.7481871212760002
],
[
1.8583188787239997,
4.464824878724,
3.354693121276
],
[
3.3546931212759996,
1.858318878724,
4.464824878724
],
[
4.464824878724,
3.3546931212759996,
1.8583188787240004
]
] |
[
[
5.213012,
0,
3.192049229858371e-16
],
[
-3.192049229858371e-16,
5.213012,
3.192049229858371e-16
],
[
0,
0,
5.213012
]
] |
[
50,
50,
50,
50,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.4629
| 0
| 0
| 198
| 198
|
[
"Sn",
"Rh"
] |
mp-867858
|
mp-867858
|
ScUTc2
|
# generated using pymatgen
data_ScUTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66834160
_cell_length_b 4.66834160
_cell_length_c 4.66834160
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScUTc2
_chemical_formula_sum 'Sc1 U1 Tc2'
_cell_volume 71.94040588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScUTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60203200
_cell_length_b 6.60203200
_cell_length_c 6.60203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScUTc2
_chemical_formula_sum 'Sc4 U4 Tc8'
_cell_volume 287.76162411
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.50000000 0.50000000 1.0
U U6 1 0.50000000 0.00000000 0.50000000 1.0
U U7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.695268279429128,
1.9058424775013343,
4.6683416
],
[
0,
0,
0
],
[
4.042902419143692,
2.8587637162520014,
7.0025124
],
[
1.3476341397145637,
0.9529212387506663,
2.3341708
]
] |
[
[
4.042902419143692,
0,
2.3341708000000003
],
[
1.347634139714564,
3.8116849550026686,
2.3341708
],
[
0,
0,
4.668341599999999
]
] |
[
21,
92,
43,
43
] |
[
1,
1,
1
] | -0.164522
| 0
| 0.064255
| 225
| 225
|
[
"Sc",
"Tc",
"U"
] |
mp-753640
|
mp-753640
|
BiRu2O7
|
# generated using pymatgen
data_BiRu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22373116
_cell_length_b 7.22373116
_cell_length_c 7.22373116
_cell_angle_alpha 120.01742960
_cell_angle_beta 119.56923320
_cell_angle_gamma 90.35877032
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRu2O7
_chemical_formula_sum 'Bi2 Ru4 O14'
_cell_volume 267.36638102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23053900 0.75000000 0.98053900 1
Bi Bi1 1 0.26946100 0.25000000 0.51946100 1
Ru Ru2 1 0.75000000 0.75513900 0.00513900 1
Ru Ru3 1 0.25000000 0.74486100 0.49486100 1
Ru Ru4 1 0.74838000 0.75000000 0.49838000 1
Ru Ru5 1 0.75162000 0.25000000 0.00162000 1
O O6 1 0.42418300 0.67418300 0.75000000 1
O O7 1 0.69952900 0.44952900 0.25000000 1
O O8 1 0.42189100 0.07194100 0.73449100 1
O O9 1 0.83745000 0.68740000 0.76550900 1
O O10 1 0.83208000 0.06670600 0.13980900 1
O O11 1 0.42689700 0.69227100 0.36019100 1
O O12 1 0.13703800 0.38703800 0.75000000 1
O O13 1 0.07310300 0.43329400 0.26537400 1
O O14 1 0.07810900 0.81260000 0.65005000 1
O O15 1 0.66792000 0.80772900 0.23462600 1
O O16 1 0.36296200 0.11296200 0.25000000 1
O O17 1 0.66255000 0.42805900 0.84995000 1
O O18 1 0.80047100 0.05047100 0.75000000 1
O O19 1 0.07581700 0.82581700 0.25000000 1
|
# generated using pymatgen
data_BiRu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22182800
_cell_length_b 7.27071400
_cell_length_c 10.18386399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRu2O7
_chemical_formula_sum 'Bi4 Ru8 O28'
_cell_volume 534.73276127
_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
Bi Bi0 1 0.25000000 0.73053900 0.50000000 1.0
Bi Bi1 1 0.75000000 0.76946100 0.50000000 1.0
Bi Bi2 1 0.75000000 0.23053900 0.00000000 1.0
Bi Bi3 1 0.25000000 0.26946100 0.00000000 1.0
Ru Ru4 1 0.00513900 0.00000000 0.75000000 1.0
Ru Ru5 1 0.49486100 0.00000000 0.25000000 1.0
Ru Ru6 1 0.25000000 0.24838000 0.50000000 1.0
Ru Ru7 1 0.75000000 0.25162000 0.50000000 1.0
Ru Ru8 1 0.50513900 0.50000000 0.25000000 1.0
Ru Ru9 1 0.99486100 0.50000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.74838000 0.00000000 1.0
Ru Ru11 1 0.25000000 0.75162000 0.00000000 1.0
O O12 1 0.00000000 0.75000000 0.67418300 1.0
O O13 1 0.00000000 0.25000000 0.44952900 1.0
O O14 1 0.69227050 0.04222050 0.37967050 1.0
O O15 1 0.80772950 0.95777950 0.87967050 1.0
O O16 1 0.18721750 0.95259150 0.87948850 1.0
O O17 1 0.31278250 0.04740850 0.37948850 1.0
O O18 1 0.00000000 0.75000000 0.38703800 1.0
O O19 1 0.31278250 0.95259150 0.12051150 1.0
O O20 1 0.69227050 0.95777950 0.12032950 1.0
O O21 1 0.18721750 0.04740850 0.62051150 1.0
O O22 1 0.50000000 0.75000000 0.61296200 1.0
O O23 1 0.80772950 0.04222050 0.62032950 1.0
O O24 1 0.50000000 0.25000000 0.55047100 1.0
O O25 1 0.50000000 0.75000000 0.32581700 1.0
O O26 1 0.50000000 0.25000000 0.17418300 1.0
O O27 1 0.50000000 0.75000000 0.94952900 1.0
O O28 1 0.19227050 0.54222050 0.87967050 1.0
O O29 1 0.30772950 0.45777950 0.37967050 1.0
O O30 1 0.68721750 0.45259150 0.37948850 1.0
O O31 1 0.81278250 0.54740850 0.87948850 1.0
O O32 1 0.50000000 0.25000000 0.88703800 1.0
O O33 1 0.81278250 0.45259150 0.62051150 1.0
O O34 1 0.19227050 0.45777950 0.62032950 1.0
O O35 1 0.68721750 0.54740850 0.12051150 1.0
O O36 1 0.00000000 0.25000000 0.11296200 1.0
O O37 1 0.30772950 0.54222050 0.12032950 1.0
O O38 1 0.00000000 0.75000000 0.05047100 1.0
O O39 1 0.00000000 0.25000000 0.82581700 1.0
|
[
[
2.0505573347213013,
1.3641864250439026,
7.282679349074022
],
[
5.260169996566206,
1.5945026146498207,
8.945245038078161
],
[
5.186928980526443,
1.4793445198468622,
5.386035681989533
],
[
6.307107851355462,
4.438033559540587,
10.817369436947505
],
[
3.144125331188011,
4.428447407051979,
5.387898506502072
],
[
6.278385339902077,
4.447619712029194,
7.181024676473634
],
[
4.377012948174156,
0.4486378538449181,
6.863589798134368
],
[
4.502151341822397,
4.73668954858535,
6.646767586736178
],
[
5.698736085423086,
3.9205588464981536,
9.01940416814296
],
[
0.6149284172044254,
0.4622004844028739,
1.7123593166375477
],
[
4.484419035633086,
0.4325780897374604,
3.9726738564911606
],
[
1.8277373959493697,
3.9523351667844646,
6.761702601724993
],
[
3.1873561892930233,
2.1477833824506267,
8.924859735436595
],
[
6.809384835318759,
4.923731952296708,
12.577666779622279
],
[
4.445951656294995,
4.955508272583019,
11.190052855235168
],
[
3.611696735476382,
2.526110949956263,
5.484804332289455
],
[
0.9959533113013762,
0.8109056572430972,
5.498083317842494
],
[
5.97362184345509,
2.49648855529085,
6.875031230112211
],
[
1.7929414985745842,
4.139377570495823,
4.117174262366432
],
[
6.061132213806459,
2.510051185848806,
11.16931592289091
]
] |
[
[
6.254835661386216,
0,
3.609962667746189
],
[
2.111783339802582,
5.917378079387449,
3.5647299565706385
],
[
0,
0,
7.223731160747116
]
] |
[
83,
83,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.349249
| 0
| 0.065563
| 24
| 24
|
[
"Bi",
"O",
"Ru"
] |
mp-559032
|
mp-559032
|
GdMoClO4
|
# generated using pymatgen
data_GdMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39144895
_cell_length_b 6.39144895
_cell_length_c 6.98552651
_cell_angle_alpha 76.12740122
_cell_angle_beta 76.12740122
_cell_angle_gamma 71.00706290
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMoClO4
_chemical_formula_sum 'Gd2 Mo2 Cl2 O8'
_cell_volume 257.85932988
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77869000 0.77869000 0.11414100 1
Gd Gd1 1 0.22131000 0.22131000 0.88585900 1
Mo Mo2 1 0.36231100 0.36231100 0.26822600 1
Mo Mo3 1 0.63768900 0.63768900 0.73177400 1
Cl Cl4 1 0.98922300 0.98922300 0.76672000 1
Cl Cl5 1 0.01077700 0.01077700 0.23328000 1
O O6 1 0.70619300 0.70619300 0.46764200 1
O O7 1 0.49058400 0.11289500 0.15325800 1
O O8 1 0.29380700 0.29380700 0.53235800 1
O O9 1 0.50941600 0.88710500 0.84674200 1
O O10 1 0.88710500 0.50941600 0.84674200 1
O O11 1 0.45889300 0.45889300 0.79647000 1
O O12 1 0.11289500 0.49058400 0.15325800 1
O O13 1 0.54110700 0.54110700 0.20353000 1
|
# generated using pymatgen
data_GdMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40629801
_cell_length_b 7.42370800
_cell_length_c 6.98552651
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.12883165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMoClO4
_chemical_formula_sum 'Gd4 Mo4 Cl4 O16'
_cell_volume 515.71866008
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.22131000 0.00000000 0.11414100 1.0
Gd Gd1 1 0.77869000 0.00000000 0.88585900 1.0
Gd Gd2 1 0.72131000 0.50000000 0.11414100 1.0
Gd Gd3 1 0.27869000 0.50000000 0.88585900 1.0
Mo Mo4 1 0.63768900 0.00000000 0.26822600 1.0
Mo Mo5 1 0.36231100 0.00000000 0.73177400 1.0
Mo Mo6 1 0.13768900 0.50000000 0.26822600 1.0
Mo Mo7 1 0.86231100 0.50000000 0.73177400 1.0
Cl Cl8 1 0.01077700 0.00000000 0.76672000 1.0
Cl Cl9 1 0.98922300 0.00000000 0.23328000 1.0
Cl Cl10 1 0.51077700 0.50000000 0.76672000 1.0
Cl Cl11 1 0.48922300 0.50000000 0.23328000 1.0
O O12 1 0.29380700 0.00000000 0.46764200 1.0
O O13 1 0.69826050 0.81115550 0.15325800 1.0
O O14 1 0.70619300 0.00000000 0.53235800 1.0
O O15 1 0.30173950 0.18884450 0.84674200 1.0
O O16 1 0.30173950 0.81115550 0.84674200 1.0
O O17 1 0.54110700 0.00000000 0.79647000 1.0
O O18 1 0.69826050 0.18884450 0.15325800 1.0
O O19 1 0.45889300 0.00000000 0.20353000 1.0
O O20 1 0.79380700 0.50000000 0.46764200 1.0
O O21 1 0.19826050 0.31115550 0.15325800 1.0
O O22 1 0.20619300 0.50000000 0.53235800 1.0
O O23 1 0.80173950 0.68884450 0.84674200 1.0
O O24 1 0.80173950 0.31115550 0.84674200 1.0
O O25 1 0.04110700 0.50000000 0.79647000 1.0
O O26 1 0.19826050 0.68884450 0.15325800 1.0
O O27 1 0.95889300 0.50000000 0.20353000 1.0
|
[
[
1.7636548838636001,
1.316563066871782,
6.866479213096378
],
[
6.205505496885575,
4.632391191280953,
3.1839231925897082
],
[
5.08184591403956,
3.793582691927159,
7.066264321372904
],
[
2.887314466709615,
2.1553715662255755,
2.984138084313181
],
[
0.08588364142333454,
0.06411188004011355,
1.6626137917806088
],
[
7.88327673932584,
5.884842378112621,
8.387788613905476
],
[
2.3413951039867738,
1.7478444037250804,
4.619282914094422
],
[
6.403185007279312,
3.030492482371132,
8.055020463490134
],
[
5.6277652767624025,
4.201109854427654,
5.431119491591664
],
[
1.5659753734698625,
2.918461775781601,
1.9953819421959509
],
[
3.243245563944269,
0.6716071909741533,
1.9953819421959502
],
[
4.312168466146044,
3.2190207917662517,
3.0801900118673107
],
[
4.725914816804906,
5.277347067178581,
8.055020463490132
],
[
3.6569919146031307,
2.729933466386482,
6.970212393818774
]
] |
[
[
6.205018421928069,
0,
1.5324379478430428
],
[
1.7641419588211054,
5.9489542581527335,
1.5324379478430428
],
[
0,
0,
6.98552651
]
] |
[
64,
64,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.669959
| 2.5046
| 0
| 12
| 12
|
[
"Cl",
"Gd",
"Mo",
"O"
] |
mp-1207777
|
mp-1207777
|
Y3Pd
|
# generated using pymatgen
data_Y3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52796900
_cell_length_b 7.08852100
_cell_length_c 9.73090500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Pd
_chemical_formula_sum 'Y12 Pd4'
_cell_volume 450.28444684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.63667600 0.02556900 0.25000000 1
Y Y1 1 0.36332400 0.97443100 0.75000000 1
Y Y2 1 0.13667600 0.47443100 0.75000000 1
Y Y3 1 0.86332400 0.52556900 0.25000000 1
Y Y4 1 0.17257800 0.18135100 0.05933900 1
Y Y5 1 0.82742200 0.81864900 0.94066100 1
Y Y6 1 0.67257800 0.31864900 0.94066100 1
Y Y7 1 0.82742200 0.81864900 0.55933900 1
Y Y8 1 0.32742200 0.68135100 0.05933900 1
Y Y9 1 0.17257800 0.18135100 0.44066100 1
Y Y10 1 0.32742200 0.68135100 0.44066100 1
Y Y11 1 0.67257800 0.31864900 0.55933900 1
Pd Pd12 1 0.43661500 0.38855400 0.25000000 1
Pd Pd13 1 0.56338500 0.61144600 0.75000000 1
Pd Pd14 1 0.93661500 0.11144600 0.75000000 1
Pd Pd15 1 0.06338500 0.88855400 0.25000000 1
|
# generated using pymatgen
data_Y3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52796900
_cell_length_b 7.08852100
_cell_length_c 9.73090500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Pd
_chemical_formula_sum 'Y12 Pd4'
_cell_volume 450.28444684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.63667600 0.02556900 0.25000000 1.0
Y Y1 1 0.36332400 0.97443100 0.75000000 1.0
Y Y2 1 0.13667600 0.47443100 0.75000000 1.0
Y Y3 1 0.86332400 0.52556900 0.25000000 1.0
Y Y4 1 0.17257800 0.18135100 0.05933900 1.0
Y Y5 1 0.82742200 0.81864900 0.94066100 1.0
Y Y6 1 0.67257800 0.31864900 0.94066100 1.0
Y Y7 1 0.82742200 0.81864900 0.55933900 1.0
Y Y8 1 0.32742200 0.68135100 0.05933900 1.0
Y Y9 1 0.17257800 0.18135100 0.44066100 1.0
Y Y10 1 0.32742200 0.68135100 0.44066100 1.0
Y Y11 1 0.67257800 0.31864900 0.55933900 1.0
Pd Pd12 1 0.43661500 0.38855400 0.25000000 1.0
Pd Pd13 1 0.56338500 0.61144600 0.75000000 1.0
Pd Pd14 1 0.93661500 0.11144600 0.75000000 1.0
Pd Pd15 1 0.06338500 0.88855400 0.25000000 1.0
|
[
[
4.1562011910439995,
0.181246393449,
2.4327262500000004
],
[
2.3717678089559993,
6.907274606551001,
7.298178750000001
],
[
0.8922166910439997,
3.363014106551,
7.29817875
],
[
5.6357523089559995,
3.725506893449,
2.4327262500000004
],
[
1.126583834082,
1.2855103718710001,
0.5774221717950002
],
[
5.401385165918,
5.803010628129,
9.153482828205
],
[
4.390568334081999,
2.2587501281290003,
9.153482828205
],
[
5.401385165918,
5.803010628129,
5.442874671795001
],
[
2.1374006659179994,
4.829770871871,
0.5774221717950004
],
[
1.126583834082,
1.2855103718710001,
4.288030328205
],
[
2.1374006659179994,
4.829770871871,
4.288030328205001
],
[
4.390568334081999,
2.2587501281290003,
5.442874671795001
],
[
2.8502091849349998,
2.754273188634,
2.4327262500000004
],
[
3.6777598150649995,
4.334247811366001,
7.298178750000001
],
[
6.114193684935,
0.789987311366,
7.29817875
],
[
0.4137753150649996,
6.2985336886339995,
2.4327262500000004
]
] |
[
[
6.527969,
0,
3.9972281703915737e-16
],
[
-4.3404672766693975e-16,
7.088521,
4.3404672766693975e-16
],
[
0,
0,
9.730905
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.47302
| 0
| 0
| 62
| 62
|
[
"Pd",
"Y"
] |
mp-21494
|
mp-21494
|
UCoSn
|
# generated using pymatgen
data_UCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04743771
_cell_length_b 7.04743771
_cell_length_c 4.04809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999724
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoSn
_chemical_formula_sum 'U3 Co3 Sn3'
_cell_volume 174.11802158
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.58158700 0.50000000 1
U U1 1 0.41841300 0.41841300 0.50000000 1
U U2 1 0.58158700 0.00000000 0.50000000 1
Co Co3 1 0.33333300 0.66666700 0.00000000 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.66666700 0.33333300 0.00000000 1
Sn Sn6 1 0.74904100 0.74904100 0.00000000 1
Sn Sn7 1 0.00000000 0.25095900 0.00000000 1
Sn Sn8 1 0.25095900 0.00000000 0.00000000 1
|
# generated using pymatgen
data_UCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04743771
_cell_length_b 7.04743771
_cell_length_c 4.04809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoSn
_chemical_formula_sum 'U3 Co3 Sn3'
_cell_volume 174.11801694
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.58158700 0.50000000 1.0
U U1 1 0.41841300 0.41841300 0.50000000 1.0
U U2 1 0.58158700 0.00000000 0.50000000 1.0
Co Co3 1 0.33333333 0.66666667 0.00000000 1.0
Co Co4 1 0.00000000 0.00000000 0.50000000 1.0
Co Co5 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn6 1 0.74904100 0.74904100 0.00000000 1.0
Sn Sn7 1 0.00000000 0.25095900 0.00000000 1.0
Sn Sn8 1 0.25095900 0.00000000 0.00000000 1.0
|
[
[
2.0240469999999995,
2.4216455646302242e-17,
4.09869815544577
],
[
2.0240470000000013,
3.5495768237798266,
4.998088461290143
],
[
2.0240470000000004,
2.5536834344099653,
1.47436965426341
],
[
4.048094000000002,
4.068840172126528,
-1.9600045199903137e-7
],
[
2.024047,
0,
1.2393713399369013e-16
],
[
7.788917061970086e-16,
2.0344200860632644,
3.5237187569997745
],
[
5.864096510864851e-16,
1.531668091135052,
6.16312867608594
],
[
4.0480940000000025,
6.103260258189791,
-1.7551012287367873
],
[
1.7502654675045399e-15,
4.57159216705474,
2.6394096746494937
]
] |
[
[
4.048094,
0,
2.4787426798738025e-16
],
[
2.3366751185910246e-15,
6.103260258189791,
-3.523719149000678
],
[
0,
0,
7.0474377100000005
]
] |
[
92,
92,
92,
27,
27,
27,
50,
50,
50
] |
[
1,
1,
1
] | -0.160186
| 0
| 0.036679
| 189
| 189
|
[
"Co",
"Sn",
"U"
] |
mp-7540
|
mp-7540
|
Cu3P
|
# generated using pymatgen
data_Cu3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05478627
_cell_length_b 4.05478627
_cell_length_c 7.15122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3P
_chemical_formula_sum 'Cu6 P2'
_cell_volume 101.82324405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.58663300 1
Cu Cu1 1 0.66666700 0.33333300 0.41336700 1
Cu Cu2 1 0.33333300 0.66666700 0.93790300 1
Cu Cu3 1 0.66666700 0.33333300 0.06209700 1
Cu Cu4 1 0.00000000 0.00000000 0.77969700 1
Cu Cu5 1 0.00000000 0.00000000 0.22030300 1
P P6 1 0.66666700 0.33333300 0.73788200 1
P P7 1 0.33333300 0.66666700 0.26211800 1
|
# generated using pymatgen
data_Cu3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05478627
_cell_length_b 4.05478627
_cell_length_c 7.15122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3P
_chemical_formula_sum 'Cu6 P2'
_cell_volume 101.82324841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.58663300 1.0
Cu Cu1 1 0.66666667 0.33333333 0.41336700 1.0
Cu Cu2 1 0.33333333 0.66666667 0.93790300 1.0
Cu Cu3 1 0.66666667 0.33333333 0.06209700 1.0
Cu Cu4 1 0.00000000 0.00000000 0.77969700 1.0
Cu Cu5 1 0.00000000 0.00000000 0.22030300 1.0
P P6 1 0.66666667 0.33333333 0.73788200 1.0
P P7 1 0.33333333 0.66666667 0.26211800 1.0
|
[
[
2.0273929977147147,
1.1705159986660136,
2.9560800112080012
],
[
-1.5005722573511288e-16,
2.3410319973320277,
4.195143988792
],
[
2.0273929977147147,
1.1705159986660136,
0.4440695567280005
],
[
-1.5005722573511288e-16,
2.3410319973320277,
6.7071544432720005
],
[
0,
0,
1.5754361008720001
],
[
0,
0,
5.575787899128
],
[
-1.5005722573511288e-16,
2.3410319973320277,
1.8744645324320002
],
[
2.0273929977147147,
1.1705159986660136,
5.2767594675680005
]
] |
[
[
4.054785995429429,
0,
1.1486273889371858e-15
],
[
-2.0273929977147143,
3.511547995998041,
2.482840513391068e-16
],
[
0,
0,
7.151224
]
] |
[
29,
29,
29,
29,
29,
29,
15,
15
] |
[
1,
1,
1
] | 0.017909
| 0
| 0.059976
| 164
| 164
|
[
"Cu",
"P"
] |
mp-1222587
|
mp-1222587
|
Li5TlIn
|
# generated using pymatgen
data_Li5TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38136375
_cell_length_b 7.38136375
_cell_length_c 7.38136382
_cell_angle_alpha 37.12020441
_cell_angle_beta 37.12020441
_cell_angle_gamma 37.12021119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5TlIn
_chemical_formula_sum 'Li5 Tl1 In1'
_cell_volume 131.26780836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65050600 0.65050600 0.65050600 1
Li Li1 1 0.34698500 0.34698500 0.34698500 1
Li Li2 1 0.50218500 0.50218500 0.50218500 1
Li Li3 1 0.79067200 0.79067200 0.79067200 1
Li Li4 1 0.20892400 0.20892400 0.20892400 1
Tl Tl5 1 0.07244200 0.07244200 0.07244200 1
In In6 1 0.92828600 0.92828600 0.92828600 1
|
# generated using pymatgen
data_Li5TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69896560
_cell_length_b 4.69896560
_cell_length_c 20.59417275
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5TlIn
_chemical_formula_sum 'Li15 Tl3 In3'
_cell_volume 393.80344759
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.31717267 1.0
Li Li1 1 0.33333333 0.66666667 0.01365167 1.0
Li Li2 1 0.33333333 0.66666667 0.16885167 1.0
Li Li3 1 0.66666667 0.33333333 0.12400533 1.0
Li Li4 1 0.00000000 0.00000000 0.20892400 1.0
Li Li5 1 0.00000000 0.00000000 0.65050600 1.0
Li Li6 1 0.00000000 0.00000000 0.34698500 1.0
Li Li7 1 0.00000000 0.00000000 0.50218500 1.0
Li Li8 1 0.33333333 0.66666667 0.45733867 1.0
Li Li9 1 0.66666667 0.33333333 0.54225733 1.0
Li Li10 1 0.66666667 0.33333333 0.98383933 1.0
Li Li11 1 0.66666667 0.33333333 0.68031833 1.0
Li Li12 1 0.66666667 0.33333333 0.83551833 1.0
Li Li13 1 0.00000000 0.00000000 0.79067200 1.0
Li Li14 1 0.33333333 0.66666667 0.87559067 1.0
Tl Tl15 1 0.00000000 0.00000000 0.07244200 1.0
Tl Tl16 1 0.66666667 0.33333333 0.40577533 1.0
Tl Tl17 1 0.33333333 0.66666667 0.73910867 1.0
In In18 1 0.66666667 0.33333333 0.26161933 1.0
In In19 1 0.33333333 0.66666667 0.59495267 1.0
In In20 1 0.00000000 0.00000000 0.92828600 1.0
|
[
[
4.183250083815125,
2.5969692992533884,
2.3037572477043513
],
[
2.2313783890272973,
1.3852437829957558,
8.117015161451446
],
[
3.2294328466466085,
2.0048378147865864,
5.1445103653630415
],
[
5.084624446615823,
3.1565441514440686,
7.000558520999922
],
[
1.343540782884387,
0.8340725740841973,
3.3798973765852187
],
[
0.4658573519256322,
0.2892050956893772,
5.993901239856725
],
[
5.9695875015824695,
3.7059308337305583,
4.364873759344575
]
] |
[
[
4.4545733415221225,
0,
1.4956771859007556
],
[
1.9761899163342613,
3.9922295862811237,
1.4956771859007556
],
[
0,
0,
7.38136382
]
] |
[
3,
3,
3,
3,
3,
81,
49
] |
[
1,
1,
1
] | -0.24961
| 0
| 0.004299
| 160
| 160
|
[
"In",
"Li",
"Tl"
] |
mp-1959
|
mp-1959
|
PuO2
|
# generated using pymatgen
data_PuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80760455
_cell_length_b 3.80760455
_cell_length_c 3.80760455
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuO2
_chemical_formula_sum 'Pu1 O2'
_cell_volume 39.03377144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 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_PuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38476599
_cell_length_b 5.38476599
_cell_length_c 5.38476599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuO2
_chemical_formula_sum 'Pu4 O8'
_cell_volume 156.13508530
_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
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu3 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
],
[
1.0991607559550716,
0.7772240241499626,
1.9038022749999999
],
[
3.2974822678652154,
2.331672072449889,
5.711406825
]
] |
[
[
3.2974822678652154,
0,
1.9038022750000003
],
[
1.0991607559550718,
3.1088960965998518,
1.903802275
],
[
0,
0,
3.8076045499999993
]
] |
[
94,
8,
8
] |
[
1,
1,
1
] | -3.649765
| 0
| 0
| 225
| 225
|
[
"Pu",
"O"
] |
mp-569601
|
mp-569601
|
ErSi2Rh3
|
# generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50892612
_cell_length_b 5.50892612
_cell_length_c 3.68461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSi2Rh3
_chemical_formula_sum 'Er1 Si2 Rh3'
_cell_volume 96.84049279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ErSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50892612
_cell_length_b 5.50892612
_cell_length_c 3.68461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSi2Rh3
_chemical_formula_sum 'Er1 Si2 Rh3'
_cell_volume 96.84049424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.00000000 1.0
Si Si2 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
6.088534387609711e-16,
1.59028996640864,
2.754463099413231
],
[
1.2177068775219422e-15,
3.180579932817281,
7.882646052592427e-8
],
[
1.8423090000000009,
2.3854349496129603,
1.3772315891198457
],
[
1.842309,
6.468962684481137e-17,
2.75446306
],
[
1.8423090000000009,
2.3854349496129603,
-1.377231470880154
]
] |
[
[
3.684618,
0,
2.256177819890361e-16
],
[
1.8265603162829132e-15,
4.7708698992259215,
-2.7544629417603095
],
[
0,
0,
5.50892612
]
] |
[
68,
14,
14,
45,
45,
45
] |
[
1,
1,
1
] | -1.011986
| 0
| 0.047372
| 191
| 191
|
[
"Er",
"Si",
"Rh"
] |
mp-1025185
|
mp-1025185
|
Cs2CaCl4
|
# generated using pymatgen
data_Cs2CaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55990675
_cell_length_b 9.55990675
_cell_length_c 9.55990675
_cell_angle_alpha 146.96966030
_cell_angle_beta 146.96966030
_cell_angle_gamma 47.40870719
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaCl4
_chemical_formula_sum 'Cs2 Ca1 Cl4'
_cell_volume 258.58393812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35575200 0.35575200 0.00000000 1
Cs Cs1 1 0.64424800 0.64424800 0.00000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.15645700 0.15645700 0.00000000 1
Cl Cl4 1 0.84354300 0.84354300 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cs2CaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43517400
_cell_length_b 5.43517400
_cell_length_c 17.50671401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaCl4
_chemical_formula_sum 'Cs4 Ca2 Cl8'
_cell_volume 517.16787695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.64424800 1.0
Cs Cs1 1 0.50000000 0.50000000 0.85575200 1.0
Cs Cs2 1 0.50000000 0.50000000 0.14424800 1.0
Cs Cs3 1 0.00000000 0.00000000 0.35575200 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.84354300 1.0
Cl Cl7 1 0.50000000 0.50000000 0.65645700 1.0
Cl Cl8 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl9 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl10 1 0.50000000 0.50000000 0.34354300 1.0
Cl Cl11 1 0.00000000 0.00000000 0.15645700 1.0
Cl Cl12 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.6908297706975242,
1.8466258062290626,
5.702600828765723
],
[
3.0620030192728036,
3.34414137492259,
0.7672008382374795
],
[
0,
0,
0
],
[
0.7436139598203876,
0.812131860861444,
2.50796008979907
],
[
4.009218830149941,
4.378635320290209,
3.961841577204132
],
[
2.6054716021748474,
1.6809312165222463e-17,
-0.7725262708888103
],
[
-0.2290552071896835,
2.595383590575826,
-0.7725262706095887
]
] |
[
[
5.210943204349695,
0,
-1.5450525417776206
],
[
-0.458110414379367,
5.190767181151652,
-1.5450525412191773
],
[
0,
0,
9.55990675
]
] |
[
55,
55,
20,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.538339
| 5.1131
| 0
| 139
| 139
|
[
"Cs",
"Ca",
"Cl"
] |
mp-1079826
|
mp-1079826
|
ErSnPt
|
# generated using pymatgen
data_ErSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50701191
_cell_length_b 7.50701191
_cell_length_c 3.98754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999925
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPt
_chemical_formula_sum 'Er3 Sn3 Pt3'
_cell_volume 194.61227280
_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
Er Er0 1 0.40761400 0.40761400 0.50000000 1
Er Er1 1 0.59238600 0.00000000 0.50000000 1
Er Er2 1 0.00000000 0.59238600 0.50000000 1
Sn Sn3 1 0.74193600 0.74193600 0.00000000 1
Sn Sn4 1 0.25806400 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.25806400 0.00000000 1
Pt Pt6 1 0.66666700 0.33333300 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50701191
_cell_length_b 7.50701191
_cell_length_c 3.98754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPt
_chemical_formula_sum 'Er3 Sn3 Pt3'
_cell_volume 194.61227108
_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
Er Er0 1 0.40761400 0.40761400 0.50000000 1.0
Er Er1 1 0.59238600 0.00000000 0.50000000 1.0
Er Er2 1 0.00000000 0.59238600 0.50000000 1.0
Sn Sn3 1 0.74193600 0.74193600 0.00000000 1.0
Sn Sn4 1 0.25806400 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.25806400 0.00000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9937715000000011,
3.851257224810631,
5.283487480928532
],
[
1.9937715000000011,
2.6500058448949844,
1.5299815416528746
],
[
1.9937715,
2.7721567679413795e-16,
4.44704875731726
],
[
6.423350325445177e-16,
1.677741952820509,
6.53836712726729
],
[
1.8467181966719478e-15,
4.8235211168851055,
2.784861131089136
],
[
3.987543,
1.1821095638753783e-16,
1.9372895215422403
],
[
8.296844097388221e-16,
2.1670876899018725,
3.7535059266328883
],
[
3.987543000000002,
4.334175379803745,
-5.673422365289611e-8
],
[
1.9937715,
0,
1.2208329428531086e-16
]
] |
[
[
3.987543,
0,
2.441665885706217e-16
],
[
2.4890532292164658e-15,
6.501263069705616,
-3.7535060401013345
],
[
0,
0,
7.50701191
]
] |
[
68,
68,
68,
50,
50,
50,
78,
78,
78
] |
[
1,
1,
1
] | -1.087106
| 0
| 0
| 189
| 189
|
[
"Er",
"Pt",
"Sn"
] |
mp-676338
|
mp-676338
|
MgIn2O4
|
# generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36086867
_cell_length_b 6.36086867
_cell_length_c 6.36086867
_cell_angle_alpha 120.34036955
_cell_angle_beta 119.20077942
_cell_angle_gamma 90.40065174
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2O4
_chemical_formula_sum 'Mg2 In4 O8'
_cell_volume 182.58831577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1
In In2 1 0.88065300 0.13065300 0.75000000 1
In In3 1 0.11934700 0.86934700 0.25000000 1
In In4 1 0.00000000 0.50000000 0.50000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.26721400 0.74289000 0.52432400 1
O O7 1 0.71856600 0.74289000 0.97567600 1
O O8 1 0.26272300 0.27655400 0.51383000 1
O O9 1 0.73727700 0.25110700 0.01383000 1
O O10 1 0.26272300 0.74889300 0.98617000 1
O O11 1 0.73727700 0.72344600 0.48617000 1
O O12 1 0.28143400 0.25711000 0.02432400 1
O O13 1 0.73278600 0.25711000 0.47567600 1
|
# generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32811600
_cell_length_b 6.43755400
_cell_length_c 8.96412000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2O4
_chemical_formula_sum 'Mg4 In8 O16'
_cell_volume 365.17663142
_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 0.25000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.25000000 0.75000000 0.75000000 1.0
In In4 1 0.50000000 0.25000000 0.63065300 1.0
In In5 1 0.50000000 0.75000000 0.36934700 1.0
In In6 1 0.50000000 0.00000000 0.00000000 1.0
In In7 1 0.00000000 0.00000000 0.50000000 1.0
In In8 1 0.00000000 0.75000000 0.13065300 1.0
In In9 1 0.00000000 0.25000000 0.86934700 1.0
In In10 1 0.00000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.50000000 0.02432400 0.24289000 1.0
O O13 1 0.00000000 0.97567600 0.74289000 1.0
O O14 1 0.76383050 0.75000000 0.51272350 1.0
O O15 1 0.76383050 0.25000000 0.48727650 1.0
O O16 1 0.23616950 0.75000000 0.51272350 1.0
O O17 1 0.23616950 0.25000000 0.48727650 1.0
O O18 1 0.00000000 0.02432400 0.25711000 1.0
O O19 1 0.50000000 0.97567600 0.75711000 1.0
O O20 1 0.00000000 0.52432400 0.74289000 1.0
O O21 1 0.50000000 0.47567600 0.24289000 1.0
O O22 1 0.26383050 0.25000000 0.01272350 1.0
O O23 1 0.26383050 0.75000000 0.98727650 1.0
O O24 1 0.73616950 0.25000000 0.01272350 1.0
O O25 1 0.73616950 0.75000000 0.98727650 1.0
O O26 1 0.50000000 0.52432400 0.75711000 1.0
O O27 1 0.00000000 0.47567600 0.25711000 1.0
|
[
[
1.8678865835621827,
5.22888719198457,
6.2837210896549545
],
[
2.7448415887808784,
3.717161594345299e-16,
4.754317328909975
],
[
1.874113528067464,
3.238495595694067,
3.0924270043816717
],
[
5.483456233056477,
1.9903915962905026,
9.519494408064041
],
[
4.612728172343061,
5.228887191984569,
11.03803841856493
],
[
3.6787848805619703,
2.6144435959922854,
6.305960706222857
],
[
5.537860820318185,
4.08603023398127,
9.42461316571982
],
[
4.513048582019961,
1.21721173387332,
4.851010298399714
],
[
4.554389960895057,
1.2406894373653305,
7.783397552317941
],
[
5.396174884431819,
3.9881925257320474,
6.315336543500317
],
[
1.9613948766921212,
1.2406946662525218,
6.296584868945398
],
[
2.803179800228883,
3.9881977546192386,
4.828523860127773
],
[
2.84452117910398,
4.01167545811125,
7.760911114045999
],
[
1.819708940805756,
1.1428569580032992,
3.187308246725892
]
] |
[
[
5.489683177561758,
0,
3.1477659877615665
],
[
1.8678865835621825,
5.22888719198457,
3.103286754625762
],
[
0,
0,
6.360868670058385
]
] |
[
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.27746
| 1.2957
| 0.021404
| 74
| 74
|
[
"In",
"Mg",
"O"
] |
mp-2550
|
mp-2550
|
NdTe2
|
# generated using pymatgen
data_NdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50833100
_cell_length_b 4.50833100
_cell_length_c 9.18937900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTe2
_chemical_formula_sum 'Nd2 Te4'
_cell_volume 186.77457299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.72737700 1
Nd Nd1 1 0.50000000 0.00000000 0.27262300 1
Te Te2 1 0.00000000 0.50000000 0.36980300 1
Te Te3 1 0.50000000 0.00000000 0.63019700 1
Te Te4 1 0.50000000 0.50000000 0.00000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50833100
_cell_length_b 4.50833100
_cell_length_c 9.18937900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTe2
_chemical_formula_sum 'Nd2 Te4'
_cell_volume 186.77457299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.72737700 1.0
Nd Nd1 1 0.50000000 0.00000000 0.27262300 1.0
Te Te2 1 0.00000000 0.50000000 0.36980300 1.0
Te Te3 1 0.50000000 0.00000000 0.63019700 1.0
Te Te4 1 0.50000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.3802782821616966e-16,
2.2541655,
6.684142928883001
],
[
2.2541655,
0,
2.5052360711170003
],
[
-1.3802782821616966e-16,
2.2541655,
3.3982599223370005
],
[
2.2541655,
0,
5.791119077663001
],
[
2.2541655,
2.2541655,
2.760556564323393e-16
],
[
0,
0,
0
]
] |
[
[
4.508331,
0,
2.760556564323393e-16
],
[
-2.760556564323393e-16,
4.508331,
2.760556564323393e-16
],
[
0,
0,
9.189379
]
] |
[
60,
60,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.537225
| 0
| 0.002409
| 129
| 129
|
[
"Nd",
"Te"
] |
mp-19793
|
mp-19793
|
YbFeO3
|
# generated using pymatgen
data_YbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28953600
_cell_length_b 5.40804100
_cell_length_c 7.53636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbFeO3
_chemical_formula_sum 'Yb4 Fe4 O12'
_cell_volume 215.58543628
_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 0.01174700 0.94767800 0.75000000 1
Yb Yb1 1 0.51174700 0.55232200 0.25000000 1
Yb Yb2 1 0.48825300 0.44767800 0.75000000 1
Yb Yb3 1 0.98825300 0.05232200 0.25000000 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.70666200 0.29322400 0.45860300 1
O O9 1 0.20666200 0.20677600 0.54139700 1
O O10 1 0.79333800 0.79322400 0.04139700 1
O O11 1 0.29333800 0.70677600 0.95860300 1
O O12 1 0.29333800 0.70677600 0.54139700 1
O O13 1 0.79333800 0.79322400 0.45860300 1
O O14 1 0.20666200 0.20677600 0.95860300 1
O O15 1 0.70666200 0.29322400 0.04139700 1
O O16 1 0.07903800 0.48167700 0.25000000 1
O O17 1 0.57903800 0.01832300 0.75000000 1
O O18 1 0.42096200 0.98167700 0.25000000 1
O O19 1 0.92096200 0.51832300 0.75000000 1
|
# generated using pymatgen
data_YbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28953600
_cell_length_b 5.40804100
_cell_length_c 7.53636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbFeO3
_chemical_formula_sum 'Yb4 Fe4 O12'
_cell_volume 215.58543628
_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 0.01174700 0.94767800 0.75000000 1.0
Yb Yb1 1 0.51174700 0.55232200 0.25000000 1.0
Yb Yb2 1 0.48825300 0.44767800 0.75000000 1.0
Yb Yb3 1 0.98825300 0.05232200 0.25000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.70666200 0.29322400 0.45860300 1.0
O O9 1 0.20666200 0.20677600 0.54139700 1.0
O O10 1 0.79333800 0.79322400 0.04139700 1.0
O O11 1 0.29333800 0.70677600 0.95860300 1.0
O O12 1 0.29333800 0.70677600 0.54139700 1.0
O O13 1 0.79333800 0.79322400 0.45860300 1.0
O O14 1 0.20666200 0.20677600 0.95860300 1.0
O O15 1 0.70666200 0.29322400 0.04139700 1.0
O O16 1 0.07903800 0.48167700 0.25000000 1.0
O O17 1 0.57903800 0.01832300 0.75000000 1.0
O O18 1 0.42096200 0.98167700 0.25000000 1.0
O O19 1 0.92096200 0.51832300 0.75000000 1.0
|
[
[
0.06213617939199969,
5.125081478798,
5.652273
],
[
2.7069041793919997,
2.9869800212019997,
1.8840910000000004
],
[
2.582631820608,
2.421060978798,
5.652273
],
[
5.227399820608,
0.282959521202,
1.8840910000000004
],
[
-1.6557350250769128e-16,
2.7040205,
3.768182
],
[
2.644768,
0,
3.768182
],
[
2.644768,
0,
1.6194533328436736e-16
],
[
-1.6557350250769128e-16,
2.7040205,
1.6557350250769128e-16
],
[
3.737914088832,
1.585767414184,
3.456199139492
],
[
1.0931460888320002,
1.1182530858159998,
4.080164860508
],
[
4.196389911168,
4.289787914184,
0.31198286050800056
],
[
1.5516219111679996,
3.8222735858159997,
7.224381139492
],
[
1.5516219111679996,
3.8222735858159997,
4.080164860508001
],
[
4.196389911168,
4.289787914184,
3.4561991394920004
],
[
1.0931460888320002,
1.1182530858159998,
7.2243811394919994
],
[
3.737914088832,
1.585767414184,
0.31198286050800034
],
[
0.41807434636799984,
2.604928964757,
1.8840910000000002
],
[
3.0628423463680003,
0.09909153524299999,
5.652273
],
[
2.2266936536319997,
5.308949464757,
1.8840910000000004
],
[
4.871461653632,
2.8031120352429997,
5.652273
]
] |
[
[
5.289536,
0,
3.238906665687347e-16
],
[
-3.3114700501538255e-16,
5.408041,
3.3114700501538255e-16
],
[
0,
0,
7.536364
]
] |
[
70,
70,
70,
70,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.419116
| 0.5177
| 0
| 62
| 62
|
[
"Fe",
"O",
"Yb"
] |
mp-556741
|
mp-556741
|
KNaThF6
|
# generated using pymatgen
data_KNaThF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38138343
_cell_length_b 6.38138343
_cell_length_c 7.97659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999412
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaThF6
_chemical_formula_sum 'K2 Na2 Th2 F12'
_cell_volume 281.30513669
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.39126200 1
K K1 1 0.33333300 0.66666700 0.60873800 1
Na Na2 1 0.00000000 0.00000000 0.23452900 1
Na Na3 1 0.00000000 0.00000000 0.76547100 1
Th Th4 1 0.33333300 0.66666700 0.12126300 1
Th Th5 1 0.66666700 0.33333300 0.87873700 1
F F6 1 0.27616800 0.89274000 0.32127000 1
F F7 1 0.92405900 0.61071400 0.09709100 1
F F8 1 0.38928600 0.31334400 0.09709100 1
F F9 1 0.61071400 0.68665600 0.90290900 1
F F10 1 0.89274000 0.61657200 0.67873000 1
F F11 1 0.72383200 0.10726000 0.67873000 1
F F12 1 0.31334400 0.92405900 0.90290900 1
F F13 1 0.07594100 0.38928600 0.90290900 1
F F14 1 0.10726000 0.38342800 0.32127000 1
F F15 1 0.68665600 0.07594100 0.09709100 1
F F16 1 0.61657200 0.72383200 0.32127000 1
F F17 1 0.38342800 0.27616800 0.67873000 1
|
# generated using pymatgen
data_KNaThF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38138343
_cell_length_b 6.38138343
_cell_length_c 7.97659100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaThF6
_chemical_formula_sum 'K2 Na2 Th2 F12'
_cell_volume 281.30511979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666667 0.33333333 0.39126200 1.0
K K1 1 0.33333333 0.66666667 0.60873800 1.0
Na Na2 1 0.00000000 0.00000000 0.23452900 1.0
Na Na3 1 0.00000000 0.00000000 0.76547100 1.0
Th Th4 1 0.33333333 0.66666667 0.12126300 1.0
Th Th5 1 0.66666667 0.33333333 0.87873700 1.0
F F6 1 0.27616800 0.89274000 0.32127000 1.0
F F7 1 0.92405900 0.61071400 0.09709100 1.0
F F8 1 0.38928600 0.31334500 0.09709100 1.0
F F9 1 0.61071400 0.68665500 0.90290900 1.0
F F10 1 0.89274000 0.61657200 0.67873000 1.0
F F11 1 0.72383200 0.10726000 0.67873000 1.0
F F12 1 0.31334500 0.92405900 0.90290900 1.0
F F13 1 0.07594100 0.38928600 0.90290900 1.0
F F14 1 0.10726000 0.38342800 0.32127000 1.0
F F15 1 0.68665500 0.07594100 0.09709100 1.0
F F16 1 0.61657200 0.72383200 0.32127000 1.0
F F17 1 0.38342800 0.27616800 0.67873000 1.0
|
[
[
2.042465900060499e-15,
3.684293331964084,
4.855654052158001
],
[
3.190691998576452,
1.842146665982042,
3.120936947842002
],
[
0,
0,
6.1058490893610005
],
[
0,
0,
1.870741910639
],
[
3.190691998576452,
1.842146665982042,
7.009325645567001
],
[
2.042465900060499e-15,
3.684293331964084,
0.9672653544330019
],
[
2.6517585944809006,
3.407448162413639,
5.413951609430002
],
[
-1.706295932154722,
3.7947576567896975,
7.202135803219
],
[
0.9488160796166804,
5.106751091622102,
7.202135803219001
],
[
2.2418759189597717,
0.4196889063240247,
0.7744551967810019
],
[
-1.6250577231789678,
4.000214116593341,
2.562639390570001
],
[
0.5389334040955522,
2.1189918355324875,
2.562639390570001
],
[
2.4332121460384073,
3.375079803345668,
0.7744551967810027
],
[
4.896987930731176,
1.7316823411564293,
0.7744551967810029
],
[
4.815749721755421,
1.526225881352786,
5.413951609430002
],
[
0.7574798525380462,
2.151360194600458,
7.202135803219001
],
[
2.104567679493033,
0.5927659541797019,
5.4139516094300015
],
[
1.0861243190834196,
4.933674043766425,
2.562639390570002
]
] |
[
[
6.381383997152902,
0,
1.8076989628349053e-15
],
[
-3.1906919985764497,
5.5264399979461265,
3.9074703958407287e-16
],
[
0,
0,
7.976591
]
] |
[
19,
19,
11,
11,
90,
90,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.884851
| 6.5767
| 0
| 147
| 147
|
[
"F",
"K",
"Na",
"Th"
] |
mp-780737
|
mp-780737
|
SrTaNO2
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73112100
_cell_length_b 5.74288568
_cell_length_c 8.18980999
_cell_angle_alpha 90.05389724
_cell_angle_beta 90.01695827
_cell_angle_gamma 90.09372236
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr4 Ta4 N4 O8'
_cell_volume 269.55213896
_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 0.00392000 0.00328500 0.24877700 1
Sr Sr1 1 0.51381600 0.50827800 0.24854700 1
Sr Sr2 1 0.48899100 0.50562600 0.72497400 1
Sr Sr3 1 0.97883100 0.00296500 0.72560500 1
Ta Ta4 1 0.49715600 0.00385300 0.99810900 1
Ta Ta5 1 0.49478900 0.01746000 0.48527700 1
Ta Ta6 1 0.99953300 0.50515400 0.97369400 1
Ta Ta7 1 0.99701600 0.48836800 0.49184100 1
N N8 1 0.00281600 0.53919800 0.73772600 1
N N9 1 0.73226700 0.26876800 0.50185100 1
N N10 1 0.23161400 0.22934800 0.50323000 1
N N11 1 0.49648400 0.03131800 0.23034600 1
O O12 1 0.51048300 0.94869900 0.73599800 1
O O13 1 0.77900500 0.77242400 0.46201100 1
O O14 1 0.77955900 0.77698700 0.00440500 1
O O15 1 0.27981900 0.71755400 0.00373700 1
O O16 1 0.27868600 0.72331600 0.46333600 1
O O17 1 0.99371500 0.46259800 0.22916900 1
O O18 1 0.72094800 0.27620000 0.96187000 1
O O19 1 0.22055100 0.21860200 0.96149900 1
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73112100
_cell_length_b 5.74288568
_cell_length_c 8.18980999
_cell_angle_alpha 90.05389724
_cell_angle_beta 90.01695827
_cell_angle_gamma 90.09372236
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr4 Ta4 N4 O8'
_cell_volume 269.55213894
_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 0.00392000 0.00328500 0.24877700 1.0
Sr Sr1 1 0.51381600 0.50827800 0.24854700 1.0
Sr Sr2 1 0.48899100 0.50562600 0.72497400 1.0
Sr Sr3 1 0.97883100 0.00296500 0.72560500 1.0
Ta Ta4 1 0.49715600 0.00385300 0.99810900 1.0
Ta Ta5 1 0.49478900 0.01746000 0.48527700 1.0
Ta Ta6 1 0.99953300 0.50515400 0.97369400 1.0
Ta Ta7 1 0.99701600 0.48836800 0.49184100 1.0
N N8 1 0.00281600 0.53919800 0.73772600 1.0
N N9 1 0.73226700 0.26876800 0.50185100 1.0
N N10 1 0.23161400 0.22934800 0.50323000 1.0
N N11 1 0.49648400 0.03131800 0.23034600 1.0
O O12 1 0.51048300 0.94869900 0.73599800 1.0
O O13 1 0.77900500 0.77242400 0.46201100 1.0
O O14 1 0.77955900 0.77698700 0.00440500 1.0
O O15 1 0.27981900 0.71755400 0.00373700 1.0
O O16 1 0.27868600 0.72331600 0.46333600 1.0
O O17 1 0.99371500 0.46259800 0.22916900 1.0
O O18 1 0.72094800 0.27620000 0.96187000 1.0
O O19 1 0.22055100 0.21860200 0.96149900 1.0
|
[
[
5.708685620177257,
0.018865345864070484,
6.150701742230226
],
[
2.7911547867217843,
2.9189772496493207,
6.1561784209723465
],
[
2.933404942185157,
2.9037471439471854,
2.2542753798795268
],
[
0.12134995308733892,
0.017027625719016434,
2.24722302122303
],
[
2.881895883139294,
0.022127299121541426,
0.014654779455504946
],
[
2.8955892918740282,
0.10027060541451162,
4.214720909444814
],
[
0.00742265804209209,
2.9010365067332304,
0.21816931337286802
],
[
0.021690174434622053,
2.804636599374239,
4.164358874911235
],
[
5.720048001380397,
3.0965469586651673,
2.149195596221534
],
[
1.536935387960815,
1.5435011498308968,
4.0807434552527075
],
[
4.405867809763453,
1.3171169994620509,
4.068387501398802
],
[
2.886005246421916,
0.17985537344625857,
6.3026350994700895
],
[
2.814394631490231,
5.448260199664476,
2.166420958459895
],
[
1.2738064164398286,
4.435934829135093,
4.40982563754362
],
[
1.2706742476652606,
4.462139569828473,
8.157557417997026
],
[
4.1341861220919895,
4.120823253012856,
8.161859438839018
],
[
4.140733619344691,
4.153913701374735,
4.397860163071549
],
[
0.040366479428746306,
2.656642698942855,
6.315447829406699
],
[
1.6018757718136223,
1.5861822001997772,
0.31329620268727143
],
[
4.469170233497443,
1.2554040598409546,
0.31517464861714467
]
] |
[
[
5.731120748968972,
0,
-0.001696283683154295
],
[
0.009395599465359561,
5.742875453293907,
0.005402241574663607
],
[
0,
0,
8.18980999
]
] |
[
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.739475
| 0.734
| 0.01071
| 1
| 1
|
[
"N",
"O",
"Sr",
"Ta"
] |
mp-1205594
|
mp-1205594
|
Sr2TaAlO6
|
# generated using pymatgen
data_Sr2TaAlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55997072
_cell_length_b 5.55997072
_cell_length_c 5.55997072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaAlO6
_chemical_formula_sum 'Sr2 Ta1 Al1 O6'
_cell_volume 121.53532198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74567200 0.74567200 0.25432800 1
O O5 1 0.25432800 0.25432800 0.74567200 1
O O6 1 0.74567200 0.25432800 0.74567200 1
O O7 1 0.25432800 0.74567200 0.25432800 1
O O8 1 0.25432800 0.74567200 0.74567200 1
O O9 1 0.74567200 0.25432800 0.25432800 1
|
# generated using pymatgen
data_Sr2TaAlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86298600
_cell_length_b 7.86298600
_cell_length_c 7.86298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaAlO6
_chemical_formula_sum 'Sr8 Ta4 Al4 O24'
_cell_volume 486.14128767
_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 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta8 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta9 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta10 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.74567200 0.00000000 0.00000000 1.0
O O17 1 0.75432800 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24567200 1.0
O O19 1 0.00000000 0.50000000 0.75432800 1.0
O O20 1 0.00000000 0.74567200 0.00000000 1.0
O O21 1 0.00000000 0.25432800 0.00000000 1.0
O O22 1 0.74567200 0.50000000 0.50000000 1.0
O O23 1 0.75432800 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74567200 1.0
O O25 1 0.00000000 0.00000000 0.25432800 1.0
O O26 1 0.00000000 0.24567200 0.50000000 1.0
O O27 1 0.00000000 0.75432800 0.50000000 1.0
O O28 1 0.24567200 0.00000000 0.50000000 1.0
O O29 1 0.25432800 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74567200 1.0
O O31 1 0.50000000 0.50000000 0.25432800 1.0
O O32 1 0.50000000 0.74567200 0.50000000 1.0
O O33 1 0.50000000 0.25432800 0.50000000 1.0
O O34 1 0.24567200 0.50000000 0.00000000 1.0
O O35 1 0.25432800 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24567200 1.0
O O37 1 0.50000000 0.00000000 0.75432800 1.0
O O38 1 0.50000000 0.24567200 0.00000000 1.0
O O39 1 0.50000000 0.75432800 0.00000000 1.0
|
[
[
1.605025295939221,
1.1349242707345673,
2.779985360000002
],
[
4.815075887817657,
3.4047728122037,
8.33995608
],
[
0,
0,
0
],
[
3.2100505918784386,
2.2698485414691336,
5.559970720000001
],
[
4.787289689894357,
3.3851250032287443,
5.559970720000002
],
[
1.6328114938625191,
1.154572079709524,
5.559970720000002
],
[
3.9986701408863983,
1.1545720797095231,
4.194041593276162
],
[
2.4214310428704784,
3.3851250032287434,
6.9258998467238415
],
[
3.9986701408863983,
1.1545720797095231,
6.9258998467238415
],
[
2.4214310428704784,
3.3851250032287434,
4.194041593276161
]
] |
[
[
4.815075887817656,
0,
2.7799853600000004
],
[
1.6050252959392188,
4.539697082938267,
2.7799853600000004
],
[
0,
0,
5.55997072
]
] |
[
38,
38,
73,
13,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.486863
| 3.577
| 0
| 225
| 225
|
[
"Al",
"O",
"Sr",
"Ta"
] |
mp-1208265
|
mp-1208265
|
Ti2CrSe4
|
# generated using pymatgen
data_Ti2CrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99979427
_cell_length_b 6.99979427
_cell_length_c 6.31812086
_cell_angle_alpha 64.34352170
_cell_angle_beta 64.34352170
_cell_angle_gamma 29.53891613
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrSe4
_chemical_formula_sum 'Ti2 Cr1 Se4'
_cell_volume 136.46719997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74683500 0.74683500 0.28480000 1
Ti Ti1 1 0.25316500 0.25316500 0.71520000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.88626200 0.88626200 0.45059100 1
Se Se4 1 0.11373800 0.11373800 0.54940900 1
Se Se5 1 0.62941700 0.62941700 0.03410700 1
Se Se6 1 0.37058300 0.37058300 0.96589300 1
|
# generated using pymatgen
data_Ti2CrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.53703399
_cell_length_b 3.56892000
_cell_length_c 6.31812086
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60063862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrSe4
_chemical_formula_sum 'Ti4 Cr2 Se8'
_cell_volume 272.93439979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24683500 0.50000000 0.71520000 1.0
Ti Ti1 1 0.25316500 0.00000000 0.28480000 1.0
Ti Ti2 1 0.74683500 0.00000000 0.71520000 1.0
Ti Ti3 1 0.75316500 0.50000000 0.28480000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.38626200 0.50000000 0.54940900 1.0
Se Se7 1 0.11373800 0.00000000 0.45059100 1.0
Se Se8 1 0.12941700 0.50000000 0.96589300 1.0
Se Se9 1 0.37058300 0.00000000 0.03410700 1.0
Se Se10 1 0.88626200 0.00000000 0.54940900 1.0
Se Se11 1 0.61373800 0.50000000 0.45059100 1.0
Se Se12 1 0.62941700 0.00000000 0.96589300 1.0
Se Se13 1 0.87058300 0.50000000 0.03410700 1.0
|
[
[
0.6682711566330309,
1.6089328873368334,
2.5347750496349533
],
[
2.0615166492470443,
4.040410115952609,
0.8196079517660096
],
[
0,
0,
0
],
[
0.06753784290824139,
2.5455431131951944,
0.2561733173888602
],
[
2.6622499629718335,
3.1037998900942494,
3.0982096840121027
],
[
1.2542838197225503,
0.19268214181319304,
4.757540857235322
],
[
1.4755039861575243,
5.456660861476251,
-1.4031578558343585
]
] |
[
[
3.4510008054880545,
0,
-0.9098260219016854
],
[
-0.7212129996079798,
5.649343003289443,
-2.7355852466973527
],
[
0,
0,
6.99979427
]
] |
[
22,
22,
24,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.228798
| 0
| 0.017425
| 12
| 12
|
[
"Cr",
"Se",
"Ti"
] |
mp-1183815
|
mp-1183815
|
DyAg3
|
# generated using pymatgen
data_DyAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26548527
_cell_length_b 5.26548527
_cell_length_c 5.26548527
_cell_angle_alpha 130.34422523
_cell_angle_beta 130.34422523
_cell_angle_gamma 72.85706073
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAg3
_chemical_formula_sum 'Dy1 Ag3'
_cell_volume 82.83871079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_DyAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42189000
_cell_length_b 4.42189000
_cell_length_c 8.47320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAg3
_chemical_formula_sum 'Dy2 Ag6'
_cell_volume 165.67742144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag3 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.7951356630148023,
0.9800434577477058,
0.7760181206406171
],
[
0.3590291660838055,
2.940130373243118,
0.7760181206498473
],
[
1.5770824145493039,
1.9600869154954117,
-1.8567245143547677
]
] |
[
[
4.0131889114803005,
0,
-1.856724514363998
],
[
-0.859024082381693,
3.9201738309908247,
-1.856724514345538
],
[
0,
0,
5.26548527
]
] |
[
66,
47,
47,
47
] |
[
1,
1,
1
] | -0.230673
| 0
| 0.0358
| 139
| 139
|
[
"Ag",
"Dy"
] |
mp-1014251
|
mp-1014251
|
HfZnN2
|
# generated using pymatgen
data_HfZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26518375
_cell_length_b 3.26518375
_cell_length_c 5.32148800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999488
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnN2
_chemical_formula_sum 'Hf1 Zn1 N2'
_cell_volume 49.13364611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.79239500 1
Zn Zn1 1 0.33333300 0.66666700 0.34330100 1
N N2 1 0.33333300 0.66666700 0.97651400 1
N N3 1 0.66666700 0.33333300 0.54049000 1
|
# generated using pymatgen
data_HfZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26518375
_cell_length_b 3.26518375
_cell_length_c 5.32148800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnN2
_chemical_formula_sum 'Hf1 Zn1 N2'
_cell_volume 49.13364366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.79239500 1.0
Zn Zn1 1 0.33333333 0.66666667 0.34330100 1.0
N N2 1 0.33333333 0.66666667 0.97651400 1.0
N N3 1 0.66666667 0.33333333 0.54049000 1.0
|
[
[
0,
0,
1.1047675162400004
],
[
1.6325920013442803,
0.9425773341930765,
3.4946158481120007
],
[
1.6325920013442803,
0.9425773341930765,
0.12498046716800132
],
[
-1.2083608198075225e-16,
1.8851546683861538,
2.4452769508800003
]
] |
[
[
3.2651840026885597,
0,
9.24951348760498e-16
],
[
-1.6325920013442796,
2.8277320025792303,
1.9993484140327259e-16
],
[
0,
0,
5.321488
]
] |
[
72,
30,
7,
7
] |
[
1,
1,
1
] | -1.171242
| 2.2797
| 0
| 156
| 156
|
[
"Hf",
"Zn",
"N"
] |
mp-1186510
|
mp-1186510
|
PrSmIn2
|
# generated using pymatgen
data_PrSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57176243
_cell_length_b 5.57176243
_cell_length_c 5.57176243
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSmIn2
_chemical_formula_sum 'Pr1 Sm1 In2'
_cell_volume 122.31022774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87966199
_cell_length_b 7.87966199
_cell_length_c 7.87966199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSmIn2
_chemical_formula_sum 'Pr4 Sm4 In8'
_cell_volume 489.24091002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.2168585388211426,
2.2746624869182797,
5.571762429999999
],
[
0,
0,
0
],
[
4.825287808231714,
3.411993730377419,
8.357643645
],
[
1.6084292694105717,
1.13733124345914,
2.7858812150000003
]
] |
[
[
4.825287808231715,
0,
2.7858812150000003
],
[
1.6084292694105717,
4.549324973836558,
2.7858812150000003
],
[
0,
0,
5.57176243
]
] |
[
59,
62,
49,
49
] |
[
1,
1,
1
] | -0.467443
| 0
| 0.0185
| 225
| 225
|
[
"In",
"Pr",
"Sm"
] |
mp-557158
|
mp-557158
|
CrMoF6
|
# generated using pymatgen
data_CrMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58217820
_cell_length_b 5.58217820
_cell_length_c 5.58217832
_cell_angle_alpha 56.05789464
_cell_angle_beta 56.05789464
_cell_angle_gamma 56.05790087
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrMoF6
_chemical_formula_sum 'Cr1 Mo1 F6'
_cell_volume 111.76740992
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.88790300 0.63358800 0.23769200 1
F F3 1 0.11209700 0.36641200 0.76230800 1
F F4 1 0.76230800 0.11209700 0.36641200 1
F F5 1 0.23769200 0.88790300 0.63358800 1
F F6 1 0.63358800 0.23769200 0.88790300 1
F F7 1 0.36641200 0.76230800 0.11209700 1
|
# generated using pymatgen
data_CrMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24632776
_cell_length_b 5.24632776
_cell_length_c 14.06678935
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrMoF6
_chemical_formula_sum 'Cr3 Mo3 F18'
_cell_volume 335.30223973
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.33333333 0.66666667 0.16666667 1.0
Mo Mo4 1 1.00000000 0.00000000 0.50000000 1.0
Mo Mo5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.63484200 0.01536900 0.25306100 1.0
F F7 1 0.03182467 0.31796433 0.08027233 1.0
F F8 1 0.68203567 0.71386033 0.08027233 1.0
F F9 1 0.98463100 0.61947300 0.25306100 1.0
F F10 1 0.38052700 0.36515800 0.25306100 1.0
F F11 1 0.28613967 0.96817533 0.08027233 1.0
F F12 1 0.30150867 0.34870233 0.58639433 1.0
F F13 1 0.69849133 0.65129767 0.41360567 1.0
F F14 1 0.34870233 0.04719367 0.41360567 1.0
F F15 1 0.65129767 0.95280633 0.58639433 1.0
F F16 1 0.04719367 0.69849133 0.58639433 1.0
F F17 1 0.95280633 0.30150867 0.41360567 1.0
F F18 1 0.96817533 0.68203567 0.91972767 1.0
F F19 1 0.36515800 0.98463100 0.74693900 1.0
F F20 1 0.01536900 0.38052700 0.74693900 1.0
F F21 1 0.31796433 0.28613967 0.91972767 1.0
F F22 1 0.71386033 0.03182467 0.91972767 1.0
F F23 1 0.61947300 0.63484200 0.74693900 1.0
|
[
[
0,
0,
0
],
[
3.145129257496598,
2.1617621099846196,
5.256430843413661
],
[
4.407409885738756,
3.838870125483347,
5.095278619726173
],
[
1.8828486292544406,
0.48465409448589175,
5.4175830671011465
],
[
1.7839955423114888,
3.2958571010763107,
6.393601978197881
],
[
4.506262972681706,
1.0276671188929285,
4.11925970862944
],
[
2.152042986760813,
2.7393330634818707,
3.4922863384120935
],
[
4.138215528232383,
1.584191156487369,
7.0205753484152265
]
] |
[
[
4.630987242196678,
0,
2.465341683413661
],
[
1.6592712727965178,
4.323524219969239,
2.465341683413661
],
[
0,
0,
5.58217832
]
] |
[
24,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.91022
| 0
| 0
| 148
| 148
|
[
"Cr",
"F",
"Mo"
] |
mp-1521024
|
mp-1521024
|
BaCaEuWO6
|
# generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96967480
_cell_length_b 5.96967480
_cell_length_c 5.96967480
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuWO6
_chemical_formula_sum 'Ba1 Ca1 Eu1 W1 O6'
_cell_volume 150.43088887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 -0.00000000 -0.00000000 1
Eu Eu2 1 0.25000000 0.25000000 0.25000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73136887 0.26863113 0.26863113 1
O O5 1 0.26863113 0.73136887 0.73136887 1
O O6 1 0.73136887 0.26863113 0.73136887 1
O O7 1 0.26863113 0.73136887 0.26863113 1
O O8 1 0.73136887 0.73136887 0.26863113 1
O O9 1 0.26863113 0.26863113 0.73136887 1
|
# generated using pymatgen
data_BaCaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44239507
_cell_length_b 8.44239507
_cell_length_c 8.44239507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuWO6
_chemical_formula_sum 'Ba4 Ca4 Eu4 W4 O24'
_cell_volume 601.72355659
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu8 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu9 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu10 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu11 1 0.25000000 0.75000000 0.25000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26863113 1.0
O O17 1 0.00000000 0.00000000 0.73136887 1.0
O O18 1 0.00000000 0.76863113 0.50000000 1.0
O O19 1 0.00000000 0.23136887 0.50000000 1.0
O O20 1 0.73136887 0.00000000 0.00000000 1.0
O O21 1 0.76863113 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76863113 1.0
O O23 1 0.00000000 0.50000000 0.23136887 1.0
O O24 1 0.00000000 0.26863113 0.00000000 1.0
O O25 1 0.00000000 0.73136887 0.00000000 1.0
O O26 1 0.73136887 0.50000000 0.50000000 1.0
O O27 1 0.76863113 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76863113 1.0
O O29 1 0.50000000 0.00000000 0.23136887 1.0
O O30 1 0.50000000 0.76863113 0.00000000 1.0
O O31 1 0.50000000 0.23136887 0.00000000 1.0
O O32 1 0.23136887 0.00000000 0.50000000 1.0
O O33 1 0.26863113 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26863113 1.0
O O35 1 0.50000000 0.50000000 0.73136887 1.0
O O36 1 0.50000000 0.26863113 0.50000000 1.0
O O37 1 0.50000000 0.73136887 0.50000000 1.0
O O38 1 0.23136887 0.50000000 0.00000000 1.0
O O39 1 0.26863113 0.50000000 0.50000000 1.0
|
[
[
1.7232966763772632,
1.218554765862604,
2.9848374
],
[
0,
0,
0
],
[
5.169890029131787,
3.655664297587806,
8.954512199999998
],
[
3.4465933527545256,
2.4371095317252056,
5.969674799999999
],
[
2.6491589433781986,
3.564852088568183,
4.588477887256523
],
[
4.244027762130851,
1.3093669748822252,
7.3508717127434755
],
[
4.244027762130852,
1.3093669748822252,
4.5884778872565235
],
[
2.6491589433781986,
3.564852088568183,
7.3508717127434755
],
[
5.041462171507176,
3.5648520885681836,
5.969674799999999
],
[
1.8517245340018733,
1.3093669748822259,
5.9696748
]
] |
[
[
5.169890029131788,
0,
2.9848373999999995
],
[
1.7232966763772615,
4.874219063450407,
2.984837399999999
],
[
0,
0,
5.969674799999999
]
] |
[
56,
20,
63,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.966022
| 0.5858
| 0.039064
| 216
| 216
|
[
"Ba",
"Ca",
"Eu",
"O",
"W"
] |
mp-632760
|
mp-632760
|
Na2H6PtO6
|
# generated using pymatgen
data_Na2H6PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91767039
_cell_length_b 5.91767039
_cell_length_c 4.61623300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000435
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H6PtO6
_chemical_formula_sum 'Na2 H6 Pt1 O6'
_cell_volume 139.99736998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.95413200 1
Na Na1 1 0.33333300 0.66666700 0.04586800 1
H H2 1 0.18496000 0.32461200 0.59333100 1
H H3 1 0.13965200 0.81504000 0.59333100 1
H H4 1 0.67538800 0.86034800 0.59333100 1
H H5 1 0.81504000 0.67538800 0.40666900 1
H H6 1 0.86034800 0.18496000 0.40666900 1
H H7 1 0.32461200 0.13965200 0.40666900 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.27935000 0.29471800 0.75178900 1
O O10 1 0.01536800 0.72065000 0.75178900 1
O O11 1 0.70528200 0.98463200 0.75178900 1
O O12 1 0.72065000 0.70528200 0.24821100 1
O O13 1 0.98463200 0.27935000 0.24821100 1
O O14 1 0.29471800 0.01536800 0.24821100 1
|
# generated using pymatgen
data_Na2H6PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91767039
_cell_length_b 5.91767039
_cell_length_c 4.61623300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H6PtO6
_chemical_formula_sum 'Na2 H6 Pt1 O6'
_cell_volume 139.99737617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.95413200 1.0
Na Na1 1 0.33333333 0.66666667 0.04586800 1.0
H H2 1 0.18496000 0.32461200 0.59333100 1.0
H H3 1 0.13965200 0.81504000 0.59333100 1.0
H H4 1 0.67538800 0.86034800 0.59333100 1.0
H H5 1 0.81504000 0.67538800 0.40666900 1.0
H H6 1 0.86034800 0.18496000 0.40666900 1.0
H H7 1 0.32461200 0.13965200 0.40666900 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.27935000 0.29471800 0.75178900 1.0
O O10 1 0.01536800 0.72065000 0.75178900 1.0
O O11 1 0.70528200 0.98463200 0.75178900 1.0
O O12 1 0.72065000 0.70528200 0.24821100 1.0
O O13 1 0.98463200 0.27935000 0.24821100 1.0
O O14 1 0.29471800 0.01536800 0.24821100 1.0
|
[
[
0.21173737524400077,
1.7082842214409308,
2.958835324696055
],
[
4.404495624756001,
3.4165684428818617,
2.593921092795237e-7
],
[
1.8772788578770014,
4.176959915529649,
-1.5851542149061024
],
[
1.8772788578770017,
4.409156740044786,
1.451095961764684
],
[
1.8772788578770006,
1.6635886730711502,
0.13405903131774718
],
[
2.738954142123001,
0.9478927487931442,
4.543989798994266
],
[
2.738954142123001,
0.7156959242780065,
1.5077396223234805
],
[
2.738954142123002,
3.461263991251642,
2.824776552770417
],
[
0,
0,
0
],
[
1.1457998091630013,
3.6932250725442204,
-2.0413415443268446
],
[
1.145799809163002,
5.046093928577479,
1.260262975385397
],
[
1.1457998091630006,
1.5103863275238854,
0.7810793471177752
],
[
3.4704331908370007,
1.4316275917785726,
5.000177128415008
],
[
3.4704331908370003,
0.07875873574531292,
1.698572608702767
],
[
3.4704331908370016,
3.614466336798907,
2.177756236970389
]
] |
[
[
4.616233,
0,
2.826627483784192e-16
],
[
1.9620850497238624e-15,
5.124852664322792,
-2.9588348059118355
],
[
0,
0,
5.91767039
]
] |
[
11,
11,
1,
1,
1,
1,
1,
1,
78,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.381884
| 2.6718
| 0
| 147
| 147
|
[
"H",
"Na",
"O",
"Pt"
] |
mp-5046
|
mp-5046
|
BeSO4
|
# generated using pymatgen
data_BeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76455204
_cell_length_b 4.76455204
_cell_length_c 4.76455204
_cell_angle_alpha 122.31601156
_cell_angle_beta 122.31601156
_cell_angle_gamma 86.03327713
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSO4
_chemical_formula_sum 'Be1 S1 O4'
_cell_volume 73.61106727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25000000 0.75000000 0.50000000 1
S S1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.64620900 0.75327700 0.63911100 1
O O3 1 0.99290200 0.35379100 0.10706800 1
O O4 1 0.11416600 0.00709800 0.36088900 1
O O5 1 0.24672300 0.88583400 0.89293200 1
|
# generated using pymatgen
data_BeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59680000
_cell_length_b 4.59680000
_cell_length_c 6.96725800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSO4
_chemical_formula_sum 'Be2 S2 O8'
_cell_volume 147.22213466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.50000000 0.00000000 0.25000000 1.0
Be Be1 1 0.00000000 0.50000000 0.75000000 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.37308950 0.26602150 0.38018750 1.0
O O5 1 0.23397850 0.87308950 0.11981250 1.0
O O6 1 0.62691050 0.73397850 0.38018750 1.0
O O7 1 0.76602150 0.12691050 0.11981250 1.0
O O8 1 0.87308950 0.76602150 0.88018750 1.0
O O9 1 0.73397850 0.37308950 0.61981250 1.0
O O10 1 0.12691050 0.23397850 0.88018750 1.0
O O11 1 0.26602150 0.62691050 0.61981250 1.0
|
[
[
0.09075631946635385,
2.877701327351789,
0.16479890203902636
],
[
0,
0,
0
],
[
2.5933457825820136,
0.027234565362057858,
2.1741529337442813
],
[
2.9162338685387237,
3.3988875701511256,
-3.024348308285465
],
[
-0.46019229399357686,
2.8902749636847638,
1.6993112538150932
],
[
0.561405971397414,
1.3574731070734893,
-0.18992027146361978
]
] |
[
[
4.026582357460723,
0,
-2.2174771182203368
],
[
-1.2211856931984353,
3.8369351031357177,
-2.2174771178745187
],
[
0,
0,
4.76455204
]
] |
[
4,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.386496
| 7.0754
| 0
| 82
| 82
|
[
"Be",
"S",
"O"
] |
mp-1080622
|
mp-1080622
|
KRhF6
|
# generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98343889
_cell_length_b 4.98343889
_cell_length_c 4.98343832
_cell_angle_alpha 97.92275066
_cell_angle_beta 97.92275066
_cell_angle_gamma 97.92274346
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRhF6
_chemical_formula_sum 'K1 Rh1 F6'
_cell_volume 119.84896203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68287600 0.07525300 0.78021700 1
F F3 1 0.78021700 0.68287600 0.07525300 1
F F4 1 0.07525300 0.78021700 0.68287600 1
F F5 1 0.31712400 0.92474700 0.21978300 1
F F6 1 0.21978300 0.31712400 0.92474700 1
F F7 1 0.92474700 0.21978300 0.31712400 1
|
# generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51768799
_cell_length_b 7.51768799
_cell_length_c 7.34609104
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRhF6
_chemical_formula_sum 'K3 Rh3 F18'
_cell_volume 359.54688599
_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
K K0 1 0.00000000 0.00000000 0.50000000 1.0
K K1 1 0.66666667 0.33333333 0.83333333 1.0
K K2 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.17009400 0.73256500 0.51278200 1.0
F F7 1 0.26743500 0.43752900 0.51278200 1.0
F F8 1 0.56247100 0.82990600 0.51278200 1.0
F F9 1 0.82990600 0.26743500 0.48721800 1.0
F F10 1 0.73256500 0.56247100 0.48721800 1.0
F F11 1 0.43752900 0.17009400 0.48721800 1.0
F F12 1 0.83676067 0.06589833 0.84611533 1.0
F F13 1 0.93410167 0.77086233 0.84611533 1.0
F F14 1 0.22913767 0.16323933 0.84611533 1.0
F F15 1 0.49657267 0.60076833 0.82055133 1.0
F F16 1 0.39923167 0.89580433 0.82055133 1.0
F F17 1 0.10419567 0.50342733 0.82055133 1.0
F F18 1 0.50342733 0.39923167 0.17944867 1.0
F F19 1 0.60076833 0.10419567 0.17944867 1.0
F F20 1 0.89580433 0.49657267 0.17944867 1.0
F F21 1 0.16323933 0.93410167 0.15388467 1.0
F F22 1 0.06589833 0.22913767 0.15388467 1.0
F F23 1 0.77086233 0.83676067 0.15388467 1.0
|
[
[
2.0733755896380286,
2.4361913191482842,
1.8048127042872242
],
[
0,
0,
0
],
[
4.314183075631815,
1.5451494717871603,
0.24222581722207917
],
[
1.3918480350513625,
1.0708668733927345,
4.239614751687661
],
[
0.35508433751038904,
4.505721227616837,
0.7941828480347364
],
[
-0.16743189635575761,
3.3272331665094077,
3.3673995913523687
],
[
2.7549031442246954,
3.8015157649038334,
-0.629989343113213
],
[
3.791666841765668,
0.3666614106797312,
2.8154425605397115
]
] |
[
[
4.935871016493902,
0,
-0.686906455712776
],
[
-0.7891198372178444,
4.8723826382965685,
-0.686906455712776
],
[
0,
0,
4.98343832
]
] |
[
19,
45,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.163919
| 0
| 0
| 148
| 148
|
[
"F",
"K",
"Rh"
] |
mp-570262
|
mp-570262
|
Cs3ZnCl5
|
# generated using pymatgen
data_Cs3ZnCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93930887
_cell_length_b 9.93930887
_cell_length_c 9.93930887
_cell_angle_alpha 123.47224328
_cell_angle_beta 123.47224328
_cell_angle_gamma 84.08425407
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ZnCl5
_chemical_formula_sum 'Cs6 Zn2 Cl10'
_cell_volume 654.05584182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16586600 0.66586600 0.83173200 1
Cs Cs1 1 0.33413400 0.16586600 0.50000000 1
Cs Cs2 1 0.25000000 0.25000000 0.00000000 1
Cs Cs3 1 0.83413400 0.33413400 0.16826800 1
Cs Cs4 1 0.75000000 0.75000000 0.00000000 1
Cs Cs5 1 0.66586600 0.83413400 0.50000000 1
Zn Zn6 1 0.75000000 0.25000000 0.50000000 1
Zn Zn7 1 0.25000000 0.75000000 0.50000000 1
Cl Cl8 1 0.98056000 0.20374800 0.50000000 1
Cl Cl9 1 0.70374800 0.48056000 0.50000000 1
Cl Cl10 1 0.01944000 0.79625200 0.50000000 1
Cl Cl11 1 0.00000000 0.00000000 0.00000000 1
Cl Cl12 1 0.20374800 0.70374800 0.22318800 1
Cl Cl13 1 0.79625200 0.29625200 0.77681200 1
Cl Cl14 1 0.48056000 0.98056000 0.77681200 1
Cl Cl15 1 0.29625200 0.51944000 0.50000000 1
Cl Cl16 1 0.51944000 0.01944000 0.22318800 1
Cl Cl17 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Cs3ZnCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41318200
_cell_length_b 9.41318200
_cell_length_c 14.76290800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ZnCl5
_chemical_formula_sum 'Cs12 Zn4 Cl20'
_cell_volume 1308.11168304
_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 0.16586600 0.66586600 0.50000000 1.0
Cs Cs1 1 0.33413400 0.16586600 0.50000000 1.0
Cs Cs2 1 0.00000000 0.00000000 0.25000000 1.0
Cs Cs3 1 0.83413400 0.33413400 0.50000000 1.0
Cs Cs4 1 0.50000000 0.50000000 0.25000000 1.0
Cs Cs5 1 0.66586600 0.83413400 0.50000000 1.0
Cs Cs6 1 0.66586600 0.16586600 0.00000000 1.0
Cs Cs7 1 0.83413400 0.66586600 0.00000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.75000000 1.0
Cs Cs9 1 0.33413400 0.83413400 0.00000000 1.0
Cs Cs10 1 0.00000000 0.00000000 0.75000000 1.0
Cs Cs11 1 0.16586600 0.33413400 0.00000000 1.0
Zn Zn12 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn14 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn15 1 0.50000000 0.00000000 0.75000000 1.0
Cl Cl16 1 0.63840600 0.86159400 0.15784600 1.0
Cl Cl17 1 0.36159400 0.13840600 0.15784600 1.0
Cl Cl18 1 0.86159400 0.63840600 0.34215400 1.0
Cl Cl19 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl20 1 0.86159400 0.36159400 0.15784600 1.0
Cl Cl21 1 0.63840600 0.13840600 0.34215400 1.0
Cl Cl22 1 0.13840600 0.63840600 0.15784600 1.0
Cl Cl23 1 0.13840600 0.36159400 0.34215400 1.0
Cl Cl24 1 0.36159400 0.86159400 0.34215400 1.0
Cl Cl25 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl26 1 0.13840600 0.36159400 0.65784600 1.0
Cl Cl27 1 0.86159400 0.63840600 0.65784600 1.0
Cl Cl28 1 0.36159400 0.13840600 0.84215400 1.0
Cl Cl29 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl30 1 0.36159400 0.86159400 0.65784600 1.0
Cl Cl31 1 0.13840600 0.63840600 0.84215400 1.0
Cl Cl32 1 0.63840600 0.13840600 0.65784600 1.0
Cl Cl33 1 0.63840600 0.86159400 0.84215400 1.0
Cl Cl34 1 0.86159400 0.36159400 0.84215400 1.0
Cl Cl35 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0.5744381242090553,
2.6520234064880333,
7.7105825948249835
],
[
0.7712985661888979,
6.620526172575939,
4.731809693962473
],
[
1.4736095334590558,
1.9842513830439532,
2.7409281597386768
],
[
5.320000009627168,
5.28498212568778,
-6.686178825870276
],
[
4.420828600377168,
5.952754149131859,
-1.7165243907839676
],
[
5.123139567647325,
1.316479359599873,
6.231902944992234
],
[
5.619062225599503,
1.9842513830439537,
0.5122018842208895
],
[
0.27537590823672164,
5.952754149131859,
0.5122018847338173
],
[
6.978083881736781,
3.8142073785424087,
0.28867550333584857
],
[
5.346432673033309,
1.6171490031697582,
2.7564282141663976
],
[
-1.083645747900558,
4.122798153633403,
0.7357282656188601
],
[
0,
0,
0
],
[
-0.6606245368595608,
7.782710144630315,
1.5225518594060348
],
[
6.555062670695784,
0.15429538754549801,
-0.498148090451326
],
[
2.2977684569040906,
5.585651769257664,
1.5225518591220655
],
[
0.5480054608029148,
6.3198565290060555,
-1.7320244452116873
],
[
3.596669676932133,
2.351353762918149,
-0.4981480901673562
],
[
2.9472190669181115,
3.9685027660879064,
-4.457452550522644
]
] |
[
[
8.290905384280892,
0,
-4.457452551035572
],
[
-2.3964672504446685,
7.937005532175813,
-4.457452550009717
],
[
0,
0,
9.939308869999998
]
] |
[
55,
55,
55,
55,
55,
55,
30,
30,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.092429
| 4.2844
| 0
| 140
| 140
|
[
"Cl",
"Cs",
"Zn"
] |
mp-1210801
|
mp-1210801
|
MnAg2SnS4
|
# generated using pymatgen
data_MnAg2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78674200
_cell_length_b 7.19842700
_cell_length_c 8.00196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAg2SnS4
_chemical_formula_sum 'Mn2 Ag4 Sn2 S8'
_cell_volume 390.92683498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50519700 0.34582800 0.00000000 1
Mn Mn1 1 0.00519700 0.65417200 0.50000000 1
Ag Ag2 1 0.51735100 0.82752900 0.75177800 1
Ag Ag3 1 0.01735100 0.17247100 0.74822200 1
Ag Ag4 1 0.01735100 0.17247100 0.25177800 1
Ag Ag5 1 0.51735100 0.82752900 0.24822200 1
Sn Sn6 1 0.00115400 0.66104100 0.00000000 1
Sn Sn7 1 0.50115400 0.33895900 0.50000000 1
S S8 1 0.85987500 0.34858500 0.00000000 1
S S9 1 0.35987500 0.65141500 0.50000000 1
S S10 1 0.89432900 0.82866400 0.74641500 1
S S11 1 0.39432900 0.17133600 0.75358500 1
S S12 1 0.39432900 0.17133600 0.24641500 1
S S13 1 0.89432900 0.82866400 0.25358500 1
S S14 1 0.36291400 0.65119100 0.00000000 1
S S15 1 0.86291400 0.34880900 0.50000000 1
|
# generated using pymatgen
data_MnAg2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78674200
_cell_length_b 7.19842700
_cell_length_c 8.00196300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAg2SnS4
_chemical_formula_sum 'Mn2 Ag4 Sn2 S8'
_cell_volume 390.92683498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50519700 0.34582800 0.00000000 1.0
Mn Mn1 1 0.00519700 0.65417200 0.50000000 1.0
Ag Ag2 1 0.51735100 0.82752900 0.24822200 1.0
Ag Ag3 1 0.01735100 0.17247100 0.25177800 1.0
Ag Ag4 1 0.01735100 0.17247100 0.74822200 1.0
Ag Ag5 1 0.51735100 0.82752900 0.75177800 1.0
Sn Sn6 1 0.00115400 0.66104100 0.00000000 1.0
Sn Sn7 1 0.50115400 0.33895900 0.50000000 1.0
S S8 1 0.85987500 0.34858500 0.00000000 1.0
S S9 1 0.35987500 0.65141500 0.50000000 1.0
S S10 1 0.89432900 0.82866400 0.25358500 1.0
S S11 1 0.39432900 0.17133600 0.24641500 1.0
S S12 1 0.39432900 0.17133600 0.75358500 1.0
S S13 1 0.89432900 0.82866400 0.74641500 1.0
S S14 1 0.36291400 0.65119100 0.00000000 1.0
S S15 1 0.86291400 0.34880900 0.50000000 1.0
|
[
[
3.428641698174,
2.489417612556,
3.623766196024843e-16
],
[
0.035270698173999714,
4.7090093874439996,
4.0009815
],
[
3.5111277604419997,
5.956907096883,
6.015699740214
],
[
0.11775676044199992,
1.2415199031170001,
5.987244759786001
],
[
0.11775676044199992,
1.2415199031170001,
2.014718240214
],
[
3.5111277604419997,
5.956907096883,
1.9862632597860006
],
[
0.00783190026799971,
4.758455382507,
2.9185092323335693e-16
],
[
3.401202900268,
2.439971617493,
4.0009815
],
[
5.83574977725,
2.5092636757949998,
5.10984700705658e-16
],
[
2.4423787772499996,
4.6891633242049995,
4.0009815
],
[
6.069580186118,
5.965077311528,
5.972785212645001
],
[
2.676209186118,
1.2333496884719999,
6.030159287355
],
[
2.676209186118,
1.2333496884719999,
1.971803712645
],
[
6.069580186118,
5.965077311528,
2.0291777873550005
],
[
2.463003686188,
4.687550876556999,
4.3784518786970832e-16
],
[
5.856374686188,
2.510876123443,
4.000981500000001
]
] |
[
[
6.786742,
0,
4.1556809334694534e-16
],
[
-4.407765292222942e-16,
7.198427,
4.407765292222942e-16
],
[
0,
0,
8.001963
]
] |
[
25,
25,
47,
47,
47,
47,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.5862
| 0.2201
| 0.013651
| 31
| 31
|
[
"Ag",
"Mn",
"S",
"Sn"
] |
mp-1070601
|
mp-1070601
|
La2BiO2
|
# generated using pymatgen
data_La2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71022027
_cell_length_b 7.71022027
_cell_length_c 7.71022027
_cell_angle_alpha 149.20578333
_cell_angle_beta 149.20578333
_cell_angle_gamma 44.10849133
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2BiO2
_chemical_formula_sum 'La2 Bi1 O2'
_cell_volume 119.78799944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66585700 0.66585700 0.00000000 1
La La1 1 0.33414300 0.33414300 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_La2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09424200
_cell_length_b 4.09424200
_cell_length_c 14.29210801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2BiO2
_chemical_formula_sum 'La4 Bi2 O4'
_cell_volume 239.57599925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.83414300 1.0
La La1 1 0.00000000 0.00000000 0.66585700 1.0
La La2 1 0.00000000 0.00000000 0.33414300 1.0
La La3 1 0.50000000 0.50000000 0.16585700 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
|
[
[
2.4289996190916003,
2.6207641433221234,
1.1099459123170987
],
[
1.2189302203357848,
1.3151622542709382,
4.426170767383961
],
[
0,
0,
0
],
[
2.885629842654381,
0.9839815993982652,
2.768058339874095
],
[
0.7622999967730042,
2.9519447981947966,
2.768058339826964
]
] |
[
[
3.947294765595069,
0,
-1.0870517951023395
],
[
-0.2993649261676842,
3.9359263975930627,
-1.0870517951966014
],
[
0,
0,
7.71022027
]
] |
[
57,
57,
83,
8,
8
] |
[
1,
1,
1
] | -2.976758
| 0
| 0
| 139
| 139
|
[
"Bi",
"La",
"O"
] |
mp-644389
|
mp-644389
|
Li2H2Pd
|
# generated using pymatgen
data_Li2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61508869
_cell_length_b 5.61508869
_cell_length_c 5.61508869
_cell_angle_alpha 147.72412827
_cell_angle_beta 147.72412827
_cell_angle_gamma 46.29277538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2H2Pd
_chemical_formula_sum 'Li2 H2 Pd1'
_cell_volume 50.30589751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64672000 0.64672000 0.00000000 1
Li Li1 1 0.35328000 0.35328000 0.00000000 1
H H2 1 0.83611600 0.83611600 0.00000000 1
H H3 1 0.16388400 0.16388400 0.00000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12143600
_cell_length_b 3.12143600
_cell_length_c 10.32618800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2H2Pd
_chemical_formula_sum 'Li4 H4 Pd2'
_cell_volume 100.61179496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.85328000 1.0
Li Li1 1 0.00000000 0.00000000 0.64672000 1.0
Li Li2 1 0.00000000 0.00000000 0.35328000 1.0
Li Li3 1 0.50000000 0.50000000 0.14672000 1.0
H H4 1 0.50000000 0.50000000 0.66388400 1.0
H H5 1 0.00000000 0.00000000 0.83611600 1.0
H H6 1 0.00000000 0.00000000 0.16388400 1.0
H H7 1 0.50000000 0.50000000 0.33611600 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7767939961159829,
1.9323405444821782,
0.525496077866683
],
[
0.9705989963938866,
1.0555685111867021,
3.3543817831394453
],
[
2.297139239325382,
2.4982385679896413,
2.32380476276104
],
[
0.45025375318448757,
0.4896704876792389,
1.5560730982450885
],
[
0,
0,
0
]
] |
[
[
2.9984368498387086,
0,
-0.8676054147216835
],
[
-0.25104385732883894,
2.9879090556688808,
-0.8676054142721888
],
[
0,
0,
5.615088690000001
]
] |
[
3,
3,
1,
1,
46
] |
[
1,
1,
1
] | -0.436298
| 0
| 0.003856
| 139
| 139
|
[
"Li",
"H",
"Pd"
] |
mp-560882
|
mp-560882
|
SeO2
|
# generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66273300
_cell_length_b 5.21633500
_cell_length_c 7.93591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SeO2
_chemical_formula_sum 'Se4 O8'
_cell_volume 193.02039216
_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
Se Se0 1 0.74729800 0.50000000 0.99566500 1
Se Se1 1 0.88461700 0.00000000 0.37179800 1
Se Se2 1 0.25270200 0.50000000 0.49566500 1
Se Se3 1 0.11538300 0.00000000 0.87179800 1
O O4 1 0.24097600 0.00000000 0.67742900 1
O O5 1 0.15540600 0.25107200 0.34109700 1
O O6 1 0.84459400 0.25107200 0.84109700 1
O O7 1 0.60089800 0.50000000 0.46271300 1
O O8 1 0.39910200 0.50000000 0.96271300 1
O O9 1 0.15540600 0.74892800 0.34109700 1
O O10 1 0.75902400 0.00000000 0.17742900 1
O O11 1 0.84459400 0.74892800 0.84109700 1
|
# generated using pymatgen
data_SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66273300
_cell_length_b 5.21633500
_cell_length_c 7.93591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SeO2
_chemical_formula_sum 'Se4 O8'
_cell_volume 193.02039216
_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
Se Se0 1 0.74729800 0.50000000 0.00433500 1.0
Se Se1 1 0.88461700 0.00000000 0.62820200 1.0
Se Se2 1 0.25270200 0.50000000 0.50433500 1.0
Se Se3 1 0.11538300 0.00000000 0.12820200 1.0
O O4 1 0.24097600 0.00000000 0.32257100 1.0
O O5 1 0.15540600 0.25107200 0.65890300 1.0
O O6 1 0.84459400 0.25107200 0.15890300 1.0
O O7 1 0.60089800 0.50000000 0.53728700 1.0
O O8 1 0.39910200 0.50000000 0.03728700 1.0
O O9 1 0.15540600 0.74892800 0.65890300 1.0
O O10 1 0.75902400 0.00000000 0.82257100 1.0
O O11 1 0.84459400 0.74892800 0.15890300 1.0
|
[
[
3.484451045434,
2.6081675,
7.901515795470001
],
[
4.124732878261,
0,
2.9505584405640004
],
[
1.1782819545659997,
2.6081675,
3.9335567954700004
],
[
0.538000121739,
0,
6.918517440564
],
[
1.123606747408,
0,
5.3760209948219995
],
[
0.7246166845979999,
1.30967566112,
2.706917822046
],
[
3.938116315402,
1.30967566112,
6.674876822046
],
[
2.8018269342340005,
2.6081675,
3.6720524255340004
],
[
1.860906065766,
2.6081675,
7.640011425534
],
[
0.7246166845979998,
3.90665933888,
2.706917822046
],
[
3.539126252592,
0,
1.4080619948220003
],
[
3.9381163154019996,
3.90665933888,
6.674876822046
]
] |
[
[
4.662733,
0,
2.855100521864368e-16
],
[
-3.1940839805151543e-16,
5.216335,
3.1940839805151543e-16
],
[
0,
0,
7.935918
]
] |
[
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.143956
| 3.4647
| 0.010188
| 26
| 26
|
[
"O",
"Se"
] |
mvc-11744
|
mvc-11744
|
Ca(TiS2)4
|
# generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87076199
_cell_length_b 7.87076199
_cell_length_c 7.87076186
_cell_angle_alpha 51.73470843
_cell_angle_beta 51.73470843
_cell_angle_gamma 51.73470487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TiS2)4
_chemical_formula_sum 'Ca1 Ti4 S8'
_cell_volume 277.72700514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.25835100 0.76421900 0.76421900 1
S S6 1 0.23578100 0.23578100 0.74164900 1
S S7 1 0.74164900 0.23578100 0.23578100 1
S S8 1 0.23578100 0.74164900 0.23578100 1
S S9 1 0.26400100 0.26400100 0.26400100 1
S S10 1 0.73599900 0.73599900 0.73599900 1
S S11 1 0.76421900 0.25835100 0.76421900 1
S S12 1 0.76421900 0.76421900 0.25835100 1
|
# generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86785619
_cell_length_b 6.86785619
_cell_length_c 20.39700208
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TiS2)4
_chemical_formula_sum 'Ca3 Ti12 S24'
_cell_volume 833.18099999
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666667 0.33333333 0.83333333 1.0
Ca Ca1 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca2 1 1.00000000 1.00000000 0.50000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.66666667 0.83333333 0.33333333 1.0
Ti Ti8 1 0.16666667 0.83333333 0.33333333 1.0
Ti Ti9 1 0.16666667 0.33333333 0.33333333 1.0
Ti Ti10 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti11 1 0.33333333 0.16666667 0.66666667 1.0
Ti Ti12 1 0.83333333 0.16666667 0.66666667 1.0
Ti Ti13 1 0.83333333 0.66666667 0.66666667 1.0
Ti Ti14 1 0.33333333 0.66666667 0.66666667 1.0
S S15 1 0.32942133 0.16471067 0.92892967 1.0
S S16 1 0.49804400 0.99608800 0.73773700 1.0
S S17 1 0.00391200 0.50195600 0.73773700 1.0
S S18 1 0.49804400 0.50195600 0.73773700 1.0
S S19 1 0.33333333 0.66666667 0.93066767 1.0
S S20 1 0.00000000 0.00000000 0.73599900 1.0
S S21 1 0.83528933 0.16471067 0.92892967 1.0
S S22 1 0.83528933 0.67057867 0.92892967 1.0
S S23 1 0.99608800 0.49804400 0.26226300 1.0
S S24 1 0.16471067 0.32942133 0.07107033 1.0
S S25 1 0.67057867 0.83528933 0.07107033 1.0
S S26 1 0.16471067 0.83528933 0.07107033 1.0
S S27 1 0.00000000 0.00000000 0.26400100 1.0
S S28 1 0.66666667 0.33333333 0.06933233 1.0
S S29 1 0.50195600 0.49804400 0.26226300 1.0
S S30 1 0.50195600 0.00391200 0.26226300 1.0
S S31 1 0.66275467 0.83137733 0.59559633 1.0
S S32 1 0.83137733 0.66275467 0.40440367 1.0
S S33 1 0.33724533 0.16862267 0.40440367 1.0
S S34 1 0.83137733 0.16862267 0.40440367 1.0
S S35 1 0.66666667 0.33333333 0.59733433 1.0
S S36 1 0.33333333 0.66666667 0.40266567 1.0
S S37 1 0.16862267 0.83137733 0.59559633 1.0
S S38 1 0.16862267 0.33724533 0.59559633 1.0
|
[
[
4.271594070327841,
2.8549664056983297,
6.9317521914731
],
[
3.089870976117826,
9.245023364013085e-17,
1.4981856307365498
],
[
1.1817230942100145,
2.8549664056983293,
1.4981856307365498
],
[
4.271594070327841,
2.8549664056983297,
2.9963712614731
],
[
0,
0,
0
],
[
5.333274901220081,
1.4751668517571384,
4.742132367777008
],
[
2.014321442991937,
1.3462936682039153,
7.6056036778703175
],
[
3.2099132394356005,
4.23476595963952,
9.121372015169191
],
[
5.140455144885482,
1.3462936682039157,
9.121372015169191
],
[
2.2554102123212405,
1.5074279721415291,
3.21918487339474
],
[
6.28777792833444,
4.202504839255128,
10.64431950955146
],
[
3.4027329957701995,
4.363639143192744,
4.742132367777006
],
[
6.5288666976637435,
4.363639143192743,
6.2579007050758815
]
] |
[
[
6.179741952235652,
0,
2.9963712614730995
],
[
2.363446188420029,
5.7099328113966585,
2.9963712614730995
],
[
0,
0,
7.87076186
]
] |
[
20,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.79113
| 0
| 0
| 166
| 166
|
[
"Ca",
"S",
"Ti"
] |
mp-754459
|
mp-754459
|
BCl(OF2)2
|
# generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17852097
_cell_length_b 5.17852097
_cell_length_c 9.96566960
_cell_angle_alpha 85.29371256
_cell_angle_beta 85.29371256
_cell_angle_gamma 118.84641460
_symmetry_Int_Tables_number 1
_chemical_formula_structural BCl(OF2)2
_chemical_formula_sum 'B2 Cl2 O4 F8'
_cell_volume 231.02374740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.58230100 0.44691800 0.52008400 1
B B1 1 0.44691800 0.58230100 0.02008400 1
Cl Cl2 1 0.14486700 0.67398900 0.75286100 1
Cl Cl3 1 0.67398900 0.14486700 0.25286100 1
O O4 1 0.91558200 0.38033700 0.80613900 1
O O5 1 0.13563600 0.91819400 0.80537700 1
O O6 1 0.38033700 0.91558200 0.30613900 1
O O7 1 0.91819400 0.13563600 0.30537700 1
F F8 1 0.81225000 0.69164900 0.56876000 1
F F9 1 0.50272200 0.63896300 0.87060400 1
F F10 1 0.69164900 0.81225000 0.06876000 1
F F11 1 0.63896300 0.50272200 0.37060400 1
F F12 1 0.58587600 0.18262600 0.56104600 1
F F13 1 0.30532500 0.42254600 0.56055900 1
F F14 1 0.18262600 0.58587600 0.06104600 1
F F15 1 0.42254600 0.30532500 0.06055900 1
|
# generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26855200
_cell_length_b 8.91687600
_cell_length_c 9.96566960
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.28187444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BCl(OF2)2
_chemical_formula_sum 'B4 Cl4 O8 F16'
_cell_volume 462.04749469
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.48539050 0.93230850 0.52008400 1.0
B B1 1 0.48539050 0.06769150 0.02008400 1.0
B B2 1 0.98539050 0.43230850 0.52008400 1.0
B B3 1 0.98539050 0.56769150 0.02008400 1.0
Cl Cl4 1 0.59057200 0.26456100 0.75286100 1.0
Cl Cl5 1 0.59057200 0.73543900 0.25286100 1.0
Cl Cl6 1 0.09057200 0.76456100 0.75286100 1.0
Cl Cl7 1 0.09057200 0.23543900 0.25286100 1.0
O O8 1 0.35204050 0.73237750 0.80613900 1.0
O O9 1 0.47308500 0.39127900 0.80537700 1.0
O O10 1 0.35204050 0.26762250 0.30613900 1.0
O O11 1 0.47308500 0.60872100 0.30537700 1.0
O O12 1 0.85204050 0.23237750 0.80613900 1.0
O O13 1 0.97308500 0.89127900 0.80537700 1.0
O O14 1 0.85204050 0.76762250 0.30613900 1.0
O O15 1 0.97308500 0.10872100 0.30537700 1.0
F F16 1 0.24805050 0.93969950 0.56876000 1.0
F F17 1 0.42915750 0.06812050 0.87060400 1.0
F F18 1 0.24805050 0.06030050 0.06876000 1.0
F F19 1 0.42915750 0.93187950 0.37060400 1.0
F F20 1 0.61574900 0.79837500 0.56104600 1.0
F F21 1 0.63606450 0.05861050 0.56055900 1.0
F F22 1 0.61574900 0.20162500 0.06104600 1.0
F F23 1 0.63606450 0.94138950 0.06055900 1.0
F F24 1 0.74805050 0.43969950 0.56876000 1.0
F F25 1 0.92915750 0.56812050 0.87060400 1.0
F F26 1 0.74805050 0.56030050 0.06876000 1.0
F F27 1 0.92915750 0.43187950 0.37060400 1.0
F F28 1 0.11574900 0.29837500 0.56104600 1.0
F F29 1 0.13606450 0.55861050 0.56055900 1.0
F F30 1 0.11574900 0.70162500 0.06104600 1.0
F F31 1 0.13606450 0.44138950 0.06055900 1.0
|
[
[
0.7499029949025016,
2.484280731752035,
4.770513426444592
],
[
1.7927500021806884,
1.8761803446362264,
-0.21232137355540834
],
[
3.5847133622791167,
1.4643449717025916,
7.000911669690552
],
[
-0.49108119231820274,
3.8410044712814972,
2.0180768696905518
],
[
-1.1394213669043423,
2.7833428878171076,
7.734560312006748
],
[
4.253094460414023,
0.36744835221849037,
7.624106088849427
],
[
2.983538283942613,
0.3791806835388663,
2.751725512006746
],
[
-1.7749021737394788,
3.882467392574909,
2.6412712888494267
],
[
0.18519854792677198,
1.3850214758688075,
5.457287552387331
],
[
1.6487700509190664,
1.6216714023409902,
8.31146523601633
],
[
1.1141807090899667,
0.8433174599543006,
0.4744527523873312
],
[
0.5993139218734148,
2.2336256716439666,
3.328630436016328
],
[
0.05965415225319767,
3.67140221311684,
5.067952013260713
],
[
2.1174423766274604,
2.593752546047674,
5.045835162905825
],
[
3.165864353570416,
1.860122502189693,
0.08511721326071321
],
[
1.2144961496997349,
3.1202746018309124,
0.06300036290582518
]
] |
[
[
5.1610610126124925,
0,
-0.4248866446724938
],
[
-2.5418781103068344,
4.491704180848473,
-0.4248866446724938
],
[
0,
0,
9.9656696
]
] |
[
5,
5,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.939969
| 1.7876
| 0.009036
| 9
| 9
|
[
"B",
"Cl",
"F",
"O"
] |
mp-1087478
|
mp-1087478
|
DyNiGe3
|
# generated using pymatgen
data_DyNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98558035
_cell_length_b 10.98558035
_cell_length_c 4.09779600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.40598376
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiGe3
_chemical_formula_sum 'Dy2 Ni2 Ge6'
_cell_volume 182.00216532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16885400 0.83114600 0.50000000 1
Dy Dy1 1 0.83114600 0.16885400 0.50000000 1
Ni Ni2 1 0.38987800 0.61012200 0.00000000 1
Ni Ni3 1 0.61012200 0.38987800 0.00000000 1
Ge Ge4 1 0.28352600 0.71647400 0.00000000 1
Ge Ge5 1 0.71647400 0.28352600 0.00000000 1
Ge Ge6 1 0.44263800 0.55736200 0.50000000 1
Ge Ge7 1 0.55736200 0.44263800 0.50000000 1
Ge Ge8 1 0.05748600 0.94251400 0.00000000 1
Ge Ge9 1 0.94251400 0.05748600 0.00000000 1
|
# generated using pymatgen
data_DyNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11585800
_cell_length_b 21.58220599
_cell_length_c 4.09779600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiGe3
_chemical_formula_sum 'Dy4 Ni4 Ge12'
_cell_volume 364.00433028
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.33114600 0.50000000 1.0
Dy Dy1 1 0.00000000 0.16885400 0.50000000 1.0
Dy Dy2 1 0.00000000 0.83114600 0.50000000 1.0
Dy Dy3 1 0.50000000 0.66885400 0.50000000 1.0
Ni Ni4 1 0.50000000 0.11012200 0.00000000 1.0
Ni Ni5 1 0.00000000 0.38987800 0.00000000 1.0
Ni Ni6 1 0.00000000 0.61012200 0.00000000 1.0
Ni Ni7 1 0.50000000 0.88987800 0.00000000 1.0
Ge Ge8 1 0.50000000 0.21647400 0.00000000 1.0
Ge Ge9 1 0.00000000 0.28352600 0.00000000 1.0
Ge Ge10 1 0.50000000 0.05736200 0.50000000 1.0
Ge Ge11 1 0.00000000 0.44263800 0.50000000 1.0
Ge Ge12 1 0.50000000 0.44251400 0.00000000 1.0
Ge Ge13 1 0.00000000 0.05748600 0.00000000 1.0
Ge Ge14 1 0.00000000 0.71647400 0.00000000 1.0
Ge Ge15 1 0.50000000 0.78352600 0.00000000 1.0
Ge Ge16 1 0.00000000 0.55736200 0.50000000 1.0
Ge Ge17 1 0.50000000 0.94263800 0.50000000 1.0
Ge Ge18 1 0.00000000 0.94251400 0.00000000 1.0
Ge Ge19 1 0.50000000 0.55748600 0.00000000 1.0
|
[
[
2.0488980000000003,
3.3603192084934146,
6.6348286625409845
],
[
2.048898,
0.68267589524698,
3.5797279219338054
],
[
3.9667887184064306e-16,
2.4667202586842976,
1.9490895967356288
],
[
2.5348432804502424e-16,
1.5762748450560977,
8.265466987739162
],
[
4.658250284748836e-16,
2.8967008739572964,
4.203766559990893
],
[
1.8433817141078374e-16,
1.1462942297830991,
6.0107900244838985
],
[
2.0488980000000003,
2.2534118370109546,
0.8305703720727396
],
[
2.0488980000000003,
1.789583266729441,
9.383986212402052
],
[
4.097796000000001,
3.8105794872067755,
8.995845512659574
],
[
3.7375281708627524e-17,
0.23241561653362006,
1.2187110718152174
]
] |
[
[
4.097796,
0,
2.5091763774794137e-16
],
[
6.501631998856671e-16,
4.042995103740395,
-0.7710237655252085
],
[
0,
0,
10.98558035
]
] |
[
66,
66,
28,
28,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.574665
| 0
| 0
| 65
| 65
|
[
"Dy",
"Ge",
"Ni"
] |
mp-3555
|
mp-3555
|
LaSiIr
|
# generated using pymatgen
data_LaSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43190600
_cell_length_b 6.43190600
_cell_length_c 6.43190600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiIr
_chemical_formula_sum 'La4 Si4 Ir4'
_cell_volume 266.08418722
_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 0.13475900 0.86524100 0.36524100 1
La La1 1 0.86524100 0.36524100 0.13475900 1
La La2 1 0.63475900 0.63475900 0.63475900 1
La La3 1 0.36524100 0.13475900 0.86524100 1
Si Si4 1 0.65961900 0.84038100 0.15961900 1
Si Si5 1 0.15961900 0.65961900 0.84038100 1
Si Si6 1 0.84038100 0.15961900 0.65961900 1
Si Si7 1 0.34038100 0.34038100 0.34038100 1
Ir Ir8 1 0.07336000 0.42664000 0.57336000 1
Ir Ir9 1 0.57336000 0.07336000 0.42664000 1
Ir Ir10 1 0.92664000 0.92664000 0.92664000 1
Ir Ir11 1 0.42664000 0.57336000 0.07336000 1
|
# generated using pymatgen
data_LaSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43190600
_cell_length_b 6.43190600
_cell_length_c 6.43190600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiIr
_chemical_formula_sum 'La4 Si4 Ir4'
_cell_volume 266.08418722
_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 0.13475900 0.86524100 0.36524100 1.0
La La1 1 0.86524100 0.36524100 0.13475900 1.0
La La2 1 0.63475900 0.63475900 0.63475900 1.0
La La3 1 0.36524100 0.13475900 0.86524100 1.0
Si Si4 1 0.65961900 0.84038100 0.15961900 1.0
Si Si5 1 0.15961900 0.65961900 0.84038100 1.0
Si Si6 1 0.84038100 0.15961900 0.65961900 1.0
Si Si7 1 0.34038100 0.34038100 0.34038100 1.0
Ir Ir8 1 0.07336000 0.42664000 0.57336000 1.0
Ir Ir9 1 0.57336000 0.07336000 0.42664000 1.0
Ir Ir10 1 0.92664000 0.92664000 0.92664000 1.0
Ir Ir11 1 0.42664000 0.57336000 0.07336000 1.0
|
[
[
0.8667572206539995,
5.565148779346,
2.349195779346
],
[
5.565148779346,
2.3491957793459997,
0.8667572206540004
],
[
4.082710220654,
4.082710220654,
4.0827102206540005
],
[
2.3491957793459997,
0.8667572206539998,
5.565148779346
],
[
4.242607403814,
5.405251596186,
1.0266544038140006
],
[
1.0266544038139997,
4.242607403814,
5.405251596186
],
[
5.405251596186,
1.026654403814,
4.242607403814
],
[
2.1892985961859996,
2.1892985961859996,
2.189298596186
],
[
0.4718446241599998,
2.74410837584,
3.68779762416
],
[
3.68779762416,
0.47184462415999995,
2.7441083758400002
],
[
5.96006137584,
5.96006137584,
5.9600613758400005
],
[
2.7441083758399993,
3.68779762416,
0.47184462416000034
]
] |
[
[
6.431906,
0,
3.938406547658328e-16
],
[
-3.938406547658328e-16,
6.431906,
3.938406547658328e-16
],
[
0,
0,
6.431906
]
] |
[
57,
57,
57,
57,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.996884
| 0
| 0
| 198
| 198
|
[
"Ir",
"La",
"Si"
] |
mp-27176
|
mp-27176
|
NaMnCl3
|
# generated using pymatgen
data_NaMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36386410
_cell_length_b 7.36386410
_cell_length_c 7.36386393
_cell_angle_alpha 53.63794560
_cell_angle_beta 53.63794560
_cell_angle_gamma 53.63794069
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnCl3
_chemical_formula_sum 'Na2 Mn2 Cl6'
_cell_volume 240.34550055
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14523200 0.14523200 0.14523200 1
Na Na1 1 0.85476800 0.85476800 0.85476800 1
Mn Mn2 1 0.34037300 0.34037300 0.34037300 1
Mn Mn3 1 0.65962700 0.65962700 0.65962700 1
Cl Cl4 1 0.06619000 0.45150300 0.71235300 1
Cl Cl5 1 0.71235300 0.06619000 0.45150300 1
Cl Cl6 1 0.54849700 0.28764700 0.93381000 1
Cl Cl7 1 0.93381000 0.54849700 0.28764700 1
Cl Cl8 1 0.28764700 0.93381000 0.54849700 1
Cl Cl9 1 0.45150300 0.71235300 0.06619000 1
|
# generated using pymatgen
data_NaMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64475425
_cell_length_b 6.64475425
_cell_length_c 18.85683331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnCl3
_chemical_formula_sum 'Na6 Mn6 Cl18'
_cell_volume 721.03648423
_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
Na Na0 1 0.66666667 0.33333333 0.18810133 1.0
Na Na1 1 0.00000000 0.00000000 0.14523200 1.0
Na Na2 1 0.33333333 0.66666667 0.52143467 1.0
Na Na3 1 0.66666667 0.33333333 0.47856533 1.0
Na Na4 1 0.00000000 0.00000000 0.85476800 1.0
Na Na5 1 0.33333333 0.66666667 0.81189867 1.0
Mn Mn6 1 0.33333333 0.66666667 0.32629367 1.0
Mn Mn7 1 0.33333333 0.66666667 0.00703967 1.0
Mn Mn8 1 0.00000000 0.00000000 0.65962700 1.0
Mn Mn9 1 0.00000000 0.00000000 0.34037300 1.0
Mn Mn10 1 0.66666667 0.33333333 0.99296033 1.0
Mn Mn11 1 0.66666667 0.33333333 0.67370633 1.0
Cl Cl12 1 0.29184567 0.96900433 0.25665133 1.0
Cl Cl13 1 0.67715867 0.70815433 0.25665133 1.0
Cl Cl14 1 0.63567100 0.01049200 0.07668200 1.0
Cl Cl15 1 0.37482100 0.36432900 0.07668200 1.0
Cl Cl16 1 0.98950800 0.62517900 0.07668200 1.0
Cl Cl17 1 0.03099567 0.32284133 0.25665133 1.0
Cl Cl18 1 0.95851233 0.30233767 0.58998467 1.0
Cl Cl19 1 0.34382533 0.04148767 0.58998467 1.0
Cl Cl20 1 0.30233767 0.34382533 0.41001533 1.0
Cl Cl21 1 0.04148767 0.69766233 0.41001533 1.0
Cl Cl22 1 0.65617467 0.95851233 0.41001533 1.0
Cl Cl23 1 0.69766233 0.65617467 0.58998467 1.0
Cl Cl24 1 0.62517900 0.63567100 0.92331800 1.0
Cl Cl25 1 0.01049200 0.37482100 0.92331800 1.0
Cl Cl26 1 0.96900433 0.67715867 0.74334867 1.0
Cl Cl27 1 0.70815433 0.03099567 0.74334867 1.0
Cl Cl28 1 0.32284133 0.29184567 0.74334867 1.0
Cl Cl29 1 0.36432900 0.98950800 0.92331800 1.0
|
[
[
1.1817856963042013,
0.7993487626397776,
5.026249843887325
],
[
6.955440922513974,
4.7045950144876985,
8.333482577441071
],
[
2.7696922359269984,
1.8733938552522105,
9.249178233661251
],
[
5.367534382891176,
3.6305499218752653,
4.110554187667148
],
[
2.8235173223962966,
0.3643060386080674,
7.221846061799856
],
[
1.964817448154889,
3.9207508614680893,
8.003857209781362
],
[
2.9163983357985392,
3.018896649923089,
4.200732173547425
],
[
5.313709296421878,
5.13963773851941,
6.137886359528539
],
[
6.172409170663286,
1.583192915659387,
5.355875211547034
],
[
5.220828283019636,
2.4850471272043877,
9.159000247780972
]
] |
[
[
5.93002128787952,
0,
2.9979342456641977
],
[
2.2072053309386543,
5.503943777127476,
2.9979342456641977
],
[
0,
0,
7.36386393
]
] |
[
11,
11,
25,
25,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.738989
| 0.3063
| 0.006839
| 148
| 148
|
[
"Na",
"Mn",
"Cl"
] |
mvc-15644
|
mvc-15644
|
MgMoO3
|
# generated using pymatgen
data_MgMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27952800
_cell_length_b 5.40317300
_cell_length_c 7.85049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoO3
_chemical_formula_sum 'Mg4 Mo4 O12'
_cell_volume 223.94475809
_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 0.50980900 0.03644000 0.75000000 1
Mg Mg1 1 0.00980900 0.46356000 0.25000000 1
Mg Mg2 1 0.99019100 0.53644000 0.75000000 1
Mg Mg3 1 0.49019100 0.96356000 0.25000000 1
Mo Mo4 1 0.00000000 0.00000000 0.50000000 1
Mo Mo5 1 0.50000000 0.50000000 0.50000000 1
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1
Mo Mo7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.37338700 0.59132100 0.25000000 1
O O9 1 0.87338700 0.90867900 0.75000000 1
O O10 1 0.12661300 0.09132100 0.25000000 1
O O11 1 0.62661300 0.40867900 0.75000000 1
O O12 1 0.16716600 0.32024700 0.92993500 1
O O13 1 0.66716600 0.17975300 0.07006500 1
O O14 1 0.33283400 0.82024700 0.57006500 1
O O15 1 0.83283400 0.67975300 0.42993500 1
O O16 1 0.16716600 0.32024700 0.57006500 1
O O17 1 0.66716600 0.17975300 0.42993500 1
O O18 1 0.83283400 0.67975300 0.07006500 1
O O19 1 0.33283400 0.82024700 0.92993500 1
|
# generated using pymatgen
data_MgMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27952800
_cell_length_b 5.40317300
_cell_length_c 7.85049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoO3
_chemical_formula_sum 'Mg4 Mo4 O12'
_cell_volume 223.94475809
_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 0.50980900 0.03644000 0.75000000 1.0
Mg Mg1 1 0.00980900 0.46356000 0.25000000 1.0
Mg Mg2 1 0.99019100 0.53644000 0.75000000 1.0
Mg Mg3 1 0.49019100 0.96356000 0.25000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo5 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.37338700 0.59132100 0.25000000 1.0
O O9 1 0.87338700 0.90867900 0.75000000 1.0
O O10 1 0.12661300 0.09132100 0.25000000 1.0
O O11 1 0.62661300 0.40867900 0.75000000 1.0
O O12 1 0.16716600 0.32024700 0.92993500 1.0
O O13 1 0.66716600 0.17975300 0.07006500 1.0
O O14 1 0.33283400 0.82024700 0.57006500 1.0
O O15 1 0.83283400 0.67975300 0.42993500 1.0
O O16 1 0.16716600 0.32024700 0.57006500 1.0
O O17 1 0.66716600 0.17975300 0.42993500 1.0
O O18 1 0.83283400 0.67975300 0.07006500 1.0
O O19 1 0.33283400 0.82024700 0.92993500 1.0
|
[
[
2.6915508901519996,
0.19689162412,
5.88786975
],
[
0.051786890151999845,
2.50469487588,
1.9626232500000003
],
[
5.227741109848,
2.89847812412,
5.887869750000001
],
[
2.5879771098479996,
5.20628137588,
1.9626232500000005
],
[
0,
0,
3.9252465
],
[
2.639764,
2.7015865,
3.9252465000000005
],
[
2.639764,
2.7015865,
3.270633896474557e-16
],
[
0,
0,
0
],
[
1.9713071213359998,
3.1950096615329997,
1.9626232500000003
],
[
4.611071121336,
4.9097498384669995,
5.887869750000001
],
[
0.668456878664,
0.493423161533,
1.96262325
],
[
3.3082208786639997,
2.208163338467,
5.88786975
],
[
0.8825575776479999,
1.730349943731,
7.300448207955
],
[
3.5223215776480004,
0.971236556269,
0.5500447920450003
],
[
1.7572064223519999,
4.431936443731,
4.475291292045001
],
[
4.396970422352,
3.6728230562690003,
3.3752017079550005
],
[
0.8825575776479999,
1.730349943731,
4.475291292045001
],
[
3.5223215776480004,
0.971236556269,
3.3752017079550005
],
[
4.396970422352,
3.6728230562690003,
0.5500447920450006
],
[
1.7572064223519999,
4.431936443731,
7.300448207955
]
] |
[
[
5.279528,
0,
3.2327785331044137e-16
],
[
-3.308489259844701e-16,
5.403173,
3.308489259844701e-16
],
[
0,
0,
7.850493
]
] |
[
12,
12,
12,
12,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.374358
| 0.0679
| 0.059889
| 62
| 62
|
[
"Mg",
"Mo",
"O"
] |
mp-984724
|
mp-984724
|
Ba2TlZn
|
# generated using pymatgen
data_Ba2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97306675
_cell_length_b 5.97306675
_cell_length_c 5.97306675
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TlZn
_chemical_formula_sum 'Ba2 Tl1 Zn1'
_cell_volume 150.68745755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44719201
_cell_length_b 8.44719201
_cell_length_c 8.44719201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TlZn
_chemical_formula_sum 'Ba8 Tl4 Zn4'
_cell_volume 602.74983166
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
5.172827544000154,
3.6577414342710637,
8.959600125
],
[
1.7242758480000513,
1.2192471447570212,
2.9865333749999996
],
[
3.4485516960001026,
2.4384942895140425,
5.973066749999998
],
[
0,
0,
0
]
] |
[
[
5.172827544000155,
0,
2.9865333749999996
],
[
1.7242758480000504,
4.876988579028085,
2.986533375
],
[
0,
0,
5.973066749999999
]
] |
[
56,
56,
81,
30
] |
[
1,
1,
1
] | -0.294201
| 0
| 0
| 225
| 225
|
[
"Ba",
"Tl",
"Zn"
] |
mp-9179
|
mp-9179
|
Ba3Zr2S7
|
# generated using pymatgen
data_Ba3Zr2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.40700331
_cell_length_b 13.40700331
_cell_length_c 13.40700331
_cell_angle_alpha 158.32843571
_cell_angle_beta 158.32843571
_cell_angle_gamma 30.83667950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Zr2S7
_chemical_formula_sum 'Ba3 Zr2 S7'
_cell_volume 328.41894421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81907700 0.81907700 0.00000000 1
Ba Ba1 1 0.18092300 0.18092300 0.00000000 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.60032500 0.60032500 0.00000000 1
Zr Zr4 1 0.39967500 0.39967500 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
S S6 1 0.69822100 0.69822100 0.00000000 1
S S7 1 0.30177900 0.30177900 0.00000000 1
S S8 1 0.09624600 0.59624600 0.50000000 1
S S9 1 0.59624600 0.09624600 0.50000000 1
S S10 1 0.40375400 0.90375400 0.50000000 1
S S11 1 0.90375400 0.40375400 0.50000000 1
|
# generated using pymatgen
data_Ba3Zr2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04089200
_cell_length_b 5.04089200
_cell_length_c 25.84897999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Zr2S7
_chemical_formula_sum 'Ba6 Zr4 S14'
_cell_volume 656.83788767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68092300 1.0
Ba Ba1 1 0.00000000 0.00000000 0.81907700 1.0
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.18092300 1.0
Ba Ba4 1 0.50000000 0.50000000 0.31907700 1.0
Ba Ba5 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.50000000 0.89967500 1.0
Zr Zr7 1 0.00000000 0.00000000 0.60032500 1.0
Zr Zr8 1 0.00000000 0.00000000 0.39967500 1.0
Zr Zr9 1 0.50000000 0.50000000 0.10032500 1.0
S S10 1 0.50000000 0.50000000 0.00000000 1.0
S S11 1 0.50000000 0.50000000 0.80177900 1.0
S S12 1 0.00000000 0.00000000 0.69822100 1.0
S S13 1 0.00000000 0.50000000 0.90375400 1.0
S S14 1 0.50000000 0.00000000 0.90375400 1.0
S S15 1 0.00000000 0.50000000 0.59624600 1.0
S S16 1 0.50000000 0.00000000 0.59624600 1.0
S S17 1 0.00000000 0.00000000 0.50000000 1.0
S S18 1 0.00000000 0.00000000 0.30177900 1.0
S S19 1 0.50000000 0.50000000 0.19822100 1.0
S S20 1 0.50000000 0.00000000 0.40375400 1.0
S S21 1 0.00000000 0.50000000 0.40375400 1.0
S S22 1 0.50000000 0.00000000 0.09624600 1.0
S S23 1 0.00000000 0.50000000 0.09624600 1.0
|
[
[
3.9066889976322603,
4.052538421422706,
7.00331789897509
],
[
0.862934612397395,
0.8951507719287198,
4.508363125922716
],
[
0,
0,
0
],
[
2.8633242936910523,
2.9702215149986944,
1.5523058633475244
],
[
1.9062993163386024,
1.9774676783527307,
9.95937516155028
],
[
2.384811805014827,
2.4738445966757125,
-0.9476611425510978
],
[
3.3302513666185156,
3.454580496271025,
3.9917453849966797
],
[
1.4393722434111391,
1.4931086970803997,
7.519935639901125
],
[
0.36836246039779014,
2.950039890779014,
1.9244931215417207
],
[
2.934563732558866,
0.47619529410330164,
1.9244931209003313
],
[
1.8350598774707896,
4.471493899248124,
9.587187903997473
],
[
4.401261149631865,
1.997649302572411,
9.587187903356083
]
] |
[
[
4.951013077175903,
0,
-0.9476611431924874
],
[
-0.18138946714624785,
4.947689193351425,
-0.9476611419097083
],
[
0,
0,
13.40700331
]
] |
[
56,
56,
56,
40,
40,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.13834
| 0.5178
| 0.011617
| 139
| 139
|
[
"Ba",
"Zr",
"S"
] |
mp-1183367
|
mp-1183367
|
BaEu3
|
# generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49920510
_cell_length_b 6.49920510
_cell_length_c 6.49920510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEu3
_chemical_formula_sum 'Ba1 Eu3'
_cell_volume 194.11796515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Eu Eu2 1 0.75000000 0.75000000 0.75000000 1
Eu Eu3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19126400
_cell_length_b 9.19126400
_cell_length_c 9.19126400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEu3
_chemical_formula_sum 'Ba4 Eu12'
_cell_volume 776.47185984
_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 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu6 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu7 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu8 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu10 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu11 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu12 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu13 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu14 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
5.6284767210053825,
3.979934057173529,
9.74880765
],
[
1.8761589070017946,
1.3266446857245109,
3.249602550000002
],
[
3.7523178140035895,
2.65328937144902,
6.499205100000001
]
] |
[
[
5.628476721005383,
0,
3.249602549999999
],
[
1.8761589070017928,
5.306578742898039,
3.2496025500000005
],
[
0,
0,
6.499205099999999
]
] |
[
56,
63,
63,
63
] |
[
1,
1,
1
] | 0.073966
| 0
| 0.073966
| 225
| 225
|
[
"Ba",
"Eu"
] |
mp-3650
|
mp-3650
|
HfCu2Te3
|
# generated using pymatgen
data_HfCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41967830
_cell_length_b 10.41967830
_cell_length_c 7.32530261
_cell_angle_alpha 81.69673876
_cell_angle_beta 81.69673876
_cell_angle_gamma 22.58143061
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCu2Te3
_chemical_formula_sum 'Hf2 Cu4 Te6'
_cell_volume 302.06476672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.35404800 0.35404800 0.05452900 1
Hf Hf1 1 0.64595200 0.64595200 0.94547100 1
Cu Cu2 1 0.28658600 0.28658600 0.42582600 1
Cu Cu3 1 0.71341400 0.71341400 0.57417400 1
Cu Cu4 1 0.95122300 0.95122300 0.14936500 1
Cu Cu5 1 0.04877700 0.04877700 0.85063500 1
Te Te6 1 0.24942400 0.24942400 0.78553800 1
Te Te7 1 0.08138800 0.08138800 0.17990600 1
Te Te8 1 0.41638000 0.41638000 0.36481700 1
Te Te9 1 0.75057600 0.75057600 0.21446200 1
Te Te10 1 0.58362000 0.58362000 0.63518300 1
Te Te11 1 0.91861200 0.91861200 0.82009400 1
|
# generated using pymatgen
data_HfCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.43604000
_cell_length_b 4.08008000
_cell_length_c 7.32530261
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.46832253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCu2Te3
_chemical_formula_sum 'Hf4 Cu8 Te12'
_cell_volume 604.12953338
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.64595200 0.00000000 0.05452900 1.0
Hf Hf1 1 0.85404800 0.50000000 0.94547100 1.0
Hf Hf2 1 0.14595200 0.50000000 0.05452900 1.0
Hf Hf3 1 0.35404800 0.00000000 0.94547100 1.0
Cu Cu4 1 0.71341400 0.00000000 0.42582600 1.0
Cu Cu5 1 0.78658600 0.50000000 0.57417400 1.0
Cu Cu6 1 0.54877700 0.50000000 0.14936500 1.0
Cu Cu7 1 0.95122300 0.00000000 0.85063500 1.0
Cu Cu8 1 0.21341400 0.50000000 0.42582600 1.0
Cu Cu9 1 0.28658600 0.00000000 0.57417400 1.0
Cu Cu10 1 0.04877700 0.00000000 0.14936500 1.0
Cu Cu11 1 0.45122300 0.50000000 0.85063500 1.0
Te Te12 1 0.75057600 0.00000000 0.78553800 1.0
Te Te13 1 0.91861200 0.00000000 0.17990600 1.0
Te Te14 1 0.58362000 0.00000000 0.36481700 1.0
Te Te15 1 0.74942400 0.50000000 0.21446200 1.0
Te Te16 1 0.91638000 0.50000000 0.63518300 1.0
Te Te17 1 0.58138800 0.50000000 0.82009400 1.0
Te Te18 1 0.25057600 0.50000000 0.78553800 1.0
Te Te19 1 0.41861200 0.50000000 0.17990600 1.0
Te Te20 1 0.08362000 0.50000000 0.36481700 1.0
Te Te21 1 0.24942400 0.00000000 0.21446200 1.0
Te Te22 1 0.41638000 0.00000000 0.63518300 1.0
Te Te23 1 0.08138800 0.00000000 0.82009400 1.0
|
[
[
2.5730119757624803,
0.39508648890629944,
2.4678571573095867
],
[
1.2168996710060935,
6.85035151484032,
6.095128124474419
],
[
2.764515794843467,
3.085295883383408,
3.4270490623084147
],
[
1.0253958519251059,
4.1601421203632105,
5.135936219475589
],
[
0.1636159214865159,
1.082214847429614,
0.8195088127846721
],
[
3.6262957252820565,
6.163223156317006,
7.74347646899933
],
[
2.837232606128952,
5.691566878587112,
3.791268309094655
],
[
3.637476060144272,
1.3034977695020395,
7.799475804921079
],
[
2.2580803279308137,
2.6432589562128306,
0.8904479511760645
],
[
0.9526790406396205,
1.5538711251595076,
4.771716972689349
],
[
1.531831318837759,
4.602179047533791,
7.672537330607939
],
[
0.1524355866243009,
5.941940234244581,
0.7635094768629248
]
] |
[
[
4.001115755687277,
0,
-0.7988275795552672
],
[
-0.2112041089187041,
7.24543800374662,
-1.0578654386607282
],
[
0,
0,
10.4196783
]
] |
[
72,
72,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.661126
| 0.0487
| 0
| 12
| 12
|
[
"Hf",
"Cu",
"Te"
] |
mp-645435
|
mp-645435
|
Cu3Sn4PbO12
|
# generated using pymatgen
data_Cu3Sn4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76407410
_cell_length_b 6.76407410
_cell_length_c 6.76407410
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Sn4PbO12
_chemical_formula_sum 'Cu3 Sn4 Pb1 O12'
_cell_volume 238.23369039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1
Sn Sn6 1 0.00000000 0.50000000 0.00000000 1
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.68647400 0.17336600 0.85984000 1
O O9 1 0.31352600 0.17336600 0.48689100 1
O O10 1 0.85984000 0.68647400 0.17336600 1
O O11 1 0.51310900 0.68647400 0.82663400 1
O O12 1 0.17336600 0.85984000 0.68647400 1
O O13 1 0.14016000 0.31352600 0.82663400 1
O O14 1 0.68647400 0.82663400 0.51310900 1
O O15 1 0.17336600 0.48689100 0.31352600 1
O O16 1 0.82663400 0.51310900 0.68647400 1
O O17 1 0.31352600 0.82663400 0.14016000 1
O O18 1 0.48689100 0.31352600 0.17336600 1
O O19 1 0.82663400 0.14016000 0.31352600 1
|
# generated using pymatgen
data_Cu3Sn4PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81048001
_cell_length_b 7.81048001
_cell_length_c 7.81048001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Sn4PbO12
_chemical_formula_sum 'Cu6 Sn8 Pb2 O24'
_cell_volume 476.46738176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn7 1 0.25000000 0.25000000 0.75000000 1.0
Sn Sn8 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn9 1 0.75000000 0.25000000 0.25000000 1.0
Sn Sn10 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn11 1 0.75000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.75000000 0.25000000 0.75000000 1.0
Sn Sn13 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.68647400 0.00000000 0.17336600 1.0
O O17 1 0.31352600 0.00000000 0.17336600 1.0
O O18 1 0.17336600 0.68647400 0.00000000 1.0
O O19 1 0.32663400 0.18647400 0.50000000 1.0
O O20 1 0.00000000 0.17336600 0.68647400 1.0
O O21 1 0.32663400 0.81352600 0.50000000 1.0
O O22 1 0.18647400 0.50000000 0.32663400 1.0
O O23 1 0.00000000 0.17336600 0.31352600 1.0
O O24 1 0.50000000 0.32663400 0.18647400 1.0
O O25 1 0.81352600 0.50000000 0.32663400 1.0
O O26 1 0.17336600 0.31352600 0.00000000 1.0
O O27 1 0.50000000 0.32663400 0.81352600 1.0
O O28 1 0.18647400 0.50000000 0.67336600 1.0
O O29 1 0.81352600 0.50000000 0.67336600 1.0
O O30 1 0.67336600 0.18647400 0.50000000 1.0
O O31 1 0.82663400 0.68647400 0.00000000 1.0
O O32 1 0.50000000 0.67336600 0.18647400 1.0
O O33 1 0.82663400 0.31352600 0.00000000 1.0
O O34 1 0.68647400 0.00000000 0.82663400 1.0
O O35 1 0.50000000 0.67336600 0.81352600 1.0
O O36 1 0.00000000 0.82663400 0.68647400 1.0
O O37 1 0.31352600 0.00000000 0.82663400 1.0
O O38 1 0.67336600 0.81352600 0.50000000 1.0
O O39 1 0.00000000 0.82663400 0.31352600 1.0
|
[
[
3.188615110324036,
4.288150796107572e-16,
2.254691366166837
],
[
-1.594307555162019,
2.761421687819373,
2.254691366916582
],
[
1.5943075551620178,
2.7614216878193725,
-2.254691366916581
],
[
3.188615110324036,
4.653196240802404e-16,
-1.1273456838331628
],
[
1.0957775638450869e-16,
1.8979424139529962e-16,
3.38203705
],
[
1.5943075551620178,
2.7614216878193725,
1.127345683083419
],
[
4.782922665486054,
2.761421687819373,
-3.3820370507497457
],
[
0,
0,
0
],
[
-0.10588115335342049,
1.731554992190513,
4.568491722218465
],
[
1.0833096634268187,
3.791293906291607,
2.886728705092221
],
[
3.635531404187053,
2.833815118787246,
1.6226562821927806
],
[
-1.6361039220281468,
4.74876164810922,
2.3138071198657686
],
[
1.4466300349424703,
0.9574732646609869,
2.195582377571368
],
[
-0.4469162938630176,
2.6890282568515005,
0.6320350839740573
],
[
2.105305446897217,
1.7315494693471376,
-0.632037338925382
],
[
3.8250084798878388,
0.9574677418176113,
3.8773499035211123
],
[
-0.6363933695638029,
4.565375633821135,
-1.6226585373542752
],
[
3.294496263677455,
3.791288383448232,
-2.313800356051627
],
[
4.824719032352181,
0.7740817275295269,
-0.05911575369892932
],
[
1.741985075381565,
4.565370110977759,
0.05910898859546963
]
] |
[
[
6.377230220648073,
0,
-2.254691367666327
],
[
-3.1886151103240374,
5.522843375638745,
-2.2546913661668366
],
[
0,
0,
6.7640741
]
] |
[
29,
29,
29,
50,
50,
50,
50,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.632578
| 0.5543
| 0.068064
| 204
| 204
|
[
"Cu",
"O",
"Pb",
"Sn"
] |
mp-1185219
|
mp-1185219
|
LaCeZn2
|
# generated using pymatgen
data_LaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24281777
_cell_length_b 5.24281777
_cell_length_c 5.24281777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeZn2
_chemical_formula_sum 'La1 Ce1 Zn2'
_cell_volume 101.90119834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41446400
_cell_length_b 7.41446400
_cell_length_c 7.41446400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeZn2
_chemical_formula_sum 'La4 Ce4 Zn8'
_cell_volume 407.60479259
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
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
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0269422508216524,
2.1403713918160636,
5.2428177699999985
],
[
4.540413376232479,
3.2105570877240948,
7.864226654999999
],
[
1.5134711254108264,
1.0701856959080314,
2.6214088849999992
]
] |
[
[
4.54041337623248,
0,
2.6214088849999992
],
[
1.5134711254108257,
4.2807427836321255,
2.6214088849999992
],
[
0,
0,
5.242817769999999
]
] |
[
57,
58,
30,
30
] |
[
1,
1,
1
] | -0.241583
| 0
| 0.037775
| 225
| 225
|
[
"Ce",
"La",
"Zn"
] |
mp-753049
|
mp-753049
|
NaNi5O6
|
# generated using pymatgen
data_NaNi5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21111723
_cell_length_b 5.21101758
_cell_length_c 5.21124982
_cell_angle_alpha 119.82876955
_cell_angle_beta 80.25912774
_cell_angle_gamma 80.26101164
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi5O6
_chemical_formula_sum 'Na1 Ni5 O6'
_cell_volume 115.56222481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.16666700 0.83331800 1
Ni Ni1 1 0.50001400 0.83423300 0.16575500 1
Ni Ni2 1 0.00000900 0.66684800 0.33315200 1
Ni Ni3 1 0.99996600 0.00235900 0.99773600 1
Ni Ni4 1 0.00002000 0.33067600 0.66922100 1
Ni Ni5 1 0.49998100 0.49870900 0.50131000 1
O O6 1 0.76622000 0.43085700 0.09824400 1
O O7 1 0.23377700 0.90178200 0.56919300 1
O O8 1 0.24041100 0.25763000 0.28019600 1
O O9 1 0.75766900 0.08121800 0.39075700 1
O O10 1 0.24231500 0.60926100 0.91879600 1
O O11 1 0.75961700 0.71976000 0.74232300 1
|
# generated using pymatgen
data_NaNi5O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22461506
_cell_length_b 9.01815143
_cell_length_c 5.21111723
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72338651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi5O6
_chemical_formula_sum 'Na2 Ni10 O12'
_cell_volume 231.12445000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.83243550 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.66436300 0.50000000 1.0
Ni Ni5 1 0.00000000 0.33563700 0.50000000 1.0
Ni Ni6 1 0.00000000 0.16756450 0.00000000 1.0
Ni Ni7 1 0.50000000 0.33243550 0.00000000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni9 1 0.50000000 0.16436300 0.50000000 1.0
Ni Ni10 1 0.50000000 0.83563700 0.50000000 1.0
Ni Ni11 1 0.50000000 0.66756450 0.00000000 1.0
O O12 1 0.23544200 0.00000000 0.26621900 1.0
O O13 1 0.76455800 0.00000000 0.73378100 1.0
O O14 1 0.23107950 0.17795750 0.74041000 1.0
O O15 1 0.26892050 0.32204250 0.25959000 1.0
O O16 1 0.73107950 0.32204250 0.74041000 1.0
O O17 1 0.76892050 0.17795750 0.25959000 1.0
O O18 1 0.73544200 0.50000000 0.26621900 1.0
O O19 1 0.26455800 0.50000000 0.73378100 1.0
O O20 1 0.73107950 0.67795750 0.74041000 1.0
O O21 1 0.76892050 0.82204250 0.25959000 1.0
O O22 1 0.23107950 0.82204250 0.74041000 1.0
O O23 1 0.26892050 0.67795750 0.25959000 1.0
|
[
[
-0.007390426761336128,
2.4526930732019623,
3.469785620223716
],
[
3.0104549797787605,
2.4526293030545188,
-1.7393784250419857
],
[
1.4929265583956102,
4.905351808632225,
-0.8740125637540775
],
[
0.010612453305293309,
0.0001667834625434638,
5.193307020940087
],
[
-0.02676932488708691,
4.905297849276695,
1.748697934866599
],
[
1.4936215179314147,
2.4527911811211065,
0.8789350744966441
],
[
1.592014131227342,
1.1467834668732433,
-0.8109313506497371
],
[
2.9106956558682904,
3.7586272065104676,
-0.04678627247981914
],
[
0.00881103664759216,
3.7260848097304304,
0.1226758556704622
],
[
-0.0015897245552619359,
1.1887295077032247,
1.6121555928440716
],
[
1.6013054873343433,
3.716744935827929,
2.540827541607724
],
[
2.8879930494344106,
1.1791737963786075,
1.7908639266544035
]
] |
[
[
4.520640093818217,
0,
-2.592010293427145
],
[
-1.5216669418893578,
4.905395957195839,
-0.8816819187726815
],
[
0,
0,
5.21124982
]
] |
[
11,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.225495
| 0
| 0.032538
| 12
| 12
|
[
"Na",
"Ni",
"O"
] |
mp-849339
|
mp-849339
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45439395
_cell_length_b 5.45439395
_cell_length_c 7.24299702
_cell_angle_alpha 71.21801804
_cell_angle_beta 71.21801804
_cell_angle_gamma 70.82506131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.97205690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.32588200 0.32588200 0.15554500 1
Mn Mn1 1 0.67222700 0.67222700 0.33107000 1
Mn Mn2 1 0.34380800 0.34380800 0.67954100 1
Mn Mn3 1 0.66907500 0.66907500 0.83711000 1
Mn Mn4 1 0.99612600 0.99612600 0.49156100 1
Mn Mn5 1 0.99527900 0.99527900 0.00871900 1
O O6 1 0.97278500 0.36132500 0.33310300 1
O O7 1 0.63761500 0.02945800 0.66504800 1
O O8 1 0.76880300 0.76880300 0.03878500 1
O O9 1 0.89674700 0.89674700 0.29478900 1
O O10 1 0.22749500 0.22749500 0.96644900 1
O O11 1 0.56912400 0.56912400 0.62769900 1
O O12 1 0.02945800 0.63761500 0.66504800 1
O O13 1 0.36132500 0.97278500 0.33310300 1
O O14 1 0.69241100 0.30400400 0.00048600 1
O O15 1 0.30400400 0.69241100 0.00048600 1
F F16 1 0.10463300 0.10463300 0.70406800 1
F F17 1 0.43320200 0.43320200 0.36738800 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89067399
_cell_length_b 6.32120000
_cell_length_c 7.24299702
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.26923047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn12 O20 F4'
_cell_volume 373.94411321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.17411800 0.50000000 0.15554500 1.0
Mn Mn1 1 0.82777300 0.50000000 0.33107000 1.0
Mn Mn2 1 0.15619200 0.50000000 0.67954100 1.0
Mn Mn3 1 0.83092500 0.50000000 0.83711000 1.0
Mn Mn4 1 0.50387400 0.50000000 0.49156100 1.0
Mn Mn5 1 0.50472100 0.50000000 0.00871900 1.0
Mn Mn6 1 0.67411800 0.00000000 0.15554500 1.0
Mn Mn7 1 0.32777300 0.00000000 0.33107000 1.0
Mn Mn8 1 0.65619200 0.00000000 0.67954100 1.0
Mn Mn9 1 0.33092500 0.00000000 0.83711000 1.0
Mn Mn10 1 0.00387400 0.00000000 0.49156100 1.0
Mn Mn11 1 0.00472100 0.00000000 0.00871900 1.0
O O12 1 0.83294500 0.19427000 0.33310300 1.0
O O13 1 0.16646350 0.19592150 0.66504800 1.0
O O14 1 0.73119700 0.50000000 0.03878500 1.0
O O15 1 0.60325300 0.50000000 0.29478900 1.0
O O16 1 0.27250500 0.50000000 0.96644900 1.0
O O17 1 0.93087600 0.50000000 0.62769900 1.0
O O18 1 0.16646350 0.80407850 0.66504800 1.0
O O19 1 0.83294500 0.80573000 0.33310300 1.0
O O20 1 0.00179250 0.30579650 0.00048600 1.0
O O21 1 0.00179250 0.69420350 0.00048600 1.0
O O22 1 0.33294500 0.69427000 0.33310300 1.0
O O23 1 0.66646350 0.69592150 0.66504800 1.0
O O24 1 0.23119700 0.00000000 0.03878500 1.0
O O25 1 0.10325300 0.00000000 0.29478900 1.0
O O26 1 0.77250500 0.00000000 0.96644900 1.0
O O27 1 0.43087600 0.00000000 0.62769900 1.0
O O28 1 0.66646350 0.30407850 0.66504800 1.0
O O29 1 0.33294500 0.30573000 0.33310300 1.0
O O30 1 0.50179250 0.80579650 0.00048600 1.0
O O31 1 0.50179250 0.19420350 0.00048600 1.0
F F32 1 0.39536700 0.50000000 0.70406800 1.0
F F33 1 0.06679800 0.50000000 0.36738800 1.0
F F34 1 0.89536700 0.00000000 0.70406800 1.0
F F35 1 0.56679800 0.00000000 0.36738800 1.0
|
[
[
4.354131914756981,
3.3698630410486947,
8.484076509339733
],
[
2.1170876316841265,
1.6385115344103764,
5.996288690897197
],
[
4.238347780964479,
3.280252372183839,
4.625813903808979
],
[
2.1374464172310392,
1.6542681353398658,
2.3421131868206633
],
[
0.025022187566225547,
0.019365822335293176,
3.696228736248548
],
[
0.030492965281400747,
0.02359990894293162,
7.1964268049059905
],
[
3.333331017264306,
0.13604565174367128,
5.999729192354112
],
[
5.481139384582016,
1.8115342093378777,
4.766863048085608
],
[
1.493302710053833,
1.1557356805504901,
7.774106079807317
],
[
0.6669117018005793,
0.5161536534811438,
5.470494663001778
],
[
4.989614095468956,
3.8616919419527767,
2.9562639887780806
],
[
2.783030482649668,
2.1539153496493157,
4.2099323773172515
],
[
3.128243528708058,
4.8516633817602886,
4.766863048085608
],
[
0.9676561996881052,
3.19268626225939,
5.999729192354112
],
[
3.9924335902762587,
1.5376133005395598,
9.001912902536999
],
[
2.489727511595201,
3.4792294481347885,
9.001912902536999
],
[
5.783180437431152,
4.475869449376291,
5.28821458842054
],
[
3.6609514373157626,
2.833378773360626,
6.572760355581013
]
] |
[
[
5.163950513133713,
0,
1.756140216412878
],
[
1.2950550537803596,
4.9989216146857,
1.756140216412878
],
[
0,
0,
7.24299702
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.942889
| 0
| 0.05669
| 8
| 8
|
[
"F",
"Mn",
"O"
] |
mp-13383
|
mp-13383
|
ScAg(PSe3)2
|
# generated using pymatgen
data_ScAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53503224
_cell_length_b 6.53503224
_cell_length_c 15.16892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000240
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg(PSe3)2
_chemical_formula_sum 'Sc2 Ag2 P4 Se12'
_cell_volume 561.02322003
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.25000000 1
Sc Sc1 1 0.00000000 0.00000000 0.75000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.67575000 1
P P5 1 0.66666700 0.33333300 0.82425000 1
P P6 1 0.33333300 0.66666700 0.32425000 1
P P7 1 0.33333300 0.66666700 0.17575000 1
Se Se8 1 0.67141000 0.69545300 0.13306700 1
Se Se9 1 0.02404300 0.69545300 0.36693300 1
Se Se10 1 0.02404300 0.32859000 0.13306700 1
Se Se11 1 0.32859000 0.30454700 0.86693300 1
Se Se12 1 0.69545300 0.02404300 0.86693300 1
Se Se13 1 0.32859000 0.02404300 0.63306700 1
Se Se14 1 0.69545300 0.67141000 0.63306700 1
Se Se15 1 0.97595700 0.30454700 0.63306700 1
Se Se16 1 0.30454700 0.97595700 0.13306700 1
Se Se17 1 0.67141000 0.97595700 0.36693300 1
Se Se18 1 0.97595700 0.67141000 0.86693300 1
Se Se19 1 0.30454700 0.32859000 0.36693300 1
|
# generated using pymatgen
data_ScAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53503224
_cell_length_b 6.53503224
_cell_length_c 15.16892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg(PSe3)2
_chemical_formula_sum 'Sc2 Ag2 P4 Se12'
_cell_volume 561.02323413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.25000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.75000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1.0
P P4 1 0.66666667 0.33333333 0.67575000 1.0
P P5 1 0.66666667 0.33333333 0.82425000 1.0
P P6 1 0.33333333 0.66666667 0.32425000 1.0
P P7 1 0.33333333 0.66666667 0.17575000 1.0
Se Se8 1 0.67141000 0.69545300 0.13306700 1.0
Se Se9 1 0.02404300 0.69545300 0.36693300 1.0
Se Se10 1 0.02404300 0.32859000 0.13306700 1.0
Se Se11 1 0.32859000 0.30454700 0.86693300 1.0
Se Se12 1 0.69545300 0.02404300 0.86693300 1.0
Se Se13 1 0.32859000 0.02404300 0.63306700 1.0
Se Se14 1 0.69545300 0.67141000 0.63306700 1.0
Se Se15 1 0.97595700 0.30454700 0.63306700 1.0
Se Se16 1 0.30454700 0.97595700 0.13306700 1.0
Se Se17 1 0.67141000 0.97595700 0.36693300 1.0
Se Se18 1 0.97595700 0.67141000 0.86693300 1.0
Se Se19 1 0.30454700 0.32859000 0.36693300 1.0
|
[
[
0,
0,
11.37669225
],
[
0,
0,
3.79223075
],
[
3.2675160014676257,
1.8865013342750057,
3.792230750000001
],
[
-1.359374982894859e-15,
3.773002668550012,
11.37669225
],
[
-1.359374982894859e-15,
3.773002668550012,
4.918523282750002
],
[
-1.359374982894859e-15,
3.773002668550012,
2.6659382172499986
],
[
3.2675160014676257,
1.8865013342750057,
10.250399717250001
],
[
3.2675160014676257,
1.8865013342750057,
12.50298478275
],
[
2.0687852786212098,
0.1360714547399216,
13.150439923159
],
[
4.1840673099432975,
3.799847582536746,
9.602944576841
],
[
5.382798032789717,
1.7235849655483506,
13.150439923159
],
[
1.1987307228464132,
5.523432548085096,
2.0184830768410023
],
[
0.9165513084756743,
1.8596564202882724,
2.0184830768410014
],
[
2.1152820313220895,
3.9359190372766677,
5.565978423159001
],
[
-1.1987307228464212,
5.523432548085096,
5.565978423159
],
[
-0.9165513084756747,
1.8596564202882713,
5.565978423159
],
[
2.3509646929919477,
3.7998475825367453,
13.150439923159
],
[
1.1522339701455326,
1.72358496554835,
9.602944576841
],
[
-2.1152820313220944,
3.9359190372766664,
2.018483076840999
],
[
4.466246724314044,
0.1360714547399215,
9.602944576841
]
] |
[
[
6.535032002935252,
0,
1.8512239005002027e-15
],
[
-3.267516001467631,
5.6595040028250185,
4.001553157520379e-16
],
[
0,
0,
15.168923
]
] |
[
21,
21,
47,
47,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.806994
| 1.6484
| 0
| 163
| 163
|
[
"Ag",
"P",
"Sc",
"Se"
] |
mp-21161
|
mp-21161
|
SmSnPt
|
# generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61687600
_cell_length_b 7.38493700
_cell_length_c 8.10256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnPt
_chemical_formula_sum 'Sm4 Sn4 Pt4'
_cell_volume 276.25966146
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.48878500 0.80349100 1
Sm Sm1 1 0.25000000 0.01121500 0.30349100 1
Sm Sm2 1 0.75000000 0.98878500 0.69650900 1
Sm Sm3 1 0.25000000 0.51121500 0.19650900 1
Sn Sn4 1 0.25000000 0.67849900 0.58400400 1
Sn Sn5 1 0.25000000 0.17849900 0.91599600 1
Sn Sn6 1 0.75000000 0.32150100 0.41599600 1
Sn Sn7 1 0.75000000 0.82150100 0.08400400 1
Pt Pt8 1 0.25000000 0.78707700 0.90930400 1
Pt Pt9 1 0.25000000 0.28707700 0.59069600 1
Pt Pt10 1 0.75000000 0.71292300 0.40930400 1
Pt Pt11 1 0.75000000 0.21292300 0.09069600 1
|
# generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61687600
_cell_length_b 7.38493700
_cell_length_c 8.10256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnPt
_chemical_formula_sum 'Sm4 Sn4 Pt4'
_cell_volume 276.25966146
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.48878500 0.19650900 1.0
Sm Sm1 1 0.25000000 0.01121500 0.69650900 1.0
Sm Sm2 1 0.75000000 0.98878500 0.30349100 1.0
Sm Sm3 1 0.25000000 0.51121500 0.80349100 1.0
Sn Sn4 1 0.25000000 0.67849900 0.41599600 1.0
Sn Sn5 1 0.25000000 0.17849900 0.08400400 1.0
Sn Sn6 1 0.75000000 0.32150100 0.58400400 1.0
Sn Sn7 1 0.75000000 0.82150100 0.91599600 1.0
Pt Pt8 1 0.25000000 0.78707700 0.09069600 1.0
Pt Pt9 1 0.25000000 0.28707700 0.40930400 1.0
Pt Pt10 1 0.75000000 0.71292300 0.59069600 1.0
Pt Pt11 1 0.75000000 0.21292300 0.90930400 1.0
|
[
[
3.462657,
3.6096464315450003,
6.510337250924
],
[
1.154219,
0.082822068455,
2.459055250924
],
[
3.4626569999999997,
7.302114931545,
5.643508749076
],
[
1.1542189999999999,
3.7752905684549996,
1.592226749076
],
[
1.1542189999999999,
5.010672369562999,
4.731929786256
],
[
1.154219,
1.3182038695629998,
7.421916213744
],
[
3.462657,
2.3742646304369996,
3.3706342137439997
],
[
3.4626569999999997,
6.066733130437,
0.6806477862560005
],
[
1.1542189999999997,
5.812514059149,
7.367693855455999
],
[
1.1542189999999999,
2.120045559149,
4.786152144543999
],
[
3.4626569999999997,
5.264891440851,
3.3164118554560003
],
[
3.462657,
1.572422940851,
0.7348701445440002
]
] |
[
[
4.616876,
0,
2.827021207730118e-16
],
[
-4.521969729477428e-16,
7.384937,
4.521969729477428e-16
],
[
0,
0,
8.102564
]
] |
[
62,
62,
62,
62,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.050899
| 0
| 0.016102
| 62
| 62
|
[
"Pt",
"Sm",
"Sn"
] |
mp-7526
|
mp-7526
|
SnP
|
# generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09545915
_cell_length_b 4.09545915
_cell_length_c 4.09545915
_cell_angle_alpha 123.69802847
_cell_angle_beta 123.69802847
_cell_angle_gamma 83.70592066
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP
_chemical_formula_sum 'Sn1 P1'
_cell_volume 45.55666716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.99804100 0.99804100 0.00000000 1
P P1 1 0.42995900 0.42995900 0.00000000 1
|
# generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86444800
_cell_length_b 3.86444800
_cell_length_c 6.10108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP
_chemical_formula_sum 'Sn2 P2'
_cell_volume 91.11333416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50000000 0.50000000 0.49804100 1.0
Sn Sn1 1 0.00000000 0.00000000 0.99804100 1.0
P P2 1 0.00000000 0.00000000 0.42995900 1.0
P P3 1 0.50000000 0.50000000 0.92995900 1.0
|
[
[
2.4269464604781694,
3.2582603658094453,
0.4400891581733845
],
[
1.0455356775931384,
1.4036681545378027,
1.953927559122241
]
] |
[
[
3.407312310157177,
0,
-1.8232337065420494
],
[
-0.9756021294349722,
3.2646558265737036,
-1.823233705996029
],
[
0,
0,
4.095459150000001
]
] |
[
50,
15
] |
[
1,
1,
1
] | 0.003406
| 0
| 0.040619
| 107
| 107
|
[
"P",
"Sn"
] |
mp-22854
|
mp-22854
|
Pr2I5
|
# generated using pymatgen
data_Pr2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36479300
_cell_length_b 9.41697300
_cell_length_c 15.00303294
_cell_angle_alpha 85.32661595
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2I5
_chemical_formula_sum 'Pr4 I10'
_cell_volume 614.62150878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.10236500 0.84874800 1
Pr Pr1 1 0.25000000 0.89763500 0.15125200 1
Pr Pr2 1 0.75000000 0.58600000 0.34248100 1
Pr Pr3 1 0.25000000 0.41400000 0.65751900 1
I I4 1 0.75000000 0.63436700 0.71502200 1
I I5 1 0.25000000 0.36563300 0.28497800 1
I I6 1 0.75000000 0.13365900 0.07114500 1
I I7 1 0.25000000 0.86634100 0.92885500 1
I I8 1 0.25000000 0.68084900 0.48532900 1
I I9 1 0.75000000 0.31915100 0.51467100 1
I I10 1 0.25000000 0.06528600 0.69153500 1
I I11 1 0.75000000 0.93471400 0.30846500 1
I I12 1 0.25000000 0.34785600 0.87501900 1
I I13 1 0.75000000 0.65214400 0.12498100 1
|
# generated using pymatgen
data_Pr2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41697300
_cell_length_b 4.36479300
_cell_length_c 15.00303294
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.67338405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2I5
_chemical_formula_sum 'Pr4 I10'
_cell_volume 614.62150863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10236500 0.75000000 0.15125200 1.0
Pr Pr1 1 0.89763500 0.25000000 0.84874800 1.0
Pr Pr2 1 0.58600000 0.75000000 0.65751900 1.0
Pr Pr3 1 0.41400000 0.25000000 0.34248100 1.0
I I4 1 0.63436700 0.75000000 0.28497800 1.0
I I5 1 0.36563300 0.25000000 0.71502200 1.0
I I6 1 0.13365900 0.75000000 0.92885500 1.0
I I7 1 0.86634100 0.25000000 0.07114500 1.0
I I8 1 0.68084900 0.25000000 0.51467100 1.0
I I9 1 0.31915100 0.75000000 0.48532900 1.0
I I10 1 0.06528600 0.25000000 0.30846500 1.0
I I11 1 0.93471400 0.75000000 0.69153500 1.0
I I12 1 0.34785600 0.25000000 0.12498100 1.0
I I13 1 0.65214400 0.75000000 0.87501900 1.0
|
[
[
1.0911982499999995,
8.424901215258366,
12.045081209895647
],
[
3.27359475,
0.9607635763978933,
2.1906989025480823
],
[
1.0911982499999997,
3.8856652237456917,
4.8206110537158455
],
[
3.2735947499999996,
5.499999567910567,
9.415169058727887
],
[
1.0911982499999997,
3.4317087747676527,
10.446965665726799
],
[
3.2735947499999996,
5.953956016888606,
3.788814446716933
],
[
1.0911982499999995,
8.131186221268276,
0.4026881966383755
],
[
3.27359475,
1.2544785703879826,
13.833091915805358
],
[
3.27359475,
2.9954443039218863,
7.0365374665698495
],
[
1.0911982499999995,
6.390220487734372,
7.199242645873883
],
[
3.2735947499999996,
8.772912280068189,
9.657960424706472
],
[
1.09119825,
0.6127525115880701,
4.577819687737262
],
[
3.2735947499999996,
6.12080497988988,
12.627579552152007
],
[
1.0911982499999997,
3.2648598117663803,
1.6082005602917269
]
] |
[
[
4.364793,
0,
2.672664888195386e-16
],
[
-5.747062172485924e-16,
9.385664791656259,
-0.7672528275562674
],
[
0,
0,
15.00303294
]
] |
[
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.682897
| 0.1336
| 0
| 11
| 11
|
[
"I",
"Pr"
] |
mp-756103
|
mp-756103
|
Y2HgO4
|
# generated using pymatgen
data_Y2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10213475
_cell_length_b 7.10213475
_cell_length_c 10.16072215
_cell_angle_alpha 58.80340173
_cell_angle_beta 58.80340173
_cell_angle_gamma 29.78023639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HgO4
_chemical_formula_sum 'Y4 Hg2 O8'
_cell_volume 214.90050349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61928300 0.61928300 0.53821700 1
Y Y1 1 0.15932200 0.15932200 0.20052700 1
Y Y2 1 0.84067800 0.84067800 0.79947300 1
Y Y3 1 0.38071700 0.38071700 0.46178300 1
Hg Hg4 1 0.88663800 0.88663800 0.16081800 1
Hg Hg5 1 0.11336200 0.11336200 0.83918200 1
O O6 1 0.23259300 0.23259300 0.38772300 1
O O7 1 0.79669200 0.79669200 0.05464800 1
O O8 1 0.03502300 0.03502300 0.71763300 1
O O9 1 0.58221100 0.58221100 0.34725300 1
O O10 1 0.41778900 0.41778900 0.65274700 1
O O11 1 0.96497700 0.96497700 0.28236700 1
O O12 1 0.20330800 0.20330800 0.94535200 1
O O13 1 0.76740700 0.76740700 0.61227700 1
|
# generated using pymatgen
data_Y2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.72729599
_cell_length_b 3.65001600
_cell_length_c 10.16072215
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.40999054
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HgO4
_chemical_formula_sum 'Y8 Hg4 O16'
_cell_volume 429.80100644
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.88071700 0.50000000 0.53821700 1.0
Y Y1 1 0.84067800 0.00000000 0.20052700 1.0
Y Y2 1 0.15932200 0.00000000 0.79947300 1.0
Y Y3 1 0.11928300 0.50000000 0.46178300 1.0
Y Y4 1 0.38071700 0.00000000 0.53821700 1.0
Y Y5 1 0.34067800 0.50000000 0.20052700 1.0
Y Y6 1 0.65932200 0.50000000 0.79947300 1.0
Y Y7 1 0.61928300 0.00000000 0.46178300 1.0
Hg Hg8 1 0.61336200 0.50000000 0.16081800 1.0
Hg Hg9 1 0.38663800 0.50000000 0.83918200 1.0
Hg Hg10 1 0.11336200 0.00000000 0.16081800 1.0
Hg Hg11 1 0.88663800 0.00000000 0.83918200 1.0
O O12 1 0.76740700 0.00000000 0.38772300 1.0
O O13 1 0.70330800 0.50000000 0.05464800 1.0
O O14 1 0.96497700 0.00000000 0.71763300 1.0
O O15 1 0.91778900 0.50000000 0.34725300 1.0
O O16 1 0.08221100 0.50000000 0.65274700 1.0
O O17 1 0.03502300 0.00000000 0.28236700 1.0
O O18 1 0.29669200 0.50000000 0.94535200 1.0
O O19 1 0.23259300 0.00000000 0.61227700 1.0
O O20 1 0.26740700 0.50000000 0.38772300 1.0
O O21 1 0.20330800 0.00000000 0.05464800 1.0
O O22 1 0.46497700 0.50000000 0.71763300 1.0
O O23 1 0.41778900 0.00000000 0.34725300 1.0
O O24 1 0.58221100 0.00000000 0.65274700 1.0
O O25 1 0.53502300 0.50000000 0.28236700 1.0
O O26 1 0.79669200 0.00000000 0.94535200 1.0
O O27 1 0.73259300 0.50000000 0.61227700 1.0
|
[
[
2.5595449458035686,
1.5115761460034454,
5.573995427508749
],
[
1.3173727250790335,
3.2560676234636756,
2.607868719708775
],
[
3.8109574756997646,
3.515711165801689,
8.496100960163757
],
[
2.5687852549752286,
5.260202643261918,
5.529974252363781
],
[
3.269780674206156,
0.44630085288532173,
2.1904061110259123
],
[
1.8585495265726415,
6.325477936380041,
8.913563568846618
],
[
1.059758763092042,
0.9960677138918322,
3.835151176360846
],
[
3.3936371591942236,
2.3834494369001535,
1.6003492290308279
],
[
0.45551387737109617,
1.437790844315612,
6.713796192520718
],
[
2.839668450983626,
3.30682887726801,
4.239476673355476
],
[
2.288661749795172,
3.464949911997356,
6.864493006517056
],
[
4.6728163234077025,
5.3339879449497545,
4.390173487351813
],
[
1.7346930415845745,
4.388329352365212,
9.503620450841703
],
[
4.068571437686756,
5.775711075373533,
7.268818503511684
]
] |
[
[
3.572168434999036,
0,
0.7498196184888986
],
[
1.5561617657797617,
6.7717787892653645,
1.4702688853194448
],
[
0,
0,
8.883881176064188
]
] |
[
39,
39,
39,
39,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.018166
| 2.1903
| 0.000506
| 12
| 12
|
[
"Hg",
"O",
"Y"
] |
mp-1221084
|
mp-1221084
|
NaCu2H3(SO5)2
|
# generated using pymatgen
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47611615
_cell_length_b 5.47611615
_cell_length_c 7.68369541
_cell_angle_alpha 66.05184756
_cell_angle_beta 66.05184756
_cell_angle_gamma 70.47693747
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2H3(SO5)2
_chemical_formula_sum 'Na1 Cu2 H3 S2 O10'
_cell_volume 188.45233932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50012500 0.50012500 0.49986800 1
Cu Cu1 1 0.50289100 0.99583400 0.99814200 1
Cu Cu2 1 0.99583400 0.50289100 0.99814200 1
H H3 1 0.29274000 0.29274000 0.22326200 1
H H4 1 0.70814100 0.70814100 0.77912400 1
H H5 1 0.48266600 0.48266600 0.00830600 1
S S6 1 0.90997300 0.90997300 0.29930800 1
S S7 1 0.09043300 0.09043300 0.70026300 1
O O8 1 0.79210800 0.79210800 0.51557900 1
O O9 1 0.20811800 0.20811800 0.48381600 1
O O10 1 0.34209700 0.34209700 0.07454400 1
O O11 1 0.65672800 0.65672800 0.92753600 1
O O12 1 0.82636300 0.21731400 0.24269800 1
O O13 1 0.21731400 0.82636300 0.24269800 1
O O14 1 0.17412000 0.78316300 0.75699600 1
O O15 1 0.78316300 0.17412000 0.75699600 1
O O16 1 0.80819400 0.80819400 0.19343200 1
O O17 1 0.19209200 0.19209200 0.80619100 1
|
# generated using pymatgen
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94532000
_cell_length_b 6.31922800
_cell_length_c 7.68369541
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.80020156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2H3(SO5)2
_chemical_formula_sum 'Na2 Cu4 H6 S4 O20'
_cell_volume 376.90467832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49987500 0.00000000 0.49986800 1.0
Na Na1 1 0.99987500 0.50000000 0.49986800 1.0
Cu Cu2 1 0.75063750 0.74647150 0.99814200 1.0
Cu Cu3 1 0.75063750 0.25352850 0.99814200 1.0
Cu Cu4 1 0.25063750 0.24647150 0.99814200 1.0
Cu Cu5 1 0.25063750 0.75352850 0.99814200 1.0
H H6 1 0.70726000 0.00000000 0.22326200 1.0
H H7 1 0.79185900 0.50000000 0.77912400 1.0
H H8 1 0.51733400 0.00000000 0.00830600 1.0
H H9 1 0.20726000 0.50000000 0.22326200 1.0
H H10 1 0.29185900 0.00000000 0.77912400 1.0
H H11 1 0.01733400 0.50000000 0.00830600 1.0
S S12 1 0.59002700 0.50000000 0.29930800 1.0
S S13 1 0.90956700 0.00000000 0.70026300 1.0
S S14 1 0.09002700 0.00000000 0.29930800 1.0
S S15 1 0.40956700 0.50000000 0.70026300 1.0
O O16 1 0.70789200 0.50000000 0.51557900 1.0
O O17 1 0.79188200 0.00000000 0.48381600 1.0
O O18 1 0.65790300 0.00000000 0.07454400 1.0
O O19 1 0.84327200 0.50000000 0.92753600 1.0
O O20 1 0.47816150 0.69547550 0.24269800 1.0
O O21 1 0.97816150 0.80452450 0.24269800 1.0
O O22 1 0.02135850 0.80452150 0.75699600 1.0
O O23 1 0.52135850 0.69547850 0.75699600 1.0
O O24 1 0.69180600 0.50000000 0.19343200 1.0
O O25 1 0.80790800 0.00000000 0.80619100 1.0
O O26 1 0.20789200 0.00000000 0.51557900 1.0
O O27 1 0.29188200 0.50000000 0.48381600 1.0
O O28 1 0.15790300 0.50000000 0.07454400 1.0
O O29 1 0.34327200 0.00000000 0.92753600 1.0
O O30 1 0.97816150 0.19547550 0.24269800 1.0
O O31 1 0.47816150 0.30452450 0.24269800 1.0
O O32 1 0.52135850 0.30452150 0.75699600 1.0
O O33 1 0.02135850 0.19547850 0.75699600 1.0
O O34 1 0.19180600 0.00000000 0.19343200 1.0
O O35 1 0.30790800 0.50000000 0.80619100 1.0
|
[
[
4.066555958697489,
2.449713156007011,
1.483731891951156
],
[
4.041543281570635,
2.436157954027485,
5.187723133510792
],
[
2.5917042948656914,
0.02041611404436152,
6.516445427839107
],
[
1.0872830662423396,
3.4660347621255685,
0.08065814757806809
],
[
1.8728497338729813,
1.4302992388078024,
4.643983397909598
],
[
1.3847210169867517,
2.5352736301069894,
-1.2870027099911976
],
[
0.8838855503611429,
0.4411909503292674,
1.7665807060290613
],
[
2.0580985730802035,
4.457470860054672,
2.942490037040301
],
[
1.1295288238252683,
1.018806236416322,
3.084773842533814
],
[
1.810202106192787,
3.880737691233096,
1.6234420943141625
],
[
0.6825223837926784,
3.2241533072797806,
-0.8007607715496579
],
[
2.2607217557578454,
1.682256433085949,
5.525292848561352
],
[
1.997395765708035,
0.8509344201442145,
0.8306471693231041
],
[
-1.4027075586451867,
3.835671300270074,
0.9316273029415445
],
[
0.9457687642103474,
4.047350040076159,
3.879069963368486
],
[
4.345889735703136,
1.0626425638591486,
3.778073656817748
],
[
-0.4231686831197024,
0.9399743567913595,
1.2472199304146658
],
[
3.3645297601159525,
3.959275531769567,
3.4622401551327346
]
] |
[
[
5.191432108844855,
0,
-1.742664840853081
],
[
-2.2502421807904067,
4.900651474882743,
-0.9528238755468165
],
[
0,
0,
7.407310267789329
]
] |
[
11,
29,
29,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.629934
| 0.5262
| 0
| 8
| 8
|
[
"Cu",
"H",
"Na",
"O",
"S"
] |
mp-8515
|
mp-8515
|
BaSm2PdO5
|
# generated using pymatgen
data_BaSm2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72815300
_cell_length_b 6.72815300
_cell_length_c 5.96205900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSm2PdO5
_chemical_formula_sum 'Ba2 Sm4 Pd2 O10'
_cell_volume 269.89074194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Sm Sm2 1 0.67375000 0.17375000 0.50000000 1
Sm Sm3 1 0.17375000 0.32625000 0.50000000 1
Sm Sm4 1 0.82625000 0.67375000 0.50000000 1
Sm Sm5 1 0.32625000 0.82625000 0.50000000 1
Pd Pd6 1 0.00000000 0.50000000 0.00000000 1
Pd Pd7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.14048700 0.64048700 0.25490300 1
O O11 1 0.85951300 0.35951300 0.25490300 1
O O12 1 0.35951300 0.14048700 0.25490300 1
O O13 1 0.64048700 0.85951300 0.25490300 1
O O14 1 0.14048700 0.64048700 0.74509700 1
O O15 1 0.64048700 0.85951300 0.74509700 1
O O16 1 0.85951300 0.35951300 0.74509700 1
O O17 1 0.35951300 0.14048700 0.74509700 1
|
# generated using pymatgen
data_BaSm2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72815300
_cell_length_b 6.72815300
_cell_length_c 5.96205900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSm2PdO5
_chemical_formula_sum 'Ba2 Sm4 Pd2 O10'
_cell_volume 269.89074194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm2 1 0.17375000 0.67375000 0.50000000 1.0
Sm Sm3 1 0.32625000 0.17375000 0.50000000 1.0
Sm Sm4 1 0.67375000 0.82625000 0.50000000 1.0
Sm Sm5 1 0.82625000 0.32625000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.50000000 1.0
O O10 1 0.64048700 0.14048700 0.25490300 1.0
O O11 1 0.35951300 0.85951300 0.25490300 1.0
O O12 1 0.14048700 0.35951300 0.25490300 1.0
O O13 1 0.85951300 0.64048700 0.25490300 1.0
O O14 1 0.64048700 0.14048700 0.74509700 1.0
O O15 1 0.85951300 0.64048700 0.74509700 1.0
O O16 1 0.35951300 0.85951300 0.74509700 1.0
O O17 1 0.14048700 0.35951300 0.74509700 1.0
|
[
[
5.962059,
3.3640765,
3.3640765000000004
],
[
0,
0,
0
],
[
2.9810294999999996,
4.53309308375,
1.1690165837500004
],
[
2.9810294999999996,
1.16901658375,
2.19505991625
],
[
2.981029499999999,
5.55913641625,
4.53309308375
],
[
2.9810295,
2.19505991625,
5.55913641625
],
[
-4.119805517811831e-16,
6.728153,
3.3640765000000004
],
[
5.962059,
3.3640765,
5.710610994244749e-16
],
[
2.9810295,
3.3640765,
3.3640765000000004
],
[
2.9810295,
0,
1.8253541176694173e-16
],
[
1.519746725277,
0.945218030511,
4.309294530511
],
[
1.5197467252769996,
5.782934969488999,
2.4188584694890007
],
[
1.5197467252769998,
2.4188584694890003,
0.9452180305110002
],
[
1.5197467252769998,
4.309294530511,
5.782934969489
],
[
4.442312274723,
0.945218030511,
4.309294530511
],
[
4.442312274723,
4.309294530511,
5.782934969489
],
[
4.442312274722999,
5.782934969488999,
2.4188584694890007
],
[
4.442312274723,
2.4188584694890003,
0.9452180305110004
]
] |
[
[
5.962059,
0,
3.6507082353388345e-16
],
[
-4.119805517811831e-16,
6.728153,
4.119805517811831e-16
],
[
0,
0,
6.728153
]
] |
[
56,
56,
62,
62,
62,
62,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.009464
| 2.2083
| 0
| 127
| 127
|
[
"Ba",
"O",
"Pd",
"Sm"
] |
mp-1213794
|
mp-1213794
|
CeCu2Si
|
# generated using pymatgen
data_CeCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92632383
_cell_length_b 8.92632383
_cell_length_c 4.07833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.23043242
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu2Si
_chemical_formula_sum 'Ce2 Cu4 Si2'
_cell_volume 141.27682198
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61013700 0.38986300 0.25000000 1
Ce Ce1 1 0.38986300 0.61013700 0.75000000 1
Cu Cu2 1 0.96243400 0.03756600 0.25000000 1
Cu Cu3 1 0.03756600 0.96243400 0.75000000 1
Cu Cu4 1 0.24929700 0.75070300 0.25000000 1
Cu Cu5 1 0.75070300 0.24929700 0.75000000 1
Si Si6 1 0.82591600 0.17408400 0.25000000 1
Si Si7 1 0.17408400 0.82591600 0.75000000 1
|
# generated using pymatgen
data_CeCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98098400
_cell_length_b 17.40312601
_cell_length_c 4.07833800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu2Si
_chemical_formula_sum 'Ce4 Cu8 Si4'
_cell_volume 282.55364422
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.88986300 0.25000000 1.0
Ce Ce1 1 0.00000000 0.61013700 0.75000000 1.0
Ce Ce2 1 0.00000000 0.38986300 0.25000000 1.0
Ce Ce3 1 0.50000000 0.11013700 0.75000000 1.0
Cu Cu4 1 0.50000000 0.53756600 0.25000000 1.0
Cu Cu5 1 0.00000000 0.96243400 0.75000000 1.0
Cu Cu6 1 0.00000000 0.75070300 0.25000000 1.0
Cu Cu7 1 0.50000000 0.74929700 0.75000000 1.0
Cu Cu8 1 0.00000000 0.03756600 0.25000000 1.0
Cu Cu9 1 0.50000000 0.46243400 0.75000000 1.0
Cu Cu10 1 0.50000000 0.25070300 0.25000000 1.0
Cu Cu11 1 0.00000000 0.24929700 0.75000000 1.0
Si Si12 1 0.50000000 0.67408400 0.25000000 1.0
Si Si13 1 0.00000000 0.82591600 0.75000000 1.0
Si Si14 1 0.00000000 0.17408400 0.25000000 1.0
Si Si15 1 0.50000000 0.32591600 0.75000000 1.0
|
[
[
2.3677858754650334,
1.0195844999999997,
1.4246034611238738
],
[
1.512958736753261,
3.0587535,
6.613995818151376
],
[
3.734960560115702,
1.0195844999999997,
7.401294977752217
],
[
0.14578405210259252,
3.0587535,
0.6373043015230341
],
[
0.9674579895921842,
1.0195844999999997,
4.229304436372992
],
[
2.91328662262611,
3.0587535,
3.809294842902258
],
[
3.205169067144884,
1.0195844999999997,
5.0852776047201775
],
[
0.6755755450734097,
3.0587535,
2.953321674555072
]
] |
[
[
3.8807446122182943,
0,
-0.8877245507247489
],
[
6.558467710836913e-16,
4.078338,
2.497261788770509e-16
],
[
0,
0,
8.92632383
]
] |
[
58,
58,
29,
29,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.387289
| 0
| 0.02849
| 63
| 63
|
[
"Ce",
"Cu",
"Si"
] |
mp-351
|
mp-351
|
SiNi
|
# generated using pymatgen
data_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35012600
_cell_length_b 5.15462800
_cell_length_c 5.58064800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNi
_chemical_formula_sum 'Si4 Ni4'
_cell_volume 96.37027541
_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
Si Si0 1 0.75000000 0.32157900 0.91656200 1
Si Si1 1 0.75000000 0.82157900 0.58343800 1
Si Si2 1 0.25000000 0.67842100 0.08343800 1
Si Si3 1 0.25000000 0.17842100 0.41656200 1
Ni Ni4 1 0.25000000 0.00919300 0.81196100 1
Ni Ni5 1 0.25000000 0.50919300 0.68803900 1
Ni Ni6 1 0.75000000 0.99080700 0.18803900 1
Ni Ni7 1 0.75000000 0.49080700 0.31196100 1
|
# generated using pymatgen
data_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35012600
_cell_length_b 5.15462800
_cell_length_c 5.58064800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNi
_chemical_formula_sum 'Si4 Ni4'
_cell_volume 96.37027541
_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
Si Si0 1 0.75000000 0.32157900 0.08343800 1.0
Si Si1 1 0.75000000 0.82157900 0.41656200 1.0
Si Si2 1 0.25000000 0.67842100 0.91656200 1.0
Si Si3 1 0.25000000 0.17842100 0.58343800 1.0
Ni Ni4 1 0.25000000 0.00919300 0.18803900 1.0
Ni Ni5 1 0.25000000 0.50919300 0.31196100 1.0
Ni Ni6 1 0.75000000 0.99080700 0.81196100 1.0
Ni Ni7 1 0.75000000 0.49080700 0.68803900 1.0
|
[
[
2.5125945,
1.657620117612,
5.115009892176
],
[
2.5125944999999996,
4.234934117611999,
3.2559621078240006
],
[
0.8375314999999998,
3.497007882388,
0.4656381078240003
],
[
0.8375314999999999,
0.919693882388,
2.324685892176
],
[
0.8375315,
0.047386495204,
4.531268530728
],
[
0.8375314999999999,
2.624700495204,
3.839703469272
],
[
2.5125944999999996,
5.107241504796,
1.0493794692720004
],
[
2.5125945,
2.529927504796,
1.7409445307280003
]
] |
[
[
3.350126,
0,
2.0513605413201628e-16
],
[
-3.1562993404976613e-16,
5.154628,
3.1562993404976613e-16
],
[
0,
0,
5.580648
]
] |
[
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.464199
| 0
| 0
| 62
| 62
|
[
"Si",
"Ni"
] |
mp-1205365
|
mp-1205365
|
La2Zn5Sn
|
# generated using pymatgen
data_La2Zn5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70987549
_cell_length_b 8.70987549
_cell_length_c 9.16035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.53841457
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Zn5Sn
_chemical_formula_sum 'La4 Zn10 Sn2'
_cell_volume 352.29819662
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20709800 0.79290200 0.25000000 1
La La1 1 0.79290200 0.20709800 0.75000000 1
La La2 1 0.00000000 0.00000000 0.50000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
Zn Zn4 1 0.81475500 0.18524500 0.39189300 1
Zn Zn5 1 0.18524500 0.81475500 0.60810700 1
Zn Zn6 1 0.81475500 0.18524500 0.10810700 1
Zn Zn7 1 0.18524500 0.81475500 0.89189300 1
Zn Zn8 1 0.65618000 0.34382000 0.48563700 1
Zn Zn9 1 0.34382000 0.65618000 0.51436300 1
Zn Zn10 1 0.65618000 0.34382000 0.01436300 1
Zn Zn11 1 0.34382000 0.65618000 0.98563700 1
Zn Zn12 1 0.39756500 0.60243500 0.25000000 1
Zn Zn13 1 0.60243500 0.39756500 0.75000000 1
Sn Sn14 1 0.55645100 0.44354900 0.25000000 1
Sn Sn15 1 0.44354900 0.55645100 0.75000000 1
|
# generated using pymatgen
data_La2Zn5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57630400
_cell_length_b 16.80788999
_cell_length_c 9.16035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Zn5Sn
_chemical_formula_sum 'La8 Zn20 Sn4'
_cell_volume 704.59639252
_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 0.50000000 0.29290200 0.75000000 1.0
La La1 1 0.00000000 0.20709800 0.25000000 1.0
La La2 1 0.00000000 0.00000000 0.50000000 1.0
La La3 1 0.00000000 0.00000000 0.00000000 1.0
La La4 1 0.00000000 0.79290200 0.75000000 1.0
La La5 1 0.50000000 0.70709800 0.25000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.00000000 0.18524500 0.60810700 1.0
Zn Zn9 1 0.50000000 0.31475500 0.39189300 1.0
Zn Zn10 1 0.00000000 0.18524500 0.89189300 1.0
Zn Zn11 1 0.50000000 0.31475500 0.10810700 1.0
Zn Zn12 1 0.00000000 0.34382000 0.51436300 1.0
Zn Zn13 1 0.50000000 0.15618000 0.48563700 1.0
Zn Zn14 1 0.00000000 0.34382000 0.98563700 1.0
Zn Zn15 1 0.50000000 0.15618000 0.01436300 1.0
Zn Zn16 1 0.50000000 0.10243500 0.75000000 1.0
Zn Zn17 1 0.00000000 0.39756500 0.25000000 1.0
Zn Zn18 1 0.50000000 0.68524500 0.60810700 1.0
Zn Zn19 1 0.00000000 0.81475500 0.39189300 1.0
Zn Zn20 1 0.50000000 0.68524500 0.89189300 1.0
Zn Zn21 1 0.00000000 0.81475500 0.10810700 1.0
Zn Zn22 1 0.50000000 0.84382000 0.51436300 1.0
Zn Zn23 1 0.00000000 0.65618000 0.48563700 1.0
Zn Zn24 1 0.50000000 0.84382000 0.98563700 1.0
Zn Zn25 1 0.00000000 0.65618000 0.01436300 1.0
Zn Zn26 1 0.00000000 0.60243500 0.75000000 1.0
Zn Zn27 1 0.50000000 0.89756500 0.25000000 1.0
Sn Sn28 1 0.00000000 0.44354900 0.75000000 1.0
Sn Sn29 1 0.50000000 0.05645100 0.25000000 1.0
Sn Sn30 1 0.50000000 0.94354900 0.75000000 1.0
Sn Sn31 1 0.00000000 0.55645100 0.25000000 1.0
|
[
[
2.2881519989992425,
4.92306459391347,
6.870267000000002
],
[
-6.471418262664763e-16,
3.480880401193203,
2.2900890000000005
],
[
0,
0,
4.580178
],
[
0,
0,
0
],
[
-5.853493020254653e-16,
3.1135775812370703,
5.570476606092
],
[
2.2881519989992425,
5.290367413869602,
3.589879393908002
],
[
-5.853493020254653e-16,
3.1135775812370703,
8.170057393908001
],
[
2.2881519989992425,
5.290367413869602,
0.9902986060920009
],
[
-6.840619459745548e-16,
5.778888736435153,
4.711748193228002
],
[
2.288151998999243,
2.6250562586715205,
4.448607806772001
],
[
-6.840619459745548e-16,
5.778888736435153,
9.028785806772001
],
[
2.288151998999243,
2.6250562586715205,
0.13157019322800115
],
[
2.288151998999243,
1.7217162111475046,
6.870267000000001
],
[
-1.0196315167797438e-15,
6.682228783959169,
2.290089000000001
],
[
-8.079291200157723e-16,
7.45512279726914,
6.870267000000001
],
[
2.288151998999243,
0.9488221978375335,
2.290089000000001
]
] |
[
[
4.576303997998486,
0,
1.2963614154061192e-15
],
[
-2.288151998999244,
8.403944995106674,
5.333260569900243e-16
],
[
0,
0,
9.160356
]
] |
[
57,
57,
57,
57,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
50,
50
] |
[
1,
1,
1
] | -0.476672
| 0
| 0
| 63
| 63
|
[
"La",
"Sn",
"Zn"
] |
mp-1184069
|
mp-1184069
|
CuNi
|
# generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49993370
_cell_length_b 2.49993370
_cell_length_c 4.14376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999194
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi
_chemical_formula_sum 'Cu1 Ni1'
_cell_volume 22.42757647
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49993370
_cell_length_b 2.49993370
_cell_length_c 4.14376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi
_chemical_formula_sum 'Cu1 Ni1'
_cell_volume 22.42757473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.2499670022795304,
0.721668668019397,
2.0718805000000002
],
[
0,
0,
0
]
] |
[
[
2.4999340045590603,
0,
7.081736672191119e-16
],
[
-1.2499670022795297,
2.165006004058191,
1.5307679018927998e-16
],
[
0,
0,
4.143761
]
] |
[
29,
28
] |
[
1,
1,
1
] | 0.029276
| 0
| 0.029276
| 187
| 187
|
[
"Cu",
"Ni"
] |
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