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-11166
|
mp-11166
|
BaZnCO3F2
|
# generated using pymatgen
data_BaZnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92015369
_cell_length_b 4.92015369
_cell_length_c 10.13364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999587
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnCO3F2
_chemical_formula_sum 'Ba2 Zn2 C2 O6 F4'
_cell_volume 212.44848159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.66666700 0.33333300 0.75000000 1
Zn Zn3 1 0.33333300 0.66666700 0.25000000 1
C C4 1 0.33333300 0.66666700 0.75000000 1
C C5 1 0.66666700 0.33333300 0.25000000 1
O O6 1 0.89686900 0.62070900 0.25000000 1
O O7 1 0.27616000 0.89686900 0.75000000 1
O O8 1 0.72384000 0.10313100 0.25000000 1
O O9 1 0.10313100 0.37929100 0.75000000 1
O O10 1 0.37929100 0.27616000 0.25000000 1
O O11 1 0.62070900 0.72384000 0.75000000 1
F F12 1 0.33333300 0.66666700 0.45208500 1
F F13 1 0.66666700 0.33333300 0.95208500 1
F F14 1 0.33333300 0.66666700 0.04791500 1
F F15 1 0.66666700 0.33333300 0.54791500 1
|
# generated using pymatgen
data_BaZnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92015369
_cell_length_b 4.92015369
_cell_length_c 10.13364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnCO3F2
_chemical_formula_sum 'Ba2 Zn2 C2 O6 F4'
_cell_volume 212.44847250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.75000000 1.0
Zn Zn3 1 0.33333333 0.66666667 0.25000000 1.0
C C4 1 0.33333333 0.66666667 0.75000000 1.0
C C5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.89686900 0.62070900 0.25000000 1.0
O O7 1 0.27616000 0.89686900 0.75000000 1.0
O O8 1 0.72384000 0.10313100 0.25000000 1.0
O O9 1 0.10313100 0.37929100 0.75000000 1.0
O O10 1 0.37929100 0.27616000 0.25000000 1.0
O O11 1 0.62070900 0.72384000 0.75000000 1.0
F F12 1 0.33333333 0.66666667 0.45208500 1.0
F F13 1 0.66666667 0.33333333 0.95208500 1.0
F F14 1 0.33333333 0.66666667 0.04791500 1.0
F F15 1 0.66666667 0.33333333 0.54791500 1.0
|
[
[
0,
0,
5.066822
],
[
0,
0,
0
],
[
8.311898206222141e-16,
2.8406519982666625,
2.5334110000000005
],
[
2.4600769985701185,
1.4203259991333312,
7.600233000000001
],
[
2.4600769985701185,
1.4203259991333312,
2.533411000000001
],
[
8.311898206222141e-16,
2.8406519982666625,
7.600233000000001
],
[
-1.2732817327659236,
3.084266313638011,
7.600233
],
[
2.0344123355845305,
2.644827391788153,
2.5334110000000014
],
[
0.4256646629855896,
1.6161506056118409,
7.600233000000001
],
[
3.7333587313360437,
1.1767116837619822,
2.5334110000000014
],
[
0.8476170697803375,
3.8215390755501355,
7.600233000000001
],
[
1.6124599287897827,
0.4394389218498591,
2.5334110000000005
],
[
2.4600769985701185,
1.4203259991333312,
5.552375552260001
],
[
8.311898206222141e-16,
2.8406519982666625,
0.4855535522600011
],
[
2.4600769985701185,
1.4203259991333312,
9.648090447740001
],
[
8.311898206222141e-16,
2.8406519982666625,
4.58126844774
]
] |
[
[
4.920153997140236,
0,
1.3937661926608097e-15
],
[
-2.4600769985701163,
4.260977997399994,
3.0127252338857697e-16
],
[
0,
0,
10.133644
]
] |
[
56,
56,
30,
30,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.710567
| 4.7789
| 0
| 176
| 176
|
[
"Ba",
"C",
"F",
"O",
"Zn"
] |
mp-1147773
|
mp-1147773
|
K2ZnS2
|
# generated using pymatgen
data_K2ZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83797577
_cell_length_b 7.83797577
_cell_length_c 7.83797577
_cell_angle_alpha 133.01502583
_cell_angle_beta 128.62231488
_cell_angle_gamma 72.15915019
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnS2
_chemical_formula_sum 'K4 Zn2 S4'
_cell_volume 268.98736734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80919300 0.64588700 0.16330600 1
K K1 1 0.19080700 0.35411300 0.83669400 1
K K2 1 0.48258100 0.14588700 0.33669400 1
K K3 1 0.51741900 0.85411300 0.66330600 1
Zn Zn4 1 0.00000000 0.75000000 0.75000000 1
Zn Zn5 1 0.00000000 0.25000000 0.25000000 1
S S6 1 0.70998800 0.39809400 0.31189400 1
S S7 1 0.29001200 0.60190600 0.68810600 1
S S8 1 0.08620000 0.89809400 0.18810600 1
S S9 1 0.91380000 0.10190600 0.81189400 1
|
# generated using pymatgen
data_K2ZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24888600
_cell_length_b 6.79526800
_cell_length_c 12.66930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnS2
_chemical_formula_sum 'K8 Zn4 S8'
_cell_volume 537.97473488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.16330600 0.64588700 1.0
K K1 1 0.50000000 0.33669400 0.85411300 1.0
K K2 1 0.50000000 0.83669400 0.64588700 1.0
K K3 1 0.00000000 0.66330600 0.85411300 1.0
K K4 1 0.50000000 0.66330600 0.14588700 1.0
K K5 1 0.00000000 0.83669400 0.35411300 1.0
K K6 1 0.00000000 0.33669400 0.14588700 1.0
K K7 1 0.50000000 0.16330600 0.35411300 1.0
Zn Zn8 1 0.75000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.25000000 0.00000000 0.00000000 1.0
Zn Zn10 1 0.25000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.75000000 0.50000000 0.50000000 1.0
S S12 1 0.50000000 0.81189400 0.89809400 1.0
S S13 1 0.00000000 0.68810600 0.60190600 1.0
S S14 1 0.00000000 0.18810600 0.89809400 1.0
S S15 1 0.50000000 0.31189400 0.60190600 1.0
S S16 1 0.00000000 0.31189400 0.39809400 1.0
S S17 1 0.50000000 0.18810600 0.10190600 1.0
S S18 1 0.50000000 0.68810600 0.39809400 1.0
S S19 1 0.00000000 0.81189400 0.10190600 1.0
|
[
[
1.7850991160105298,
1.1426076474787998,
4.106919480742455
],
[
2.665491130473919,
4.845682339150625,
-1.7055670149352478
],
[
4.232389882154365,
3.098455016591811,
1.8993459848499585
],
[
0.21820036433008416,
2.8898349700376147,
0.5020064809572473
],
[
4.298197905387298,
4.189381954150275e-16,
-1.868239520310572
],
[
1.4327326351290994,
5.329293038500843e-17,
-0.6227465067701906
],
[
3.07816742856727,
1.7366759556023732,
-0.7561360759906477
],
[
1.372422817917179,
4.251614031027053,
3.1574885417978544
],
[
-0.5859587530245307,
5.472099389781969,
-1.3480962482654255
],
[
5.03654899950898,
0.5161905968474562,
3.7494487140726322
]
] |
[
[
5.730930540516398,
0,
-2.490986027080763
],
[
-1.28034029403195,
5.988289986629425,
-2.9456372771120303
],
[
0,
0,
7.83797577
]
] |
[
19,
19,
19,
19,
30,
30,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.263975
| 2.8333
| 0
| 72
| 72
|
[
"K",
"S",
"Zn"
] |
mp-978906
|
mp-978906
|
Sm3Dy
|
# generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23367401
_cell_length_b 6.23367401
_cell_length_c 6.23367401
_cell_angle_alpha 131.74324433
_cell_angle_beta 131.74324433
_cell_angle_gamma 70.63484808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Dy
_chemical_formula_sum 'Sm3 Dy1'
_cell_volume 132.11335898
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50000000 1
Sm Sm1 1 0.25000000 0.75000000 0.50000000 1
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09643400
_cell_length_b 5.09643400
_cell_length_c 10.17288000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Dy
_chemical_formula_sum 'Sm6 Dy2'
_cell_volume 264.22671828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.75000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.25000000 1.0
Sm Sm4 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.255086259720941,
1.1391492880472553,
1.033503846085054
],
[
0.46292305397991895,
3.4174478641417663,
1.0335038459291934
],
[
1.8590046568504301,
2.278298576094511,
-2.0833331589928763
],
[
0,
0,
0
]
] |
[
[
4.6511678625914525,
0,
-2.083333158837015
],
[
-0.9331585488905924,
4.556597152189022,
-2.083333159148738
],
[
0,
0,
6.2336740100000005
]
] |
[
62,
62,
62,
66
] |
[
1,
1,
1
] | 0.016517
| 0
| 0.016517
| 139
| 139
|
[
"Dy",
"Sm"
] |
mp-1096836
|
mp-1096836
|
Ba3SnS4
|
# generated using pymatgen
data_Ba3SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33257700
_cell_length_b 6.33257700
_cell_length_c 6.33257700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SnS4
_chemical_formula_sum 'Ba3 Sn1 S4'
_cell_volume 253.94603579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
S S6 1 0.50000000 0.00000000 0.50000000 1
S S7 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba3SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33257700
_cell_length_b 6.33257700
_cell_length_c 6.33257700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SnS4
_chemical_formula_sum 'Ba3 Sn1 S4'
_cell_volume 253.94603579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.50000000 0.00000000 0.50000000 1.0
S S7 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
3.1662885
],
[
-1.9387925383510371e-16,
3.1662885,
1.9387925383510371e-16
],
[
3.1662885,
0,
1.9387925383510371e-16
],
[
3.1662885,
3.1662885,
3.1662885000000003
],
[
0,
0,
0
],
[
3.1662885,
3.1662885,
3.8775850767020743e-16
],
[
3.1662885,
0,
3.1662885
],
[
-1.9387925383510371e-16,
3.1662885,
3.1662885
]
] |
[
[
6.332577,
0,
3.8775850767020743e-16
],
[
-3.8775850767020743e-16,
6.332577,
3.8775850767020743e-16
],
[
0,
0,
6.332577
]
] |
[
56,
56,
56,
50,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.881264
| 2.3073
| 0.055717
| 221
| 221
|
[
"Ba",
"S",
"Sn"
] |
mp-1078776
|
mp-1078776
|
InBiS3
|
# generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93575700
_cell_length_b 6.67033000
_cell_length_c 9.94385815
_cell_angle_alpha 88.66672546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiS3
_chemical_formula_sum 'In2 Bi2 S6'
_cell_volume 260.98342278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.25000000 0.75442400 0.99709400 1
In In1 1 0.75000000 0.24557600 0.00290600 1
Bi Bi2 1 0.25000000 0.39582700 0.34910200 1
Bi Bi3 1 0.75000000 0.60417300 0.65089800 1
S S4 1 0.75000000 0.25124100 0.51113600 1
S S5 1 0.25000000 0.74875900 0.48886400 1
S S6 1 0.25000000 0.42781400 0.85087200 1
S S7 1 0.75000000 0.57218600 0.14912800 1
S S8 1 0.25000000 0.08207900 0.14341200 1
S S9 1 0.75000000 0.91792100 0.85658800 1
|
# generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67033000
_cell_length_b 3.93575700
_cell_length_c 9.94385815
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.33327454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiS3
_chemical_formula_sum 'In2 Bi2 S6'
_cell_volume 260.98342278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75442400 0.25000000 0.00290600 1.0
In In1 1 0.24557600 0.75000000 0.99709400 1.0
Bi Bi2 1 0.39582700 0.25000000 0.65089800 1.0
Bi Bi3 1 0.60417300 0.75000000 0.34910200 1.0
S S4 1 0.25124100 0.75000000 0.48886400 1.0
S S5 1 0.74875900 0.25000000 0.51113600 1.0
S S6 1 0.42781400 0.25000000 0.14912800 1.0
S S7 1 0.57218600 0.75000000 0.85087200 1.0
S S8 1 0.08207900 0.25000000 0.85658800 1.0
S S9 1 0.91792100 0.75000000 0.14341200 1.0
|
[
[
2.95181775,
1.6376294764890136,
9.876846730403056
],
[
0.9839392500000002,
5.0308946320924965,
-0.08819335535274105
],
[
2.9518177499999996,
4.028942216254017,
3.3776502333856246
],
[
0.9839392500000004,
2.6395818923274934,
6.4110031416646915
],
[
0.9839392500000002,
4.993117443017383,
4.96645290727185
],
[
2.95181775,
1.6754066655641273,
4.822200467778467
],
[
2.9518177499999996,
3.81563613559282,
8.372144472447438
],
[
0.9839392500000003,
2.85288797298869,
1.4165089026028757
],
[
2.9518177499999996,
6.121178318273248,
1.2836028627812106
],
[
0.9839392500000005,
0.5473457903082618,
8.505050512269106
]
] |
[
[
3.935757,
0,
2.409956106135895e-16
],
[
-4.0832933523056515e-16,
6.66852410858151,
-0.15520477494968493
],
[
0,
0,
9.94385815
]
] |
[
49,
49,
83,
83,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.73661
| 1.4018
| 0.003336
| 11
| 11
|
[
"Bi",
"In",
"S"
] |
mp-1226822
|
mp-1226822
|
Ce2Y(AlPd)3
|
# generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19942288
_cell_length_b 7.19942288
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.60981178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Y(AlPd)3
_chemical_formula_sum 'Ce2 Y1 Al3 Pd3'
_cell_volume 185.42472048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57781200 0.00019500 0.50000000 1
Ce Ce1 1 0.00019500 0.57781200 0.50000000 1
Y Y2 1 0.41904800 0.41904800 0.50000000 1
Al Al3 1 0.76659200 0.76659200 0.00000000 1
Al Al4 1 0.23214200 0.00125000 0.00000000 1
Al Al5 1 0.00125000 0.23214200 0.00000000 1
Pd Pd6 1 0.66895400 0.33337300 0.00000000 1
Pd Pd7 1 0.33337300 0.66895400 0.00000000 1
Pd Pd8 1 0.00073400 0.00073400 0.50000000 1
|
# generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13296200
_cell_length_b 12.50790200
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Y(AlPd)3
_chemical_formula_sum 'Ce4 Y2 Al6 Pd6'
_cell_volume 370.84944075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21099650 0.21119150 0.50000000 1.0
Ce Ce1 1 0.71099650 0.28880850 0.50000000 1.0
Ce Ce2 1 0.71099650 0.71119150 0.50000000 1.0
Ce Ce3 1 0.21099650 0.78880850 0.50000000 1.0
Y Y4 1 0.58095200 0.00000000 0.50000000 1.0
Y Y5 1 0.08095200 0.50000000 0.50000000 1.0
Al Al6 1 0.23340800 0.00000000 0.00000000 1.0
Al Al7 1 0.38330400 0.38455400 0.00000000 1.0
Al Al8 1 0.88330400 0.11544600 0.00000000 1.0
Al Al9 1 0.73340800 0.50000000 0.00000000 1.0
Al Al10 1 0.88330400 0.88455400 0.00000000 1.0
Al Al11 1 0.38330400 0.61544600 0.00000000 1.0
Pd Pd12 1 0.99883650 0.33220950 0.00000000 1.0
Pd Pd13 1 0.49883650 0.16779050 0.00000000 1.0
Pd Pd14 1 0.99926600 0.00000000 0.50000000 1.0
Pd Pd15 1 0.49883650 0.83220950 0.00000000 1.0
Pd Pd16 1 0.99883650 0.66779050 0.00000000 1.0
Pd Pd17 1 0.49926600 0.50000000 0.50000000 1.0
|
[
[
2.0783240000000007,
2.615968953459429,
1.549088335792724
],
[
2.078324000000002,
6.195009899650169,
0.6256407676631267
],
[
2.078324000000001,
3.599705333761648,
-2.052827193151356
],
[
4.156648000000001,
1.4462468888008624,
-0.8247605473413827
],
[
1.8215624209091594e-15,
4.7578156855842675,
2.8238634744716014
],
[
4.156648000000002,
6.188472889489057,
-1.8668512274304885
],
[
7.85328736813699e-16,
2.051233237720944,
3.6136633333900163
],
[
4.1566480000000015,
4.130566324807431,
0.060424812805999706
],
[
2.078324000000002,
6.191670138060747,
-3.530963690617441
]
] |
[
[
4.156648,
0,
2.5452128341911235e-16
],
[
2.372264690749018e-15,
6.196218162191796,
-3.533557321691563
],
[
0,
0,
7.19942288
]
] |
[
58,
58,
39,
13,
13,
13,
46,
46,
46
] |
[
1,
1,
1
] | -0.812253
| 0
| 0.003998
| 38
| 38
|
[
"Al",
"Ce",
"Pd",
"Y"
] |
mp-1186878
|
mp-1186878
|
Ta2Mo2O11
|
# generated using pymatgen
data_Ta2Mo2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26896244
_cell_length_b 9.26896244
_cell_length_c 9.26896243
_cell_angle_alpha 35.88717648
_cell_angle_beta 35.88717648
_cell_angle_gamma 35.88717348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Mo2O11
_chemical_formula_sum 'Ta2 Mo2 O11'
_cell_volume 244.69829944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37187700 0.37187700 0.37187700 1
Ta Ta1 1 0.62812300 0.62812300 0.62812300 1
Mo Mo2 1 0.11284500 0.11284500 0.11284500 1
Mo Mo3 1 0.88715500 0.88715500 0.88715500 1
O O4 1 0.73880900 0.25605100 0.73880900 1
O O5 1 0.25605100 0.73880900 0.73880900 1
O O6 1 0.73880900 0.73880900 0.25605100 1
O O7 1 0.74394900 0.26119100 0.26119100 1
O O8 1 0.26119100 0.74394900 0.26119100 1
O O9 1 0.26119100 0.26119100 0.74394900 1
O O10 1 0.17945500 0.17945500 0.17945500 1
O O11 1 0.82054500 0.82054500 0.82054500 1
O O12 1 0.50000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.50000000 1
O O14 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ta2Mo2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71117223
_cell_length_b 5.71117223
_cell_length_c 25.98789169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Mo2O11
_chemical_formula_sum 'Ta6 Mo6 O33'
_cell_volume 734.09487905
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66666667 0.33333333 0.70521033 1.0
Ta Ta1 1 0.66666667 0.33333333 0.96145633 1.0
Ta Ta2 1 0.33333333 0.66666667 0.03854367 1.0
Ta Ta3 1 0.33333333 0.66666667 0.29478967 1.0
Ta Ta4 1 0.00000000 0.00000000 0.37187700 1.0
Ta Ta5 1 0.00000000 0.00000000 0.62812300 1.0
Mo Mo6 1 0.33333333 0.66666667 0.77951167 1.0
Mo Mo7 1 0.00000000 0.00000000 0.88715500 1.0
Mo Mo8 1 0.00000000 0.00000000 0.11284500 1.0
Mo Mo9 1 0.66666667 0.33333333 0.22048833 1.0
Mo Mo10 1 0.66666667 0.33333333 0.44617833 1.0
Mo Mo11 1 0.33333333 0.66666667 0.55382167 1.0
O O12 1 0.82758600 0.17241400 0.91122300 1.0
O O13 1 0.34482800 0.17241400 0.91122300 1.0
O O14 1 0.82758600 0.65517200 0.91122300 1.0
O O15 1 0.98850533 0.49425267 0.75544367 1.0
O O16 1 0.50574733 0.49425267 0.75544367 1.0
O O17 1 0.50574733 0.01149467 0.75544367 1.0
O O18 1 0.33333333 0.66666667 0.84612167 1.0
O O19 1 0.00000000 0.00000000 0.82054500 1.0
O O20 1 0.50000000 0.00000000 0.00000000 1.0
O O21 1 0.50000000 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.50000000 0.00000000 1.0
O O23 1 0.49425267 0.50574733 0.24455633 1.0
O O24 1 0.01149467 0.50574733 0.24455633 1.0
O O25 1 0.49425267 0.98850533 0.24455633 1.0
O O26 1 0.65517200 0.82758600 0.08877700 1.0
O O27 1 0.17241400 0.82758600 0.08877700 1.0
O O28 1 0.17241400 0.34482800 0.08877700 1.0
O O29 1 0.00000000 0.00000000 0.17945500 1.0
O O30 1 0.66666667 0.33333333 0.15387833 1.0
O O31 1 0.16666667 0.33333333 0.33333333 1.0
O O32 1 0.16666667 0.83333333 0.33333333 1.0
O O33 1 0.66666667 0.83333333 0.33333333 1.0
O O34 1 0.16091933 0.83908067 0.57788967 1.0
O O35 1 0.67816133 0.83908067 0.57788967 1.0
O O36 1 0.16091933 0.32183867 0.57788967 1.0
O O37 1 0.32183867 0.16091933 0.42211033 1.0
O O38 1 0.83908067 0.16091933 0.42211033 1.0
O O39 1 0.83908067 0.67816133 0.42211033 1.0
O O40 1 0.66666667 0.33333333 0.51278833 1.0
O O41 1 0.33333333 0.66666667 0.48721167 1.0
O O42 1 0.83333333 0.66666667 0.66666667 1.0
O O43 1 0.83333333 0.16666667 0.66666667 1.0
O O44 1 0.33333333 0.16666667 0.66666667 1.0
|
[
[
2.9248809385299985,
1.8068780695881663,
9.505818675766074
],
[
4.940302814511998,
3.0519275827865875,
3.282145038285921
],
[
0.887546660612024,
0.5482919238422291,
6.528195933658798
],
[
6.977637092429973,
4.310513728532526,
6.259767780393198
],
[
3.187859542177668,
3.5897293452253396,
4.219068841670314
],
[
4.636897166373693,
1.244102046096208,
4.219068841670314
],
[
5.810868543401204,
3.5897293452253396,
5.068481852613499
],
[
3.2282865866683035,
3.6147036062785456,
8.568894872381682
],
[
4.677324210864329,
1.2690763071494142,
8.568894872381682
],
[
2.054315209640792,
1.2690763071494147,
7.719481861438495
],
[
1.4114465504021514,
0.8719369683469116,
4.910379846802601
],
[
6.453737202639845,
3.9868686840278413,
7.877583867249394
],
[
3.932591876520998,
2.429402826187377,
1.7595006420259984
],
[
1.2159004895076948,
2.429402826187377,
0.8797503210129992
],
[
2.716691387013303,
3.593373769827767e-18,
0.8797503210129992
]
] |
[
[
5.433382774026606,
0,
1.7595006420259984
],
[
2.4318009790153896,
4.858805652374754,
1.7595006420259984
],
[
0,
0,
9.26896243
]
] |
[
73,
73,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.610431
| 2.631
| 0
| 166
| 166
|
[
"Mo",
"O",
"Ta"
] |
mp-33816
|
mp-33816
|
Rb6Fe2O5
|
# generated using pymatgen
data_Rb6Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05061196
_cell_length_b 7.05061196
_cell_length_c 7.10451798
_cell_angle_alpha 87.80900930
_cell_angle_beta 87.80900930
_cell_angle_gamma 117.65020189
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb6Fe2O5
_chemical_formula_sum 'Rb6 Fe2 O5'
_cell_volume 311.98588496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20957000 0.78858200 0.00371600 1
Rb Rb1 1 0.24277300 0.75562500 0.49770900 1
Rb Rb2 1 0.36089500 0.36089500 0.82502100 1
Rb Rb3 1 0.64800100 0.64800100 0.18040500 1
Rb Rb4 1 0.75562500 0.24277300 0.49770900 1
Rb Rb5 1 0.78858200 0.20957000 0.00371600 1
Fe Fe6 1 0.18812500 0.18812500 0.30596200 1
Fe Fe7 1 0.79465000 0.79465000 0.67118400 1
O O8 1 0.16483600 0.43769100 0.22853500 1
O O9 1 0.56834600 0.84065700 0.77882700 1
O O10 1 0.43769100 0.16483600 0.22853500 1
O O11 1 0.94175000 0.94175000 0.43085500 1
O O12 1 0.84065700 0.56834600 0.77882700 1
|
# generated using pymatgen
data_Rb6Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29953000
_cell_length_b 12.06488200
_cell_length_c 7.10451798
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.23537814
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb6Fe2O5
_chemical_formula_sum 'Rb12 Fe4 O10'
_cell_volume 623.97177069
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50092400 0.28950600 0.00371600 1.0
Rb Rb1 1 0.50080100 0.25642600 0.49770900 1.0
Rb Rb2 1 0.63910500 0.00000000 0.82502100 1.0
Rb Rb3 1 0.35199900 0.00000000 0.18040500 1.0
Rb Rb4 1 0.50080100 0.74357400 0.49770900 1.0
Rb Rb5 1 0.50092400 0.71049400 0.00371600 1.0
Rb Rb6 1 0.00092400 0.78950600 0.00371600 1.0
Rb Rb7 1 0.00080100 0.75642600 0.49770900 1.0
Rb Rb8 1 0.13910500 0.50000000 0.82502100 1.0
Rb Rb9 1 0.85199900 0.50000000 0.18040500 1.0
Rb Rb10 1 0.00080100 0.24357400 0.49770900 1.0
Rb Rb11 1 0.00092400 0.21049400 0.00371600 1.0
Fe Fe12 1 0.81187500 0.00000000 0.30596200 1.0
Fe Fe13 1 0.20535000 0.00000000 0.67118400 1.0
Fe Fe14 1 0.31187500 0.50000000 0.30596200 1.0
Fe Fe15 1 0.70535000 0.50000000 0.67118400 1.0
O O16 1 0.69873650 0.13642750 0.22853500 1.0
O O17 1 0.29549850 0.13615550 0.77882700 1.0
O O18 1 0.69873650 0.86357250 0.22853500 1.0
O O19 1 0.05825000 0.00000000 0.43085500 1.0
O O20 1 0.29549850 0.86384450 0.77882700 1.0
O O21 1 0.19873650 0.63642750 0.22853500 1.0
O O22 1 0.79549850 0.63615550 0.77882700 1.0
O O23 1 0.19873650 0.36357250 0.22853500 1.0
O O24 1 0.55825000 0.50000000 0.43085500 1.0
O O25 1 0.79549850 0.36384450 0.77882700 1.0
|
[
[
4.8744962234546145,
1.317750187868113,
-0.2436474467833077
],
[
4.532312026922256,
1.5231683307961958,
3.266001012938936
],
[
2.4035187178238857,
3.9834864288634386,
5.516835396450954
],
[
1.3237827667680422,
2.1939794548211973,
1.0919281110344043
],
[
-0.7655301134497606,
4.719730682859584,
3.266001012938936
],
[
-1.1067891637157221,
4.926682122603528,
-0.2436474467833077
],
[
3.0532647358935816,
5.060346960880456,
1.7360311922586609
],
[
0.772271487009388,
1.2799288664102249,
4.657734730920697
],
[
4.037095926810278,
3.504823574104053,
1.2469425778388261
],
[
2.517805919922811,
0.993171197274918,
5.373887356185962
],
[
1.2184606924518149,
5.205505292362452,
1.2469425778388261
],
[
0.21906410576234217,
0.36306723383684203,
3.029614553321529
],
[
-0.2952097085369479,
2.690462210379544,
5.373887356185962
]
] |
[
[
7.0454575412498155,
0,
-0.26954970773708953
],
[
-3.2847003607804304,
6.2329138856110315,
-0.26954970773708953
],
[
0,
0,
7.10451798
]
] |
[
37,
37,
37,
37,
37,
37,
26,
26,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.423416
| 1.5102
| 0.001095
| 8
| 8
|
[
"Fe",
"O",
"Rb"
] |
mp-550925
|
mp-550925
|
NaScAs2O7
|
# generated using pymatgen
data_NaScAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67465218
_cell_length_b 5.67465218
_cell_length_c 4.89163958
_cell_angle_alpha 82.54420814
_cell_angle_beta 82.54420814
_cell_angle_gamma 102.88497724
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaScAs2O7
_chemical_formula_sum 'Na1 Sc1 As2 O7'
_cell_volume 150.18823014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24585800 0.75414200 0.50000000 1
Sc Sc1 1 0.63165300 0.36834700 0.50000000 1
As As2 1 0.17643500 0.25144300 0.08604800 1
As As3 1 0.74855700 0.82356500 0.91395200 1
O O4 1 0.95981000 0.37371100 0.24611400 1
O O5 1 0.32890500 0.42538900 0.77823900 1
O O6 1 0.36185900 0.16238200 0.30553800 1
O O7 1 0.62628900 0.04019000 0.75388600 1
O O8 1 0.04158100 0.95841900 0.00000000 1
O O9 1 0.83761800 0.63814100 0.69446200 1
O O10 1 0.57461100 0.67109500 0.22176100 1
|
# generated using pymatgen
data_NaScAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07402000
_cell_length_b 8.87496200
_cell_length_c 4.89163958
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.01596205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaScAs2O7
_chemical_formula_sum 'Na2 Sc2 As4 O14'
_cell_volume 300.37646019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25414200 0.50000000 1.0
Na Na1 1 0.00000000 0.75414200 0.50000000 1.0
Sc Sc2 1 0.50000000 0.86834700 0.50000000 1.0
Sc Sc3 1 0.00000000 0.36834700 0.50000000 1.0
As As4 1 0.78606100 0.03750400 0.08604800 1.0
As As5 1 0.21393900 0.03750400 0.91395200 1.0
As As6 1 0.28606100 0.53750400 0.08604800 1.0
As As7 1 0.71393900 0.53750400 0.91395200 1.0
O O8 1 0.33323950 0.70695050 0.24611400 1.0
O O9 1 0.62285300 0.04824200 0.77823900 1.0
O O10 1 0.73787950 0.90026150 0.30553800 1.0
O O11 1 0.66676050 0.70695050 0.75388600 1.0
O O12 1 0.50000000 0.45841900 0.00000000 1.0
O O13 1 0.26212050 0.90026150 0.69446200 1.0
O O14 1 0.37714700 0.04824200 0.22176100 1.0
O O15 1 0.83323950 0.20695050 0.24611400 1.0
O O16 1 0.12285300 0.54824200 0.77823900 1.0
O O17 1 0.23787950 0.40026150 0.30553800 1.0
O O18 1 0.16676050 0.20695050 0.75388600 1.0
O O19 1 0.00000000 0.95841900 0.00000000 1.0
O O20 1 0.76212050 0.40026150 0.69446200 1.0
O O21 1 0.87714700 0.54824200 0.22176100 1.0
|
[
[
1.7402064469237253,
4.115122612493618,
0.12348253316238562
],
[
2.0905971555886986,
2.0099571021693348,
2.800926287707271
],
[
4.204556896377095,
1.3720476714640386,
0.10290078515652144
],
[
-0.3306296109809603,
4.493942724789638,
3.1510294315569016
],
[
3.3171441355800177,
2.03922681224173,
4.495162583809812
],
[
0.6892522349186149,
2.321217878073423,
1.1873655962713712
],
[
3.220856371756907,
0.8860689897419035,
1.4071369001624043
],
[
1.1572205588892643,
0.21930455775718433,
3.346895546007476
],
[
3.979816947865946,
5.229799824361355,
-1.6115863086030446
],
[
0.9023665075891375,
3.4821405770521863,
3.7517380384013603
],
[
3.1651698965504638,
3.661960492362718,
1.9175197078003476
]
] |
[
[
4.850282123951627,
0,
-0.6347449083670269
],
[
-0.9082303001982228,
5.456694644368857,
-1.265416391507887
],
[
0,
0,
5.67465218
]
] |
[
11,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.3617
| 3.46
| 0
| 5
| 5
|
[
"As",
"Na",
"O",
"Sc"
] |
mp-568263
|
mp-568263
|
GaSe
|
# generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81260047
_cell_length_b 3.81260047
_cell_length_c 35.10467100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000820
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSe
_chemical_formula_sum 'Ga8 Se8'
_cell_volume 441.91434324
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333300 0.66666700 0.21644900 1
Ga Ga1 1 0.00000000 0.00000000 0.53549700 1
Ga Ga2 1 0.66666700 0.33333300 0.71644900 1
Ga Ga3 1 0.00000000 0.00000000 0.03549700 1
Ga Ga4 1 0.33333300 0.66666700 0.28665700 1
Ga Ga5 1 0.66666700 0.33333300 0.78665700 1
Ga Ga6 1 0.00000000 0.00000000 0.96515200 1
Ga Ga7 1 0.00000000 0.00000000 0.46515200 1
Se Se8 1 0.00000000 0.00000000 0.68306700 1
Se Se9 1 0.66666700 0.33333300 0.93169800 1
Se Se10 1 0.66666700 0.33333300 0.06895200 1
Se Se11 1 0.00000000 0.00000000 0.32002900 1
Se Se12 1 0.00000000 0.00000000 0.18306700 1
Se Se13 1 0.33333300 0.66666700 0.56895200 1
Se Se14 1 0.00000000 0.00000000 0.82002900 1
Se Se15 1 0.33333300 0.66666700 0.43169800 1
|
# generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81260047
_cell_length_b 3.81260047
_cell_length_c 35.10467100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSe
_chemical_formula_sum 'Ga8 Se8'
_cell_volume 441.91437918
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333333 0.66666667 0.21644900 1.0
Ga Ga1 1 0.00000000 0.00000000 0.53549700 1.0
Ga Ga2 1 0.66666667 0.33333333 0.71644900 1.0
Ga Ga3 1 0.00000000 0.00000000 0.03549700 1.0
Ga Ga4 1 0.33333333 0.66666667 0.28665700 1.0
Ga Ga5 1 0.66666667 0.33333333 0.78665700 1.0
Ga Ga6 1 0.00000000 0.00000000 0.96515200 1.0
Ga Ga7 1 0.00000000 0.00000000 0.46515200 1.0
Se Se8 1 0.00000000 0.00000000 0.68306700 1.0
Se Se9 1 0.66666667 0.33333333 0.93169800 1.0
Se Se10 1 0.66666667 0.33333333 0.06895200 1.0
Se Se11 1 0.00000000 0.00000000 0.32002900 1.0
Se Se12 1 0.00000000 0.00000000 0.18306700 1.0
Se Se13 1 0.33333333 0.66666667 0.56895200 1.0
Se Se14 1 0.00000000 0.00000000 0.82002900 1.0
Se Se15 1 0.33333333 0.66666667 0.43169800 1.0
|
[
[
1.9062999987275087,
1.1006029993041548,
27.506300066721003
],
[
0,
0,
16.306224993513002
],
[
-3.4675966273375122e-18,
2.20120599860831,
9.953964566721002
],
[
0,
0,
33.858560493513004
],
[
1.9062999987275087,
1.1006029993041548,
25.041671325153004
],
[
-3.4675966273375122e-18,
2.20120599860831,
7.489335825153
],
[
0,
0,
1.2233275750079997
],
[
0,
0,
18.775663075008
],
[
0,
0,
11.125828694043001
],
[
-3.4675966273375122e-18,
2.20120599860831,
2.397719238642
],
[
-3.4675966273375122e-18,
2.20120599860831,
32.68413372520801
],
[
0,
0,
23.870158244541003
],
[
0,
0,
28.678164194043003
],
[
1.9062999987275087,
1.1006029993041548,
15.131798225208001
],
[
0,
0,
6.317822744541
],
[
1.9062999987275087,
1.1006029993041548,
19.950054738642002
]
] |
[
[
3.812599997455017,
0,
1.0800216793376992e-15
],
[
-1.9062999987275095,
3.3018089979124654,
2.334544481006597e-16
],
[
0,
0,
35.104671
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.82713
| 1.218
| 0.000047
| 186
| 186
|
[
"Ga",
"Se"
] |
mp-1178391
|
mp-1178391
|
CsLiWO4
|
# generated using pymatgen
data_CsLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11692324
_cell_length_b 6.11692324
_cell_length_c 6.11692324
_cell_angle_alpha 121.29213103
_cell_angle_beta 121.29213103
_cell_angle_gamma 87.77616421
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiWO4
_chemical_formula_sum 'Cs1 Li1 W1 O4'
_cell_volume 158.54880517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
W W2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.62699600 0.42142100 0.28424600 1
O O4 1 0.13717400 0.34275000 0.71575400 1
O O5 1 0.57857900 0.86282600 0.20557500 1
O O6 1 0.65725000 0.37300400 0.79442500 1
|
# generated using pymatgen
data_CsLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99707000
_cell_length_b 5.99707000
_cell_length_c 8.81687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiWO4
_chemical_formula_sum 'Cs2 Li2 W2 O8'
_cell_volume 317.09761072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.25000000 1.0
Li Li3 1 0.50000000 0.00000000 0.75000000 1.0
W W4 1 0.50000000 0.50000000 0.00000000 1.0
W W5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.03933550 0.24491050 0.38208550 1.0
O O7 1 0.96066450 0.75508950 0.38208550 1.0
O O8 1 0.74491050 0.46066450 0.11791450 1.0
O O9 1 0.25508950 0.53933550 0.11791450 1.0
O O10 1 0.53933550 0.74491050 0.88208550 1.0
O O11 1 0.46066450 0.25508950 0.88208550 1.0
O O12 1 0.24491050 0.96066450 0.61791450 1.0
O O13 1 0.75508950 0.03933550 0.61791450 1.0
|
[
[
0,
0,
0
],
[
3.5069791657015257,
1.2396797856166517,
0.11867905251538124
],
[
1.7868628598820353,
2.479359571233304,
-2.9397825674210907
],
[
2.710675469847098,
1.69960098608043,
1.8235329635715927
],
[
0.020258513425011813,
2.089703421018278,
3.0322243288808988
],
[
2.4075741399328106,
1.849622075016614,
-1.3548931071911825
],
[
2.0089397425975015,
4.27850684409875,
-3.0261420953805347
]
] |
[
[
5.227095471521016,
0,
-2.9397825675481464
],
[
-1.6533697517569457,
4.958719142466608,
-2.9397825672940345
],
[
0,
0,
6.11692324
]
] |
[
55,
3,
74,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.32324
| 4.4251
| 0
| 82
| 82
|
[
"Cs",
"Li",
"O",
"W"
] |
mp-1651775
|
mp-1651775
|
La2VFeO6
|
# generated using pymatgen
data_La2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67931770
_cell_length_b 7.91052372
_cell_length_c 5.61022326
_cell_angle_alpha 89.69830718
_cell_angle_beta 89.54266822
_cell_angle_gamma 90.05762925
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2VFeO6
_chemical_formula_sum 'La4 V2 Fe2 O12'
_cell_volume 252.03534598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54294600 0.25121800 0.50972600 1
La La1 1 0.04146200 0.24844800 0.98862100 1
La La2 1 0.45704700 0.74878100 0.49025900 1
La La3 1 0.95854100 0.75156100 0.01136500 1
V V4 1 0.49998800 0.50001200 0.99999800 1
V V5 1 0.00000300 0.99999900 0.50000200 1
Fe Fe6 1 0.99995800 0.49998800 0.50006100 1
Fe Fe7 1 0.50001300 0.00001500 0.00001600 1
O O8 1 0.97762700 0.24711600 0.41174400 1
O O9 1 0.47708300 0.25187200 0.08821700 1
O O10 1 0.02238300 0.75287700 0.58824500 1
O O11 1 0.52292500 0.74813000 0.91177200 1
O O12 1 0.78494500 0.04715700 0.79359700 1
O O13 1 0.30004300 0.45090100 0.72067500 1
O O14 1 0.21506500 0.95283900 0.20639500 1
O O15 1 0.69996400 0.54910000 0.27931200 1
O O16 1 0.22868500 0.54512600 0.19104200 1
O O17 1 0.71368200 0.95432700 0.28977300 1
O O18 1 0.77131200 0.45486300 0.80896300 1
O O19 1 0.28632700 0.04566900 0.71021600 1
|
# generated using pymatgen
data_La2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61022326
_cell_length_b 5.67931770
_cell_length_c 7.91052372
_cell_angle_alpha 90.05762925
_cell_angle_beta 90.30169282
_cell_angle_gamma 90.45733178
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2VFeO6
_chemical_formula_sum 'La4 V2 Fe2 O12'
_cell_volume 252.03534590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50972600 0.45705400 0.74878200 1.0
La La1 1 0.98862100 0.95853800 0.75155200 1.0
La La2 1 0.49027400 0.54294600 0.25121800 1.0
La La3 1 0.01137900 0.04146200 0.24844800 1.0
V V4 1 0.00000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.41174400 0.02237300 0.75288400 1.0
O O9 1 0.08821700 0.52291700 0.74812800 1.0
O O10 1 0.58825600 0.97762700 0.24711600 1.0
O O11 1 0.91178300 0.47708300 0.25187200 1.0
O O12 1 0.79359700 0.21505500 0.95284300 1.0
O O13 1 0.72067500 0.69995700 0.54909900 1.0
O O14 1 0.20640300 0.78494500 0.04715700 1.0
O O15 1 0.27932500 0.30004300 0.45090100 1.0
O O16 1 0.19104200 0.77131500 0.45487400 1.0
O O17 1 0.28977300 0.28631800 0.04567300 1.0
O O18 1 0.80895800 0.22868500 0.54512600 1.0
O O19 1 0.71022700 0.71368200 0.95432700 1.0
|
[
[
2.7712414564771946,
2.5956707577024236,
1.9753937829629853
],
[
0.1073192661826757,
5.4436654240999225,
1.9704931787210245
],
[
2.8843507288031276,
3.0835026603132327,
5.911293315230141
],
[
5.548266855329866,
0.23545120257909383,
5.91627299712627
],
[
0.022692879364656502,
2.839634981643974,
3.9582129813831943
],
[
2.8504236161304832,
5.679116626679016,
7.901457882972203
],
[
2.804732429393266,
0.00023852361389254466,
3.9403986359051593
],
[
5.632736248798733,
2.839493003302371,
-0.02656543754517461
],
[
3.30121663223585,
0.12705925746646315,
1.9375673005594365
],
[
5.138955962699849,
2.969715538219726,
1.9684918371416658
],
[
2.3543523413046272,
5.552017615276905,
5.949072355543776
],
[
0.5166131015650874,
2.70937269279097,
5.91821902509977
],
[
1.1677062330244654,
1.2213260901287262,
0.3681677562111489
],
[
1.5988054979491109,
3.9751493621084504,
3.5626100198441133
],
[
4.487845910079553,
4.4577507826146405,
7.518495720085262
],
[
4.056774831969027,
1.7039445480359092,
4.324092878504614
],
[
4.5733606401626155,
4.3804009821098715,
4.292741022085128
],
[
3.9974648209751966,
1.6260381924320595,
7.529881336727509
],
[
1.0821191607590663,
1.2987497193711295,
3.593867538834902
],
[
1.65810419792751,
4.053044359444971,
0.35678205665923596
]
] |
[
[
5.6101454861085625,
0,
-0.029540679422476884
],
[
0.045362229453862264,
5.679133664080008,
0.0057123712629158566
],
[
0,
0,
7.91052372
]
] |
[
57,
57,
57,
57,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.044803
| 0.1083
| 0.021312
| 2
| 2
|
[
"Fe",
"La",
"O",
"V"
] |
mp-1566976
|
mp-1566976
|
BaSr3(CoO3)4
|
# generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79441613
_cell_length_b 5.54183117
_cell_length_c 9.55395123
_cell_angle_alpha 89.98811056
_cell_angle_beta 90.60361055
_cell_angle_gamma 89.55942759
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3(CoO3)4
_chemical_formula_sum 'Ba1 Sr3 Co4 O12'
_cell_volume 253.82539972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25151200 0.50093800 0.16563000 1
Sr Sr1 1 0.24749600 0.99898900 0.66719200 1
Sr Sr2 1 0.75419300 0.00112100 0.33744100 1
Sr Sr3 1 0.74492700 0.49891800 0.83191800 1
Co Co4 1 0.99977300 0.99963000 0.99523100 1
Co Co5 1 0.49996700 0.49999900 0.50428200 1
Co Co6 1 0.49979900 0.99970500 0.99533100 1
Co Co7 1 0.00092700 0.50016200 0.50452300 1
O O8 1 0.74232400 0.50117500 0.35273600 1
O O9 1 0.74935300 0.99955700 0.84513900 1
O O10 1 0.24969600 0.00111700 0.14643800 1
O O11 1 0.26059200 0.49907400 0.65550400 1
O O12 1 0.75017700 0.77450800 0.07243100 1
O O13 1 0.74959200 0.22941800 0.07405300 1
O O14 1 0.75897300 0.26915500 0.57994300 1
O O15 1 0.75041200 0.72786200 0.58036100 1
O O16 1 0.24093900 0.73458100 0.43019800 1
O O17 1 0.24985200 0.26896500 0.42996700 1
O O18 1 0.24936700 0.22353800 0.91677700 1
O O19 1 0.25012900 0.77158800 0.91490400 1
|
# generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79441613
_cell_length_b 5.54183117
_cell_length_c 9.55395123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.60361055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3(CoO3)4
_chemical_formula_sum 'Ba1 Sr3 Co4 O12'
_cell_volume 253.83291433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74848800 0.50000000 0.83437000 1.0
Sr Sr1 1 0.75250400 0.00000000 0.33280800 1.0
Sr Sr2 1 0.24580700 0.00000000 0.66255900 1.0
Sr Sr3 1 0.25507300 0.50000000 0.16808200 1.0
Co Co4 1 0.00022700 0.00000000 0.00476900 1.0
Co Co5 1 0.50003300 0.50000000 0.49571800 1.0
Co Co6 1 0.50020100 0.00000000 0.00466900 1.0
Co Co7 1 0.99907300 0.50000000 0.49547700 1.0
O O8 1 0.25767600 0.50000000 0.64726400 1.0
O O9 1 0.25064700 0.00000000 0.15486100 1.0
O O10 1 0.75030400 0.00000000 0.85356200 1.0
O O11 1 0.73940800 0.50000000 0.34449600 1.0
O O12 1 0.24982300 0.22643000 0.92756900 1.0
O O13 1 0.24982300 0.77357000 0.92756900 1.0
O O14 1 0.24102700 0.73178300 0.42005700 1.0
O O15 1 0.24102700 0.26821700 0.42005700 1.0
O O16 1 0.75906100 0.26635700 0.56980200 1.0
O O17 1 0.75906100 0.73364300 0.56980200 1.0
O O18 1 0.75063300 0.77740000 0.08322300 1.0
O O19 1 0.75063300 0.22260000 0.08322300 1.0
|
[
[
1.2271400755801554,
2.7760316351823895,
1.5702935951373203
],
[
1.2291175046077687,
5.536064477438765,
6.362968073905475
],
[
3.6157622137079644,
0.006212208822328229,
3.1858032161066805
],
[
3.59255952741851,
2.764837467634572,
7.911052826358232
],
[
4.8356736655061585,
5.539616686051711,
9.45904126226408
],
[
2.4182306053188345,
2.7708280097727855,
4.793208192694007
],
[
2.438726472572429,
5.540032311084427,
9.485249529856576
],
[
0.02576489978770895,
2.7717313015105547,
4.820716493950844
],
[
3.580176565341056,
2.777345010285772,
3.333105436421449
],
[
3.6351194917029104,
5.5392121443532005,
8.03771779346247
],
[
1.1971277123982333,
0.00619004215391671,
1.3864510995271762
],
[
1.2705915003588277,
2.7657019677026216,
6.250065141965177
],
[
3.6294765649654925,
4.292065504517209,
0.655002824773341
],
[
3.603436090164195,
1.2713581834084726,
0.6699020358150969
],
[
3.65010390631695,
1.491567409075606,
5.502722303087479
],
[
3.628614781618611,
4.03356890083628,
5.507675761415087
],
[
1.1864111751148743,
4.070803362100529,
4.0987660732133575
],
[
1.2092933263167225,
1.4905144923260591,
4.095573479635598
],
[
1.2050317180010766,
1.2387731808435394,
8.746504734034254
],
[
1.232046935162379,
4.275883836576801,
8.729201945237225
]
] |
[
[
4.794150075816497,
0,
-0.050508198867632324
],
[
0.04262763398144413,
5.541667102879776,
0.001149984680771451
],
[
0,
0,
9.55395123
]
] |
[
56,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.027078
| 0.9631
| 0.005132
| 6
| 6
|
[
"Ba",
"Co",
"O",
"Sr"
] |
mp-11433
|
mp-11433
|
ErGaCo
|
# generated using pymatgen
data_ErGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08057500
_cell_length_b 6.67198000
_cell_length_c 7.62891500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaCo
_chemical_formula_sum 'Er4 Ga4 Co4'
_cell_volume 207.70113815
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.52656700 0.68442500 1
Er Er1 1 0.25000000 0.02656700 0.81557500 1
Er Er2 1 0.75000000 0.97343300 0.18442500 1
Er Er3 1 0.75000000 0.47343300 0.31557500 1
Ga Ga4 1 0.75000000 0.34730200 0.93633700 1
Ga Ga5 1 0.25000000 0.15269800 0.43633700 1
Ga Ga6 1 0.25000000 0.65269800 0.06366300 1
Ga Ga7 1 0.75000000 0.84730200 0.56366300 1
Co Co8 1 0.75000000 0.22888000 0.61933800 1
Co Co9 1 0.25000000 0.77112000 0.38066200 1
Co Co10 1 0.75000000 0.72888000 0.88066200 1
Co Co11 1 0.25000000 0.27112000 0.11933800 1
|
# generated using pymatgen
data_ErGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08057500
_cell_length_b 6.67198000
_cell_length_c 7.62891500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaCo
_chemical_formula_sum 'Er4 Ga4 Co4'
_cell_volume 207.70113815
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.52656700 0.31557500 1.0
Er Er1 1 0.25000000 0.02656700 0.18442500 1.0
Er Er2 1 0.75000000 0.97343300 0.81557500 1.0
Er Er3 1 0.75000000 0.47343300 0.68442500 1.0
Ga Ga4 1 0.75000000 0.34730200 0.06366300 1.0
Ga Ga5 1 0.25000000 0.15269800 0.56366300 1.0
Ga Ga6 1 0.25000000 0.65269800 0.93633700 1.0
Ga Ga7 1 0.75000000 0.84730200 0.43633700 1.0
Co Co8 1 0.75000000 0.22888000 0.38066200 1.0
Co Co9 1 0.25000000 0.77112000 0.61933800 1.0
Co Co10 1 0.75000000 0.72888000 0.11933800 1.0
Co Co11 1 0.25000000 0.27112000 0.88066200 1.0
|
[
[
1.0201437499999997,
3.5132444926599997,
5.221420148875
],
[
1.02014375,
0.17725449265999998,
6.221952351125
],
[
3.0604312499999993,
6.494725507339999,
1.4069626488750007
],
[
3.0604312499999997,
3.15873550734,
2.4074948511250005
],
[
3.0604312499999997,
2.3171919979599997,
7.143235384355
],
[
1.02014375,
1.01879800204,
3.328777884355
],
[
1.0201437499999997,
4.354788002039999,
0.48567961564500034
],
[
3.0604312499999993,
5.65318199796,
4.300137115645001
],
[
3.0604312499999997,
1.5270827824,
4.724876958270001
],
[
1.0201437499999997,
5.1448972176,
2.9040380417300002
],
[
3.0604312499999993,
4.8630727824,
6.71849554173
],
[
1.02014375,
1.8089072176,
0.9104194582700001
]
] |
[
[
4.080575,
0,
2.4986315562153553e-16
],
[
-4.0854094754875787e-16,
6.67198,
4.0854094754875787e-16
],
[
0,
0,
7.628915
]
] |
[
68,
68,
68,
68,
31,
31,
31,
31,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.499699
| 0
| 0
| 62
| 62
|
[
"Co",
"Er",
"Ga"
] |
mp-767304
|
mp-767304
|
LiMn2F6
|
# generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75630800
_cell_length_b 4.76293000
_cell_length_c 10.63825778
_cell_angle_alpha 65.07785319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F6
_chemical_formula_sum 'Li2 Mn4 F12'
_cell_volume 218.55717994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50039800 0.33019600 0.16596600 1
Mn Mn3 1 0.00039800 0.66980400 0.33403400 1
Mn Mn4 1 0.99960200 0.33019600 0.66596600 1
Mn Mn5 1 0.49960200 0.66980400 0.83403400 1
F F6 1 0.69625600 0.29704000 0.00471000 1
F F7 1 0.20013100 0.03731300 0.16675500 1
F F8 1 0.79700900 0.61824700 0.17718400 1
F F9 1 0.70013100 0.96268700 0.33324500 1
F F10 1 0.29700900 0.38175300 0.32281600 1
F F11 1 0.19625600 0.70296000 0.49529000 1
F F12 1 0.80374400 0.29704000 0.50471000 1
F F13 1 0.70299100 0.61824700 0.67718400 1
F F14 1 0.29986900 0.03731300 0.66675500 1
F F15 1 0.20299100 0.38175300 0.82281600 1
F F16 1 0.79986900 0.96268700 0.83324500 1
F F17 1 0.30374400 0.70296000 0.99529000 1
|
# generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76293000
_cell_length_b 4.75630800
_cell_length_c 10.63825778
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.92214681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F6
_chemical_formula_sum 'Li2 Mn4 F12'
_cell_volume 218.55717989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.33019600 0.49960200 0.83403400 1.0
Mn Mn3 1 0.66980400 0.99960200 0.66596600 1.0
Mn Mn4 1 0.33019600 0.00039800 0.33403400 1.0
Mn Mn5 1 0.66980400 0.50039800 0.16596600 1.0
F F6 1 0.29704000 0.30374400 0.99529000 1.0
F F7 1 0.03731300 0.79986900 0.83324500 1.0
F F8 1 0.61824700 0.20299100 0.82281600 1.0
F F9 1 0.96268700 0.29986900 0.66675500 1.0
F F10 1 0.38175300 0.70299100 0.67718400 1.0
F F11 1 0.70296000 0.80374400 0.50471000 1.0
F F12 1 0.29704000 0.19625600 0.49529000 1.0
F F13 1 0.61824700 0.29700900 0.32281600 1.0
F F14 1 0.03731300 0.70013100 0.33324500 1.0
F F15 1 0.38175300 0.79700900 0.17718400 1.0
F F16 1 0.96268700 0.20013100 0.16675500 1.0
F F17 1 0.70296000 0.69625600 0.00471000 1.0
|
[
[
0,
0,
0
],
[
2.378154,
2.3804618533019966,
4.756735594229162
],
[
2.380047010584,
2.3621894281160505,
1.5332696325383428
],
[
0.0018930105839999986,
0.018272425185946163,
3.223465961690819
],
[
4.7544149894159995,
4.742651281418047,
6.290005226767505
],
[
2.3762609894159996,
2.3987342784879426,
7.980201555919981
],
[
3.311607982848,
1.4366087284677553,
0.0037484898720478582
],
[
0.9518846763479999,
0.9715521789592637,
1.5812610969391006
],
[
3.7908202827719992,
3.786986304867721,
1.6001743460131344
],
[
3.330038676347999,
1.4089096743427334,
3.1754744972900615
],
[
1.4126662827719998,
3.3543992550382695,
3.0183308434705696
],
[
0.9334539828479997,
0.9438531248342418,
4.752987104357114
],
[
3.8228540171519994,
3.8170705817697517,
4.7604840841012095
],
[
3.343641717228,
1.4065244515657243,
6.495140344987755
],
[
1.4262693236519997,
3.3520140322612604,
6.3379966911682635
],
[
0.9654877172279999,
0.9739374017362723,
7.913296842445189
],
[
3.804423323651999,
3.7893715276447297,
7.932210091519224
],
[
1.4447000171519997,
3.3243149781362384,
9.509722698586277
]
] |
[
[
4.756308,
0,
2.9123986839794745e-16
],
[
-2.915224989138666e-16,
4.760923706603993,
-0.1382304047454587
],
[
0,
0,
9.651701593203782
]
] |
[
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.926267
| 0
| 0.020246
| 14
| 14
|
[
"F",
"Li",
"Mn"
] |
mp-1225229
|
mp-1225229
|
Gd(Fe5Si)2
|
# generated using pymatgen
data_Gd(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73236500
_cell_length_b 6.36076714
_cell_length_c 6.36076714
_cell_angle_alpha 98.36006737
_cell_angle_beta 111.83878860
_cell_angle_gamma 68.16121140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(Fe5Si)2
_chemical_formula_sum 'Gd1 Fe10 Si2'
_cell_volume 164.96734230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.63851500 0.36148500 0.63851500 1
Fe Fe2 1 0.36148500 0.63851500 0.36148500 1
Fe Fe3 1 0.00000000 0.35485100 0.35485100 1
Fe Fe4 1 0.00000000 0.64514900 0.64514900 1
Fe Fe5 1 0.50000000 0.78878100 0.78878100 1
Fe Fe6 1 0.50000000 0.21121900 0.21121900 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Si Si11 1 0.73704900 0.76295100 0.23704900 1
Si Si12 1 0.26295100 0.23704900 0.76295100 1
|
# generated using pymatgen
data_Gd(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73236500
_cell_length_b 8.31586800
_cell_length_c 8.38382400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(Fe5Si)2
_chemical_formula_sum 'Gd2 Fe20 Si4'
_cell_volume 329.93468450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.13851500 1.0
Fe Fe3 1 0.50000000 0.50000000 0.86148500 1.0
Fe Fe4 1 0.00000000 0.35485100 0.00000000 1.0
Fe Fe5 1 0.00000000 0.64514900 0.00000000 1.0
Fe Fe6 1 0.50000000 0.78878100 0.00000000 1.0
Fe Fe7 1 0.50000000 0.21121900 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.63851500 1.0
Fe Fe13 1 0.00000000 0.00000000 0.36148500 1.0
Fe Fe14 1 0.50000000 0.85485100 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14514900 0.50000000 1.0
Fe Fe16 1 0.00000000 0.28878100 0.50000000 1.0
Fe Fe17 1 0.00000000 0.71121900 0.50000000 1.0
Fe Fe18 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe19 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Si Si22 1 0.00000000 0.50000000 0.73704900 1.0
Si Si23 1 0.00000000 0.50000000 0.26295100 1.0
Si Si24 1 0.50000000 0.00000000 0.23704900 1.0
Si Si25 1 0.50000000 0.00000000 0.76295100 1.0
|
[
[
0,
0,
0
],
[
5.193159513630189,
2.134238554898843,
6.123928274828463
],
[
5.806572086695872,
3.7698475203154627,
4.593293349827459
],
[
3.6197010325577943,
2.0950708478758715,
3.6893762228984968
],
[
2.987287774257373,
3.809015227338434,
5.267422372118496
],
[
4.870757321478183,
4.657030918493615,
6.928410621551244
],
[
1.736231485336985,
1.2470551567206902,
2.0283879734657484
],
[
4.392742793510894,
0,
4.940806785800436
],
[
2.196371396755447,
0,
4.060595270980971
],
[
3.3034944034075835,
2.9520430376071527,
1.2980155413469896
],
[
5.499865800163031,
2.9520430376071527,
2.178227056166454
],
[
3.885732606851955,
4.50452837517083,
3.025553092534526
],
[
2.7212561999632117,
1.399557700043476,
5.931245502482467
]
] |
[
[
4.392742793510894,
0,
1.7604230296389285
],
[
2.214246013304274,
5.904086075214305,
0.8356080530550505
],
[
0,
0,
6.360767512323014
]
] |
[
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.216181
| 0
| 0.027644
| 71
| 71
|
[
"Fe",
"Gd",
"Si"
] |
mp-540912
|
mp-540912
|
As3Ir
|
# generated using pymatgen
data_As3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44435784
_cell_length_b 7.44435784
_cell_length_c 7.44435784
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3Ir
_chemical_formula_sum 'As12 Ir4'
_cell_volume 317.58488972
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.85415500 0.20200900 0.34785400 1
As As1 1 0.65214600 0.14584500 0.79799100 1
As As2 1 0.50630100 0.65214600 0.85415500 1
As As3 1 0.65214600 0.85415500 0.50630100 1
As As4 1 0.49369900 0.34785400 0.14584500 1
As As5 1 0.34785400 0.85415500 0.20200900 1
As As6 1 0.20200900 0.34785400 0.85415500 1
As As7 1 0.79799100 0.65214600 0.14584500 1
As As8 1 0.34785400 0.14584500 0.49369900 1
As As9 1 0.85415500 0.50630100 0.65214600 1
As As10 1 0.14584500 0.49369900 0.34785400 1
As As11 1 0.14584500 0.79799100 0.65214600 1
Ir Ir12 1 0.00000000 0.00000000 0.50000000 1
Ir Ir13 1 0.00000000 0.50000000 0.00000000 1
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_As3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59600401
_cell_length_b 8.59600401
_cell_length_c 8.59600401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3Ir
_chemical_formula_sum 'As24 Ir8'
_cell_volume 635.16978081
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.50000000 0.35415500 0.84785400 1.0
As As1 1 0.65214600 0.00000000 0.14584500 1.0
As As2 1 0.35415500 0.15214600 0.50000000 1.0
As As3 1 0.15214600 0.50000000 0.35415500 1.0
As As4 1 0.14584500 0.34785400 0.00000000 1.0
As As5 1 0.84785400 0.50000000 0.35415500 1.0
As As6 1 0.35415500 0.84785400 0.50000000 1.0
As As7 1 0.14584500 0.65214600 0.00000000 1.0
As As8 1 0.34785400 0.00000000 0.14584500 1.0
As As9 1 0.50000000 0.35415500 0.15214600 1.0
As As10 1 0.00000000 0.14584500 0.34785400 1.0
As As11 1 0.00000000 0.14584500 0.65214600 1.0
As As12 1 0.00000000 0.85415500 0.34785400 1.0
As As13 1 0.15214600 0.50000000 0.64584500 1.0
As As14 1 0.85415500 0.65214600 0.00000000 1.0
As As15 1 0.65214600 0.00000000 0.85415500 1.0
As As16 1 0.64584500 0.84785400 0.50000000 1.0
As As17 1 0.34785400 0.00000000 0.85415500 1.0
As As18 1 0.85415500 0.34785400 0.00000000 1.0
As As19 1 0.64584500 0.15214600 0.50000000 1.0
As As20 1 0.84785400 0.50000000 0.64584500 1.0
As As21 1 0.00000000 0.85415500 0.65214600 1.0
As As22 1 0.50000000 0.64584500 0.84785400 1.0
As As23 1 0.50000000 0.64584500 0.15214600 1.0
Ir Ir24 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir25 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir26 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir27 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir28 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir29 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir30 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir31 1 0.75000000 0.75000000 0.25000000 1.0
|
[
[
1.5796675480191893,
5.191804121150669,
0.031271265585606015
],
[
0.19709654653349917,
2.1143584370035238,
4.994176492468999
],
[
-1.7767640945526872,
4.850422888633964,
2.512723879445077
],
[
2.2443542795424154,
2.1143584370035238,
-1.0025515222855197
],
[
5.2860680353955605,
1.2278698347601147,
-0.03127126666184237
],
[
3.312207394309375,
3.9639342863905545,
-2.512723879685764
],
[
-0.708910979785728,
3.0008470392469335,
1.0025515220448333
],
[
4.2182149206286015,
3.0774456841471456,
1.478901090738401
],
[
1.2649496613004596,
3.9639342863905553,
3.484004135068754
],
[
-0.5560386815147301,
5.191804121150669,
-1.4789010913124654
],
[
4.065342622357604,
0.8864886022434095,
3.9603537040957
],
[
1.9296363928236846,
0.8864886022434096,
2.450181347197628
],
[
1.7546519704214367,
3.0391463616970396,
1.2407263063916174
],
[
5.26395591126431,
3.039146361697039,
3.7221789191748504
],
[
3.5093039408428734,
2.8156116662099074e-18,
-1.2407263072167658
],
[
1.4563664547868326e-16,
2.522500693570557e-16,
3.72217892
]
] |
[
[
7.018607881685747,
0,
-2.481452614433533
],
[
-3.5093039408428734,
6.078292723394079,
-2.481452612783234
],
[
0,
0,
7.44435784
]
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.429165
| 0.0268
| 0
| 204
| 204
|
[
"As",
"Ir"
] |
mp-13570
|
mp-13570
|
Mg(ScGa)2
|
# generated using pymatgen
data_Mg(ScGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15028700
_cell_length_b 7.15028700
_cell_length_c 3.95421000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ScGa)2
_chemical_formula_sum 'Mg2 Sc4 Ga4'
_cell_volume 202.16532952
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 0.17166400 0.32833600 0.50000000 1
Sc Sc3 1 0.32833600 0.82833600 0.50000000 1
Sc Sc4 1 0.82833600 0.67166400 0.50000000 1
Sc Sc5 1 0.67166400 0.17166400 0.50000000 1
Ga Ga6 1 0.62626200 0.87373800 0.00000000 1
Ga Ga7 1 0.12626200 0.62626200 0.00000000 1
Ga Ga8 1 0.87373800 0.37373800 0.00000000 1
Ga Ga9 1 0.37373800 0.12626200 0.00000000 1
|
# generated using pymatgen
data_Mg(ScGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15028700
_cell_length_b 7.15028700
_cell_length_c 3.95421000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ScGa)2
_chemical_formula_sum 'Mg2 Sc4 Ga4'
_cell_volume 202.16532952
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc2 1 0.32833600 0.17166400 0.50000000 1.0
Sc Sc3 1 0.82833600 0.32833600 0.50000000 1.0
Sc Sc4 1 0.67166400 0.82833600 0.50000000 1.0
Sc Sc5 1 0.17166400 0.67166400 0.50000000 1.0
Ga Ga6 1 0.87373800 0.62626200 0.00000000 1.0
Ga Ga7 1 0.62626200 0.12626200 0.00000000 1.0
Ga Ga8 1 0.37373800 0.87373800 0.00000000 1.0
Ga Ga9 1 0.12626200 0.37373800 0.00000000 1.0
|
[
[
3.95421,
3.5751435,
3.5751435000000003
],
[
0,
0,
0
],
[
1.977105,
1.227446867568,
2.347696632432
],
[
1.9771049999999997,
2.347696632432,
5.9228401324319995
],
[
1.9771049999999994,
5.9228401324319995,
4.802590367568
],
[
1.9771049999999997,
4.802590367568,
1.2274468675680001
],
[
3.9542099999999993,
4.477953037193999,
6.247477462806001
],
[
-5.528114049821676e-17,
0.902809537194,
4.477953037193999
],
[
3.9542099999999993,
6.247477462806,
2.6723339628060008
],
[
3.95421,
2.672333962806,
0.9028095371940005
]
] |
[
[
3.95421,
0,
2.4212553098282274e-16
],
[
-4.378288043767465e-16,
7.150287,
4.378288043767465e-16
],
[
0,
0,
7.150287
]
] |
[
12,
12,
21,
21,
21,
21,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.508474
| 0
| 0
| 127
| 127
|
[
"Mg",
"Sc",
"Ga"
] |
mp-1113050
|
mp-1113050
|
Cs2KGaCl6
|
# generated using pymatgen
data_Cs2KGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70316753
_cell_length_b 7.70316753
_cell_length_c 7.70316753
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KGaCl6
_chemical_formula_sum 'Cs2 K1 Ga1 Cl6'
_cell_volume 323.21613458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77924800 0.22075200 0.22075200 1
Cl Cl5 1 0.22075200 0.22075200 0.77924800 1
Cl Cl6 1 0.22075200 0.77924800 0.77924800 1
Cl Cl7 1 0.22075200 0.77924800 0.22075200 1
Cl Cl8 1 0.77924800 0.22075200 0.77924800 1
Cl Cl9 1 0.77924800 0.77924800 0.22075200 1
|
# generated using pymatgen
data_Cs2KGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89392399
_cell_length_b 10.89392399
_cell_length_c 10.89392399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KGaCl6
_chemical_formula_sum 'Cs8 K4 Ga4 Cl24'
_cell_volume 1292.86453623
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22075200 0.00000000 1.0
Cl Cl17 1 0.72075200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77924800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72075200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27924800 1.0
Cl Cl21 1 0.77924800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72075200 0.50000000 1.0
Cl Cl23 1 0.72075200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27924800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22075200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77924800 1.0
Cl Cl27 1 0.77924800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22075200 0.50000000 1.0
Cl Cl29 1 0.22075200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77924800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22075200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77924800 1.0
Cl Cl33 1 0.27924800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72075200 0.00000000 1.0
Cl Cl35 1 0.22075200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27924800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72075200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27924800 1.0
Cl Cl39 1 0.27924800 0.50000000 0.00000000 1.0
|
[
[
2.22371292352914,
1.5724024876396208,
3.8515837649999987
],
[
6.671138770587428,
4.717207462918857,
11.554751294999999
],
[
4.447425847058284,
3.144804975279239,
7.703167529999999
],
[
0,
0,
0
],
[
3.205491074118954,
4.901165974752792,
5.552073403582559
],
[
1.9635563011796218,
1.3884439758056855,
7.70316753
],
[
5.6893606199976166,
1.3884439758056848,
9.854261656417439
],
[
3.205491074118952,
4.901165974752792,
9.854261656417439
],
[
5.689360619997617,
1.388443975805687,
5.5520734035825585
],
[
6.931295392936949,
4.901165974752792,
7.703167529999999
]
] |
[
[
6.671138770587428,
0,
3.851583764999999
],
[
2.2237129235291424,
6.289609950558475,
3.8515837650000004
],
[
0,
0,
7.703167529999999
]
] |
[
55,
55,
19,
31,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.014694
| 3.3618
| 0.052354
| 225
| 225
|
[
"Cl",
"Cs",
"Ga",
"K"
] |
mp-1111624
|
mp-1111624
|
K2NaSbCl6
|
# generated using pymatgen
data_K2NaSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62220946
_cell_length_b 7.62220946
_cell_length_c 7.62220946
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaSbCl6
_chemical_formula_sum 'K2 Na1 Sb1 Cl6'
_cell_volume 313.13213583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75404700 0.24595300 0.24595300 1
Cl Cl5 1 0.24595300 0.24595300 0.75404700 1
Cl Cl6 1 0.24595300 0.75404700 0.75404700 1
Cl Cl7 1 0.24595300 0.75404700 0.24595300 1
Cl Cl8 1 0.75404700 0.24595300 0.75404700 1
Cl Cl9 1 0.75404700 0.75404700 0.24595300 1
|
# generated using pymatgen
data_K2NaSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77943199
_cell_length_b 10.77943199
_cell_length_c 10.77943199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaSbCl6
_chemical_formula_sum 'K8 Na4 Sb4 Cl24'
_cell_volume 1252.52854108
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24595300 0.00000000 1.0
Cl Cl17 1 0.74595300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75404700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74595300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25404700 1.0
Cl Cl21 1 0.75404700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74595300 0.50000000 1.0
Cl Cl23 1 0.74595300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25404700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24595300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75404700 1.0
Cl Cl27 1 0.75404700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24595300 0.50000000 1.0
Cl Cl29 1 0.24595300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75404700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24595300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75404700 1.0
Cl Cl33 1 0.25404700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74595300 0.00000000 1.0
Cl Cl35 1 0.24595300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25404700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74595300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25404700 1.0
Cl Cl39 1 0.25404700 0.50000000 0.00000000 1.0
|
[
[
2.2003423417753556,
1.5558769908012424,
3.811104729999999
],
[
6.601027025326068,
4.667630972403727,
11.43331419
],
[
4.400684683550711,
3.111753981602485,
7.6222094600000005
],
[
0,
0,
0
],
[
3.282703941748704,
4.692817509130818,
5.68581001331538
],
[
2.164723199946697,
1.5306904540741517,
7.62220946
],
[
5.51866542535272,
1.5306904540741517,
9.55860890668462
],
[
3.282703941748704,
4.692817509130817,
9.55860890668462
],
[
5.5186654253527205,
1.5306904540741524,
5.685810013315381
],
[
6.636646167154727,
4.692817509130818,
7.6222094600000005
]
] |
[
[
6.6010270253260686,
0,
3.811104730000001
],
[
2.2003423417753547,
6.22350796320497,
3.8111047300000007
],
[
0,
0,
7.62220946
]
] |
[
19,
19,
11,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.839559
| 3.1387
| 0.041589
| 225
| 225
|
[
"Cl",
"K",
"Na",
"Sb"
] |
mp-1006322
|
mp-1006322
|
Ce(FeB)4
|
# generated using pymatgen
data_Ce(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00782800
_cell_length_b 7.00782800
_cell_length_c 3.81675600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(FeB)4
_chemical_formula_sum 'Ce2 Fe8 B8'
_cell_volume 187.43956381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.86869600 0.38523900 0.10442600 1
Fe Fe3 1 0.13130400 0.61476100 0.10442600 1
Fe Fe4 1 0.88523900 0.63130400 0.60442600 1
Fe Fe5 1 0.11476100 0.36869600 0.60442600 1
Fe Fe6 1 0.63130400 0.11476100 0.39557400 1
Fe Fe7 1 0.36869600 0.88523900 0.39557400 1
Fe Fe8 1 0.61476100 0.86869600 0.89557400 1
Fe Fe9 1 0.38523900 0.13130400 0.89557400 1
B B10 1 0.33522600 0.79684300 0.89555300 1
B B11 1 0.66477400 0.20315700 0.89555300 1
B B12 1 0.29684300 0.16477400 0.39555300 1
B B13 1 0.70315700 0.83522600 0.39555300 1
B B14 1 0.16477400 0.70315700 0.60444700 1
B B15 1 0.83522600 0.29684300 0.60444700 1
B B16 1 0.20315700 0.33522600 0.10444700 1
B B17 1 0.79684300 0.66477400 0.10444700 1
|
# generated using pymatgen
data_Ce(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00782800
_cell_length_b 7.00782800
_cell_length_c 3.81675600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(FeB)4
_chemical_formula_sum 'Ce2 Fe8 B8'
_cell_volume 187.43956381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.38523900 0.86869600 0.10442600 1.0
Fe Fe3 1 0.61476100 0.13130400 0.10442600 1.0
Fe Fe4 1 0.63130400 0.88523900 0.60442600 1.0
Fe Fe5 1 0.36869600 0.11476100 0.60442600 1.0
Fe Fe6 1 0.11476100 0.63130400 0.39557400 1.0
Fe Fe7 1 0.88523900 0.36869600 0.39557400 1.0
Fe Fe8 1 0.86869600 0.61476100 0.89557400 1.0
Fe Fe9 1 0.13130400 0.38523900 0.89557400 1.0
B B10 1 0.79684300 0.33522600 0.89555300 1.0
B B11 1 0.20315700 0.66477400 0.89555300 1.0
B B12 1 0.16477400 0.29684300 0.39555300 1.0
B B13 1 0.83522600 0.70315700 0.39555300 1.0
B B14 1 0.70315700 0.16477400 0.60444700 1.0
B B15 1 0.29684300 0.83522600 0.60444700 1.0
B B16 1 0.33522600 0.20315700 0.10444700 1.0
B B17 1 0.66477400 0.79684300 0.10444700 1.0
|
[
[
0,
0,
0
],
[
1.9083779999999997,
3.503914,
3.5039140000000004
],
[
0.3985685620559996,
6.087672152288001,
2.6996886508920004
],
[
0.39856856205599994,
0.920155847712,
4.308139349108
],
[
2.3069465620559995,
6.203602650892,
4.424069847712
],
[
2.306946562056,
0.8042253491080001,
2.5837581522880004
],
[
1.5098094379439995,
4.4240698477119995,
0.8042253491080004
],
[
1.5098094379439995,
2.583758152288,
6.203602650892
],
[
3.418187437943999,
4.308139349108,
6.087672152288001
],
[
3.4181874379439994,
2.699688650892,
0.9201558477120004
],
[
3.4181072860679995,
2.3492061491280003,
5.584138687004
],
[
3.4181072860679995,
4.658621850872,
1.4236893129960004
],
[
1.5097292860679996,
2.080224687004,
1.1547078508720003
],
[
1.5097292860679994,
4.927603312996,
5.853120149128
],
[
2.3070267139319998,
1.1547078508720003,
4.927603312996
],
[
2.3070267139319993,
5.853120149128,
2.0802246870040006
],
[
0.3986487139319998,
1.423689312996,
2.3492061491280007
],
[
0.3986487139319996,
5.584138687004,
4.6586218508720005
]
] |
[
[
3.816756,
0,
2.3370890092632273e-16
],
[
-4.291057064587599e-16,
7.007828,
4.291057064587599e-16
],
[
0,
0,
7.007828
]
] |
[
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.49281
| 0.1466
| 0
| 86
| 86
|
[
"B",
"Ce",
"Fe"
] |
mp-1187799
|
mp-1187799
|
YbZnPd2
|
# generated using pymatgen
data_YbZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60300069
_cell_length_b 4.60300069
_cell_length_c 4.60300069
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnPd2
_chemical_formula_sum 'Yb1 Zn1 Pd2'
_cell_volume 68.96172581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24999900 0.24999900 0.24999900 1
Zn Zn1 1 0.74999900 0.74999900 0.74999900 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YbZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50962600
_cell_length_b 6.50962600
_cell_length_c 6.50962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnPd2
_chemical_formula_sum 'Yb4 Zn4 Pd8'
_cell_volume 275.84690369
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.00000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd13 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
3.986304901002549,
2.818754502379048,
6.904501034999999
],
[
1.3287612135510152,
0.9395873396825667,
2.301500344999999
],
[
0,
0,
0
],
[
2.657543687451532,
1.8791671626964825,
4.60300069
]
] |
[
[
3.9863155311773,
0,
2.3015003449999996
],
[
1.3287718437257656,
3.7583343253929633,
2.301500345
],
[
0,
0,
4.603000689999999
]
] |
[
70,
30,
46,
46
] |
[
1,
1,
1
] | -0.704617
| 0
| 0.013706
| 225
| 225
|
[
"Pd",
"Yb",
"Zn"
] |
mp-866122
|
mp-866122
|
Tm2RuRh
|
# generated using pymatgen
data_Tm2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76698299
_cell_length_b 4.76698299
_cell_length_c 4.76698299
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2RuRh
_chemical_formula_sum 'Tm2 Ru1 Rh1'
_cell_volume 76.59771418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tm2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74153200
_cell_length_b 6.74153200
_cell_length_c 6.74153200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2RuRh
_chemical_formula_sum 'Tm8 Ru4 Rh4'
_cell_volume 306.39085617
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3761094562494334,
0.9730563281689072,
2.383491495000001
],
[
4.128328368748301,
2.91916898450672,
7.150474485
],
[
0,
0,
0
],
[
2.752218912498867,
1.946112656337813,
4.76698299
]
] |
[
[
4.1283283687483,
0,
2.3834914950000003
],
[
1.3761094562494331,
3.892225312675627,
2.383491495
],
[
0,
0,
4.766982989999999
]
] |
[
69,
69,
44,
45
] |
[
1,
1,
1
] | -0.725536
| 0
| 0
| 225
| 225
|
[
"Rh",
"Ru",
"Tm"
] |
mp-19791
|
mp-19791
|
Ca(GeRu)2
|
# generated using pymatgen
data_Ca(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86984140
_cell_length_b 5.86984140
_cell_length_c 5.86984140
_cell_angle_alpha 137.12408407
_cell_angle_beta 137.12408407
_cell_angle_gamma 62.24718855
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(GeRu)2
_chemical_formula_sum 'Ca1 Ge2 Ru2'
_cell_volume 92.51236278
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.36726200 0.36726200 0.00000000 1
Ge Ge2 1 0.63273800 0.63273800 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ca(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29077800
_cell_length_b 4.29077800
_cell_length_c 10.04980600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(GeRu)2
_chemical_formula_sum 'Ca2 Ge4 Ru4'
_cell_volume 185.02472542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.63273800 1.0
Ge Ge3 1 0.50000000 0.50000000 0.86726200 1.0
Ge Ge4 1 0.50000000 0.50000000 0.13273800 1.0
Ge Ge5 1 0.00000000 0.00000000 0.36726200 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2406572518842998,
1.4492740065979826,
3.159620977625361
],
[
2.1374685871197348,
2.496884339754166,
-0.42628269220906
],
[
2.841489326849882,
0.9865395865880371,
1.36666914289665
],
[
0.5366365121541526,
2.9596187597641115,
1.3666691425196513
]
] |
[
[
3.9939157341977474,
0,
-1.568251556914851
],
[
-0.6157898951937122,
3.9461583463521492,
-1.5682515576688483
],
[
0,
0,
5.8698414
]
] |
[
20,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.51567
| 0
| 0
| 139
| 139
|
[
"Ca",
"Ge",
"Ru"
] |
mvc-6615
|
mvc-6615
|
BiO2
|
# generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28392604
_cell_length_b 6.28392604
_cell_length_c 6.28392604
_cell_angle_alpha 111.00378153
_cell_angle_beta 108.92860689
_cell_angle_gamma 108.49251045
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiO2
_chemical_formula_sum 'Bi4 O8'
_cell_volume 190.91118670
_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 0.50650700 0.25000000 0.25650700 1
Bi Bi1 1 0.49349300 0.75000000 0.74349300 1
Bi Bi2 1 0.00000000 0.00000000 0.50000000 1
Bi Bi3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.30681700 0.00715700 0.81397400 1
O O5 1 0.18155900 0.44018500 0.74137500 1
O O6 1 0.30681700 0.49284300 0.29966000 1
O O7 1 0.80119000 0.05981500 0.74137500 1
O O8 1 0.19881000 0.94018500 0.25862500 1
O O9 1 0.81844100 0.55981500 0.25862500 1
O O10 1 0.69318300 0.50715700 0.70034000 1
O O11 1 0.69318300 0.99284300 0.18602600 1
|
# generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11816800
_cell_length_b 7.30456200
_cell_length_c 7.34343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiO2
_chemical_formula_sum 'Bi8 O16'
_cell_volume 381.82237356
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.50000000 0.75650700 0.25000000 1.0
Bi Bi1 1 0.00000000 0.74349300 0.25000000 1.0
Bi Bi2 1 0.75000000 0.25000000 0.25000000 1.0
Bi Bi3 1 0.25000000 0.25000000 0.25000000 1.0
Bi Bi4 1 0.00000000 0.25650700 0.75000000 1.0
Bi Bi5 1 0.50000000 0.24349300 0.75000000 1.0
Bi Bi6 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi7 1 0.75000000 0.75000000 0.75000000 1.0
O O8 1 0.74284300 0.55681700 0.25000000 1.0
O O9 1 0.50000000 0.24137450 0.44018450 1.0
O O10 1 0.75715700 0.05681700 0.75000000 1.0
O O11 1 0.50000000 0.24137450 0.05981550 1.0
O O12 1 0.00000000 0.25862550 0.44018450 1.0
O O13 1 0.00000000 0.25862550 0.05981550 1.0
O O14 1 0.74284300 0.44318300 0.75000000 1.0
O O15 1 0.75715700 0.94318300 0.25000000 1.0
O O16 1 0.24284300 0.05681700 0.75000000 1.0
O O17 1 0.00000000 0.74137450 0.94018450 1.0
O O18 1 0.25715700 0.55681700 0.25000000 1.0
O O19 1 0.00000000 0.74137450 0.55981550 1.0
O O20 1 0.50000000 0.75862550 0.94018450 1.0
O O21 1 0.50000000 0.75862550 0.55981550 1.0
O O22 1 0.24284300 0.94318300 0.25000000 1.0
O O23 1 0.25715700 0.44318300 0.75000000 1.0
|
[
[
-0.7737606298791796,
3.8333148330879867,
-1.9768399232467384
],
[
3.6532509295593987,
1.2777716110293287,
4.229184801589715
],
[
1.43974514984011,
2.5555432220586574,
1.126172439171488
],
[
1.9226494496058585e-17,
3.412696871998989e-17,
3.14196302
],
[
3.2841087032941902,
2.5921232677392054,
2.3999053485413637
],
[
2.6911920265925287,
2.861267968799979,
-0.7343852933957555
],
[
-1.2614765720956702,
5.074506398436768,
2.480263976168691
],
[
1.525504402136063,
4.8053668084624395,
0.8977029835161741
],
[
1.353985897544156,
0.30571963565487764,
1.3546418948268009
],
[
0.18829827308769045,
2.249818475317337,
2.986730171738732
],
[
4.140966871775889,
0.03658004568054714,
-0.22791909782571532
],
[
-0.4046184036139706,
2.51896317637811,
-0.14756047019838853
]
] |
[
[
5.944113401080348,
0,
-2.038441155707881
],
[
-3.064623101400128,
5.111086444117316,
-1.9931400059491429
],
[
0,
0,
6.28392604
]
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.439044
| 0
| 0.02072
| 74
| 74
|
[
"Bi",
"O"
] |
mp-1205574
|
mp-1205574
|
Cs2KScF6
|
# generated using pymatgen
data_Cs2KScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59742506
_cell_length_b 6.59742506
_cell_length_c 6.59742506
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KScF6
_chemical_formula_sum 'Cs2 K1 Sc1 F6'
_cell_volume 203.05252761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78076800 0.21923200 0.21923200 1
F F5 1 0.21923200 0.78076800 0.78076800 1
F F6 1 0.21923200 0.78076800 0.21923200 1
F F7 1 0.78076800 0.21923200 0.78076800 1
F F8 1 0.21923200 0.21923200 0.78076800 1
F F9 1 0.78076800 0.78076800 0.21923200 1
|
# generated using pymatgen
data_Cs2KScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33016800
_cell_length_b 9.33016800
_cell_length_c 9.33016800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KScF6
_chemical_formula_sum 'Cs8 K4 Sc4 F24'
_cell_volume 812.21010955
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21923200 0.00000000 1.0
F F17 1 0.00000000 0.78076800 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.71923200 1.0
F F19 1 0.00000000 0.50000000 0.28076800 1.0
F F20 1 0.71923200 0.50000000 0.00000000 1.0
F F21 1 0.78076800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71923200 0.50000000 1.0
F F23 1 0.00000000 0.28076800 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.21923200 1.0
F F25 1 0.00000000 0.00000000 0.78076800 1.0
F F26 1 0.71923200 0.00000000 0.50000000 1.0
F F27 1 0.78076800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21923200 0.50000000 1.0
F F29 1 0.50000000 0.78076800 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.21923200 1.0
F F31 1 0.50000000 0.50000000 0.78076800 1.0
F F32 1 0.21923200 0.50000000 0.50000000 1.0
F F33 1 0.28076800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71923200 0.00000000 1.0
F F35 1 0.50000000 0.28076800 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.71923200 1.0
F F37 1 0.50000000 0.00000000 0.28076800 1.0
F F38 1 0.21923200 0.00000000 0.00000000 1.0
F F39 1 0.28076800 0.50000000 0.00000000 1.0
|
[
[
5.713537701524075,
4.040081253312672,
9.896137589999999
],
[
1.9045125671746916,
1.3466937511042247,
3.29871253
],
[
3.8090251343493833,
2.6933875022084486,
6.597425059999999
],
[
0,
0,
0
],
[
2.7395727654283757,
4.205821546648571,
4.7450792207539205
],
[
4.878477503270392,
1.1809534577683256,
8.44977089924608
],
[
2.739572765428376,
4.205821546648572,
8.44977089924608
],
[
4.878477503270392,
1.180953457768325,
4.74507922075392
],
[
1.6701203965073683,
1.180953457768325,
6.597425059999999
],
[
5.9479298721913985,
4.205821546648571,
6.59742506
]
] |
[
[
5.713537701524075,
0,
3.298712529999999
],
[
1.9045125671746912,
5.386775004416896,
3.2987125300000004
],
[
0,
0,
6.597425059999999
]
] |
[
55,
55,
19,
21,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.581363
| 6.9867
| 0
| 225
| 225
|
[
"Cs",
"F",
"K",
"Sc"
] |
mp-30648
|
mp-30648
|
LiMg2Ga
|
# generated using pymatgen
data_LiMg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72285670
_cell_length_b 4.72285670
_cell_length_c 4.72285670
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Ga
_chemical_formula_sum 'Li1 Mg2 Ga1'
_cell_volume 74.49022876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiMg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67912800
_cell_length_b 6.67912800
_cell_length_c 6.67912800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Ga
_chemical_formula_sum 'Li4 Mg8 Ga4'
_cell_volume 297.96091481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.726742587089029,
1.9280981738808005,
4.7228567
],
[
1.363371293544516,
0.9640490869404007,
2.3614283500000015
],
[
4.090113880633543,
2.8921472608212015,
7.08428505
],
[
0,
0,
0
]
] |
[
[
4.090113880633542,
0,
2.3614283499999997
],
[
1.363371293544515,
3.856196347761603,
2.3614283499999997
],
[
0,
0,
4.7228567
]
] |
[
3,
12,
12,
31
] |
[
1,
1,
1
] | -0.175748
| 0
| 0.005487
| 225
| 225
|
[
"Li",
"Mg",
"Ga"
] |
mp-775737
|
mp-775737
|
LiNi9O10
|
# generated using pymatgen
data_LiNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92045739
_cell_length_b 5.13022835
_cell_length_c 6.64479678
_cell_angle_alpha 97.57266902
_cell_angle_beta 77.12847249
_cell_angle_gamma 73.21164061
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi9O10
_chemical_formula_sum 'Li1 Ni9 O10'
_cell_volume 184.16106676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10000000 0.20000000 0.40000000 1
Ni Ni1 1 0.70330400 0.39917700 0.79649200 1
Ni Ni2 1 0.19881100 0.39978000 0.79706700 1
Ni Ni3 1 0.90280900 0.79852600 0.59704000 1
Ni Ni4 1 0.39778900 0.80356300 0.59937000 1
Ni Ni5 1 0.60000000 0.20000000 0.40000000 1
Ni Ni6 1 0.80221100 0.59643700 0.20063000 1
Ni Ni7 1 0.00118900 0.00022000 0.00293300 1
Ni Ni8 1 0.29719100 0.60147400 0.20296000 1
Ni Ni9 1 0.49669600 0.00082300 0.00350800 1
O O10 1 0.35067100 0.69897500 0.90197000 1
O O11 1 0.84932900 0.70102500 0.89803000 1
O O12 1 0.54901000 0.09682900 0.69923500 1
O O13 1 0.05191800 0.09340100 0.70702700 1
O O14 1 0.73839700 0.50763800 0.50423500 1
O O15 1 0.25524300 0.50702500 0.50354500 1
O O16 1 0.94475700 0.89297500 0.29645500 1
O O17 1 0.46160300 0.89236200 0.29576500 1
O O18 1 0.65099000 0.30317100 0.10076500 1
O O19 1 0.14808200 0.30659900 0.09297300 1
|
# generated using pymatgen
data_LiNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13022835
_cell_length_b 5.92045739
_cell_length_c 6.64479678
_cell_angle_alpha 102.87152751
_cell_angle_beta 97.57266902
_cell_angle_gamma 106.78835939
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi9O10
_chemical_formula_sum 'Li1 Ni9 O10'
_cell_volume 184.16106689
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni1 1 0.19917700 0.89669600 0.39649200 1.0
Ni Ni2 1 0.19978000 0.40118900 0.39706700 1.0
Ni Ni3 1 0.59852600 0.69719100 0.19704000 1.0
Ni Ni4 1 0.60356300 0.20221100 0.19937000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.39643700 0.79778900 0.80063000 1.0
Ni Ni7 1 0.80022000 0.59881100 0.60293300 1.0
Ni Ni8 1 0.40147400 0.30280900 0.80296000 1.0
Ni Ni9 1 0.80082300 0.10330400 0.60350800 1.0
O O10 1 0.49897500 0.24932900 0.50197000 1.0
O O11 1 0.50102500 0.75067100 0.49803000 1.0
O O12 1 0.89682900 0.05099000 0.29923500 1.0
O O13 1 0.89340100 0.54808200 0.30702700 1.0
O O14 1 0.30763800 0.86160300 0.10423500 1.0
O O15 1 0.30702500 0.34475700 0.10354500 1.0
O O16 1 0.69297500 0.65524300 0.89645500 1.0
O O17 1 0.69236200 0.13839700 0.89576500 1.0
O O18 1 0.10317100 0.94901000 0.70076500 1.0
O O19 1 0.10659900 0.45191800 0.69297300 1.0
|
[
[
-0.6932894906433467,
4.9048557375633015,
1.335715462978083
],
[
1.466158882697932,
1.6169456421245338,
4.631347135085471
],
[
0.5104720675477445,
4.366351626136226,
3.9693971193078292
],
[
3.8761874703994432,
0.5296753710994604,
3.2991594883331676
],
[
2.942048170052124,
3.2819534206374814,
2.645178306483817
],
[
0.2569252424574453,
2.1799358833614666,
1.9951528564251444
],
[
2.657287459553159,
1.0779183460854536,
0.6690477022804355
],
[
-1.8970510488344379,
5.443359848990376,
-1.2979661933516644
],
[
1.7231481592058406,
3.8301963956234735,
0.015066520431084628
],
[
-0.9523083977830415,
2.7429261245984,
-0.6410414222351823
],
[
2.320623014150759,
3.5387389680180457,
4.6644608939938905
],
[
3.2787126154545243,
0.8211327987048896,
5.294561894770363
],
[
-0.36465224388702616,
2.4578232100929704,
3.986011014654973
],
[
-1.3267735711761024,
5.1668949304227665,
3.384502766823567
],
[
2.0844274582336095,
1.425694417237525,
2.6623137546646096
],
[
1.1631099575267534,
4.058806271711591,
2.020923652957972
],
[
4.436225672078529,
0.30106549501134344,
1.2933023558062808
],
[
3.514908171371674,
2.9341773494854104,
0.6519122540996423
],
[
0.8785027288019163,
1.9020485566299645,
0.004294698195314565
],
[
-0.05980541011059093,
4.642816544703836,
-0.7130718408674015
]
] |
[
[
5.085485144690392,
0,
-0.6760797040860358
],
[
-1.9004294662015835,
5.449839708403668,
-1.3188747868941226
],
[
0,
0,
6.64479678
]
] |
[
3,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.250244
| 0
| 0.023857
| 2
| 2
|
[
"Li",
"Ni",
"O"
] |
mp-1105642
|
mp-1105642
|
TbFe4(CuO4)3
|
# generated using pymatgen
data_TbFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45737293
_cell_length_b 6.45737293
_cell_length_c 6.45737293
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe4(CuO4)3
_chemical_formula_sum 'Tb1 Fe4 Cu3 O12'
_cell_volume 207.27442342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.16509500 0.85689800 0.69180300 1
O O9 1 0.83490500 0.14310200 0.30819700 1
O O10 1 0.83490500 0.52670800 0.69180300 1
O O11 1 0.16509500 0.47329200 0.30819700 1
O O12 1 0.85689800 0.69180300 0.16509500 1
O O13 1 0.14310200 0.30819700 0.83490500 1
O O14 1 0.52670800 0.69180300 0.83490500 1
O O15 1 0.47329200 0.30819700 0.16509500 1
O O16 1 0.69180300 0.16509500 0.85689800 1
O O17 1 0.30819700 0.83490500 0.14310200 1
O O18 1 0.69180300 0.83490500 0.52670800 1
O O19 1 0.30819700 0.16509500 0.47329200 1
|
# generated using pymatgen
data_TbFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45633200
_cell_length_b 7.45633200
_cell_length_c 7.45633200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFe4(CuO4)3
_chemical_formula_sum 'Tb2 Fe8 Cu6 O24'
_cell_volume 414.54884672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.16509500 0.69180300 1.0
O O17 1 0.50000000 0.33490500 0.80819700 1.0
O O18 1 0.50000000 0.33490500 0.19180300 1.0
O O19 1 0.00000000 0.16509500 0.30819700 1.0
O O20 1 0.16509500 0.69180300 0.00000000 1.0
O O21 1 0.33490500 0.80819700 0.50000000 1.0
O O22 1 0.33490500 0.19180300 0.50000000 1.0
O O23 1 0.16509500 0.30819700 0.00000000 1.0
O O24 1 0.69180300 0.00000000 0.16509500 1.0
O O25 1 0.80819700 0.50000000 0.33490500 1.0
O O26 1 0.19180300 0.50000000 0.33490500 1.0
O O27 1 0.30819700 0.00000000 0.16509500 1.0
O O28 1 0.50000000 0.66509500 0.19180300 1.0
O O29 1 0.00000000 0.83490500 0.30819700 1.0
O O30 1 0.00000000 0.83490500 0.69180300 1.0
O O31 1 0.50000000 0.66509500 0.80819700 1.0
O O32 1 0.66509500 0.19180300 0.50000000 1.0
O O33 1 0.83490500 0.30819700 0.00000000 1.0
O O34 1 0.83490500 0.69180300 0.00000000 1.0
O O35 1 0.66509500 0.80819700 0.50000000 1.0
O O36 1 0.19180300 0.50000000 0.66509500 1.0
O O37 1 0.30819700 0.00000000 0.83490500 1.0
O O38 1 0.69180300 0.00000000 0.83490500 1.0
O O39 1 0.80819700 0.50000000 0.66509500 1.0
|
[
[
0,
0,
0
],
[
1.5220173961130463,
2.6362114594870754,
1.0762288214280833
],
[
3.0440347922260926,
5.272422918974151,
-1.0762288221438339
],
[
4.56605218833914,
2.636211459487075,
3.2286864642842503
],
[
-1.0613345844111627e-16,
5.27242291897415,
3.228686465
],
[
1.5220173961130463,
2.6362114594870754,
4.304915286428082
],
[
-1.0613345844111627e-16,
5.27242291897415,
0
],
[
4.56605218833914,
2.636211459487075,
-7.157500402017974e-10
],
[
1.373769857696844,
0.8704506618080371,
2.0374819656416956
],
[
1.670264934529249,
4.401972257166113,
0.11497567721447102
],
[
-0.665155086484116,
4.401972257166113,
-1.5364156558764943
],
[
3.709189878710209,
0.8704506618080371,
3.6888732987326605
],
[
3.479642259063232,
2.7770273308070363,
1.5364156554353097
],
[
-0.43560746683713836,
2.4953955881671135,
0.6160419874208566
],
[
-1.6033174773438212,
4.517928654423112,
2.267433321060954
],
[
4.6473522695699145,
0.7544942645510386,
-0.11497567820478703
],
[
-0.06694745718542867,
1.624944926359076,
4.419890964153454
],
[
3.1109822494115216,
3.647477992615074,
-2.2674333212972875
],
[
1.9432722389048391,
1.6249449263590763,
-0.6160419876571905
],
[
1.1007625533212535,
3.647477992615074,
2.768499630513357
]
] |
[
[
6.088069584452186,
0,
-2.1524576442876664
],
[
-3.0440347922260935,
5.272422918974151,
-2.152457642856167
],
[
0,
0,
6.45737293
]
] |
[
65,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.648966
| 0
| 0.014954
| 204
| 204
|
[
"Cu",
"Fe",
"O",
"Tb"
] |
mp-1078738
|
mp-1078738
|
Er2InCu2
|
# generated using pymatgen
data_Er2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61023200
_cell_length_b 7.61023200
_cell_length_c 3.59008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InCu2
_chemical_formula_sum 'Er4 In2 Cu4'
_cell_volume 207.92215429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67425500 0.17425500 0.50000000 1
Er Er1 1 0.32574500 0.82574500 0.50000000 1
Er Er2 1 0.17425500 0.32574500 0.50000000 1
Er Er3 1 0.82574500 0.67425500 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Cu Cu6 1 0.11848600 0.61848600 0.00000000 1
Cu Cu7 1 0.88151400 0.38151400 0.00000000 1
Cu Cu8 1 0.61848600 0.88151400 0.00000000 1
Cu Cu9 1 0.38151400 0.11848600 0.00000000 1
|
# generated using pymatgen
data_Er2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61023200
_cell_length_b 7.61023200
_cell_length_c 3.59008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InCu2
_chemical_formula_sum 'Er4 In2 Cu4'
_cell_volume 207.92215429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17425500 0.67425500 0.50000000 1.0
Er Er1 1 0.82574500 0.32574500 0.50000000 1.0
Er Er2 1 0.32574500 0.17425500 0.50000000 1.0
Er Er3 1 0.67425500 0.82574500 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.61848600 0.11848600 0.00000000 1.0
Cu Cu7 1 0.38151400 0.88151400 0.00000000 1.0
Cu Cu8 1 0.88151400 0.61848600 0.00000000 1.0
Cu Cu9 1 0.11848600 0.38151400 0.00000000 1.0
|
[
[
1.7950434999999998,
5.13123697716,
1.3261209771600004
],
[
1.7950434999999998,
2.47899502284,
6.2841110228399994
],
[
1.7950435,
1.32612097716,
2.4789950228400004
],
[
1.7950434999999996,
6.2841110228399994,
5.13123697716
],
[
-2.329961564892189e-16,
3.805116,
3.8051160000000004
],
[
0,
0,
0
],
[
3.590087,
0.9017059487519999,
4.706821948752001
],
[
-4.107787477828748e-16,
6.708526051248,
2.9034100512480006
],
[
-2.882097216847822e-16,
4.706821948752,
6.7085260512480005
],
[
3.590087,
2.903410051248,
0.9017059487520004
]
] |
[
[
3.590087,
0,
2.1982942766052619e-16
],
[
-4.65992312978438e-16,
7.610232,
4.65992312978438e-16
],
[
0,
0,
7.610232
]
] |
[
68,
68,
68,
68,
49,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.392289
| 0
| 0
| 127
| 127
|
[
"Cu",
"Er",
"In"
] |
mp-1078566
|
mp-1078566
|
Ce2Mn2Se2O3
|
# generated using pymatgen
data_Ce2Mn2Se2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90095385
_cell_length_b 9.90095385
_cell_length_c 9.90095385
_cell_angle_alpha 155.79627990
_cell_angle_beta 155.79627990
_cell_angle_gamma 34.49384829
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mn2Se2O3
_chemical_formula_sum 'Ce2 Mn2 Se2 O3'
_cell_volume 162.96779123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31132400 0.31132400 0.00000000 1
Ce Ce1 1 0.68867600 0.68867600 0.00000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Se Se4 1 0.89791600 0.89791600 0.00000000 1
Se Se5 1 0.10208400 0.10208400 0.00000000 1
O O6 1 0.25000000 0.75000000 0.50000000 1
O O7 1 0.75000000 0.25000000 0.50000000 1
O O8 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ce2Mn2Se2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15147600
_cell_length_b 4.15147600
_cell_length_c 18.91153200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mn2Se2O3
_chemical_formula_sum 'Ce4 Mn4 Se4 O6'
_cell_volume 325.93558243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68867600 1.0
Ce Ce1 1 0.50000000 0.50000000 0.81132400 1.0
Ce Ce2 1 0.50000000 0.50000000 0.18867600 1.0
Ce Ce3 1 0.00000000 0.00000000 0.31132400 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.50000000 1.0
Se Se8 1 0.50000000 0.50000000 0.60208400 1.0
Se Se9 1 0.00000000 0.00000000 0.89791600 1.0
Se Se10 1 0.00000000 0.00000000 0.10208400 1.0
Se Se11 1 0.50000000 0.50000000 0.39791600 1.0
O O12 1 0.00000000 0.50000000 0.75000000 1.0
O O13 1 0.50000000 0.00000000 0.75000000 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.00000000 0.25000000 1.0
O O16 1 0.00000000 0.50000000 0.25000000 1.0
O O17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.2056324506367333,
1.262394950753547,
5.622882312958765
],
[
2.666964749183176,
2.7925283791328317,
2.5373551135209302
],
[
2.029607693571889,
2.8433944244098565e-17,
-0.4351791058617038
],
[
3.9659062934818436,
2.0274616649431896,
-1.3055373176218559
],
[
3.4772669872734943,
3.640980536678258,
6.316478776211544
],
[
0.3953302125464156,
0.41394279320812105,
1.8437586502681533
],
[
0.8748402062930425,
3.0411924974147846,
4.080118713221476
],
[
2.9977569935268664,
1.0137308324715948,
4.08011871325822
],
[
1.9362985999099545,
2.0274616649431896,
-0.870358211760152
]
] |
[
[
4.059215387143778,
0,
-0.8703582117234077
],
[
-0.18661818732386948,
4.054923329886379,
-0.8703582117968964
],
[
0,
0,
9.90095385
]
] |
[
58,
58,
25,
25,
34,
34,
8,
8,
8
] |
[
1,
1,
1
] | -2.434177
| 0
| 0.042127
| 139
| 139
|
[
"Ce",
"Mn",
"O",
"Se"
] |
mp-718
|
mp-718
|
SnPd3
|
# generated using pymatgen
data_SnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04685600
_cell_length_b 4.04685600
_cell_length_c 4.04685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPd3
_chemical_formula_sum 'Sn1 Pd3'
_cell_volume 66.27553669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04685600
_cell_length_b 4.04685600
_cell_length_c 4.04685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPd3
_chemical_formula_sum 'Sn1 Pd3'
_cell_volume 66.27553669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2389923117525653e-16,
2.023428,
2.023428
],
[
2.023428,
2.023428,
2.4779846235051306e-16
],
[
2.023428,
0,
2.023428
]
] |
[
[
4.046856,
0,
2.4779846235051306e-16
],
[
-2.4779846235051306e-16,
4.046856,
2.4779846235051306e-16
],
[
0,
0,
4.046856
]
] |
[
50,
46,
46,
46
] |
[
1,
1,
1
] | -0.516857
| 0
| 0
| 221
| 221
|
[
"Sn",
"Pd"
] |
mp-1218388
|
mp-1218388
|
Sr2VMoO6
|
# generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66008573
_cell_length_b 5.66045908
_cell_length_c 8.00663600
_cell_angle_alpha 89.99964576
_cell_angle_beta 90.00029353
_cell_angle_gamma 89.99994274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 256.52207789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.00000200 0.25022700 1
Sr Sr1 1 0.50000100 0.99999800 0.74977300 1
Sr Sr2 1 0.99999900 0.50000200 0.25019800 1
Sr Sr3 1 0.00000200 0.49999800 0.74980200 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.99999800 0.00000100 0.26052000 1
O O9 1 0.00000200 0.99999900 0.73948000 1
O O10 1 0.50000000 0.50000000 0.24165600 1
O O11 1 0.50000000 0.50000000 0.75834500 1
O O12 1 0.24852500 0.24849000 0.99999900 1
O O13 1 0.23944200 0.23940100 0.50000000 1
O O14 1 0.75147500 0.75151000 0.00000100 1
O O15 1 0.76055700 0.76059900 0.50000000 1
O O16 1 0.24852600 0.75152800 0.00000100 1
O O17 1 0.23946700 0.76057500 0.50000400 1
O O18 1 0.75147500 0.24847200 0.99999900 1
O O19 1 0.76053300 0.23942500 0.49999600 1
|
# generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66027240
_cell_length_b 5.66027240
_cell_length_c 8.00663600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 256.52207830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25022700 1.0
Sr Sr1 1 0.50000000 0.00000000 0.74977300 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25022700 1.0
Sr Sr3 1 0.00000000 0.50000000 0.74977300 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.26052000 1.0
O O9 1 0.00000000 0.00000000 0.73948000 1.0
O O10 1 0.50000000 0.50000000 0.24165600 1.0
O O11 1 0.50000000 0.50000000 0.75834400 1.0
O O12 1 0.24850750 0.24850750 0.00000000 1.0
O O13 1 0.23942150 0.23942150 0.50000000 1.0
O O14 1 0.75149250 0.75149250 0.00000000 1.0
O O15 1 0.76057850 0.76057850 0.50000000 1.0
O O16 1 0.24850750 0.75149250 0.00000000 1.0
O O17 1 0.23942150 0.76057850 0.50000000 1.0
O O18 1 0.75149250 0.24850750 0.00000000 1.0
O O19 1 0.76057850 0.23942150 0.50000000 1.0
|
[
[
2.830037204888446,
0.000011320918159777972,
2.003462007977572
],
[
2.8300541821408576,
5.660447758970827,
6.0031799916974995
],
[
5.660082898403099,
2.8302408608626526,
2.0032328153711068
],
[
0.000014148711935707197,
2.8302182190263334,
6.003409184274966
],
[
0,
0,
4.003318
],
[
0,
0,
0
],
[
2.830045693514652,
2.8302295399444932,
4.003320999837536
],
[
2.830045693514652,
2.8302295399444932,
0.0000029998375352888484
],
[
5.660074409759921,
0.000005660459079888986,
2.0858598138261533
],
[
0.000016977269382873688,
5.660453419429906,
5.920782185848918
],
[
2.830045693514652,
2.8302295399444932,
1.9348546290535353
],
[
2.830045693514652,
2.8302295399444932,
6.071795377257536
],
[
1.4066742117634592,
1.406567476761614,
8.006629483208364
],
[
1.3552636016611295,
1.3551195641845033,
4.0033194351393355
],
[
4.253417175265844,
4.253891603127372,
0.000012516466706829147
],
[
4.304822125282445,
4.305339515704484,
4.003322564564733
],
[
1.4066827175872598,
4.25399349139081,
0.000027101102179539522
],
[
1.355408052139679,
4.305203664686566,
4.003369700308684
],
[
4.253414329527774,
1.4064655884981763,
8.006614898543894
],
[
4.304683334889625,
1.3552554152024205,
4.003272299366387
]
] |
[
[
5.660085729925724,
0,
-0.000028996986837226107
],
[
0.00000565710358012582,
5.6604590798889864,
0.000034996661907803804
],
[
0,
0,
8.006636
]
] |
[
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.739542
| 0
| 0.026777
| 123
| 123
|
[
"Mo",
"O",
"Sr",
"V"
] |
mp-547622
|
mp-547622
|
Pm2O3
|
# generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82338565
_cell_length_b 3.82338565
_cell_length_c 6.04109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999394
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2O3
_chemical_formula_sum 'Pm2 O3'
_cell_volume 76.47899560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666700 0.33333300 0.25091300 1
Pm Pm1 1 0.33333300 0.66666700 0.74908700 1
O O2 1 0.33333300 0.66666700 0.14490700 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.66666700 0.33333300 0.85509300 1
|
# generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82338565
_cell_length_b 3.82338565
_cell_length_c 6.04109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2O3
_chemical_formula_sum 'Pm2 O3'
_cell_volume 76.47899094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666667 0.33333333 0.25091300 1.0
Pm Pm1 1 0.33333333 0.66666667 0.74908700 1.0
O O2 1 0.33333333 0.66666667 0.14490700 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.66666667 0.33333333 0.85509300 1.0
|
[
[
1.1167590555930846e-15,
2.2074326668452753,
4.5253019848300005
],
[
1.911693000105073,
1.1037163334226374,
1.515788015170001
],
[
1.911693000105073,
1.1037163334226374,
5.165693771370001
],
[
0,
0,
3.020545
],
[
1.1167590555930846e-15,
2.2074326668452753,
0.8753962286300006
]
] |
[
[
3.8233860002101445,
0,
1.083077105245665e-15
],
[
-1.9116930001050714,
3.3111490002679123,
2.341148499089211e-16
],
[
0,
0,
6.04109
]
] |
[
61,
61,
8,
8,
8
] |
[
1,
1,
1
] | -3.801072
| 3.9592
| 0.035029
| 164
| 164
|
[
"Pm",
"O"
] |
mp-1226191
|
mp-1226191
|
Cs2Ge(TeO4)3
|
# generated using pymatgen
data_Cs2Ge(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13067677
_cell_length_b 7.13067677
_cell_length_c 7.13067709
_cell_angle_alpha 61.57816662
_cell_angle_beta 61.57816662
_cell_angle_gamma 61.57816490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Ge(TeO4)3
_chemical_formula_sum 'Cs2 Ge1 Te3 O12'
_cell_volume 265.45327534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37263400 0.37263400 0.37263400 1
Cs Cs1 1 0.62736600 0.62736600 0.62736600 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.00000000 0.00000000 1
Te Te4 1 0.00000000 0.00000000 0.50000000 1
Te Te5 1 0.00000000 0.50000000 0.00000000 1
O O6 1 0.93227200 0.32509700 0.32509700 1
O O7 1 0.31735700 0.93053700 0.93053700 1
O O8 1 0.32509700 0.32509700 0.93227200 1
O O9 1 0.93053700 0.93053700 0.31735700 1
O O10 1 0.93053700 0.31735700 0.93053700 1
O O11 1 0.32509700 0.93227200 0.32509700 1
O O12 1 0.06772800 0.67490300 0.67490300 1
O O13 1 0.68264300 0.06946300 0.06946300 1
O O14 1 0.67490300 0.67490300 0.06772800 1
O O15 1 0.06946300 0.06946300 0.68264300 1
O O16 1 0.06946300 0.68264300 0.06946300 1
O O17 1 0.67490300 0.06772800 0.67490300 1
|
# generated using pymatgen
data_Cs2Ge(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30009017
_cell_length_b 7.30009017
_cell_length_c 17.25528969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Ge(TeO4)3
_chemical_formula_sum 'Cs6 Ge3 Te9 O36'
_cell_volume 796.35981332
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.03930067 1.0
Cs Cs1 1 0.33333333 0.66666667 0.29403267 1.0
Cs Cs2 1 0.00000000 0.00000000 0.37263400 1.0
Cs Cs3 1 0.00000000 0.00000000 0.62736600 1.0
Cs Cs4 1 0.66666667 0.33333333 0.70596733 1.0
Cs Cs5 1 0.66666667 0.33333333 0.96069933 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.33333333 1.0
Ge Ge8 1 0.33333333 0.66666667 0.66666667 1.0
Te Te9 1 0.33333333 0.16666667 0.16666667 1.0
Te Te10 1 0.16666667 0.33333333 0.83333333 1.0
Te Te11 1 0.83333333 0.16666667 0.16666667 1.0
Te Te12 1 0.00000000 0.50000000 0.50000000 1.0
Te Te13 1 0.83333333 0.66666667 0.16666667 1.0
Te Te14 1 0.50000000 0.50000000 0.50000000 1.0
Te Te15 1 0.66666667 0.83333333 0.83333333 1.0
Te Te16 1 0.50000000 0.00000000 0.50000000 1.0
Te Te17 1 0.16666667 0.83333333 0.83333333 1.0
O O18 1 0.73811667 0.86905833 0.19415533 1.0
O O19 1 0.92454667 0.46227333 0.39281033 1.0
O O20 1 0.13094167 0.26188333 0.19415533 1.0
O O21 1 0.53772667 0.07545333 0.39281033 1.0
O O22 1 0.53772667 0.46227333 0.39281033 1.0
O O23 1 0.13094167 0.86905833 0.19415533 1.0
O O24 1 0.92855000 0.46427500 0.13917800 1.0
O O25 1 0.74212000 0.87106000 0.94052300 1.0
O O26 1 0.53572500 0.07145000 0.13917800 1.0
O O27 1 0.12894000 0.25788000 0.94052300 1.0
O O28 1 0.12894000 0.87106000 0.94052300 1.0
O O29 1 0.53572500 0.46427500 0.13917800 1.0
O O30 1 0.40478333 0.20239167 0.52748867 1.0
O O31 1 0.59121333 0.79560667 0.72614367 1.0
O O32 1 0.79760833 0.59521667 0.52748867 1.0
O O33 1 0.20439333 0.40878667 0.72614367 1.0
O O34 1 0.20439333 0.79560667 0.72614367 1.0
O O35 1 0.79760833 0.20239167 0.52748867 1.0
O O36 1 0.59521667 0.79760833 0.47251133 1.0
O O37 1 0.40878667 0.20439333 0.27385633 1.0
O O38 1 0.20239167 0.40478333 0.47251133 1.0
O O39 1 0.79560667 0.59121333 0.27385633 1.0
O O40 1 0.79560667 0.20439333 0.27385633 1.0
O O41 1 0.20239167 0.79760833 0.47251133 1.0
O O42 1 0.07145000 0.53572500 0.86082200 1.0
O O43 1 0.25788000 0.12894000 0.05947700 1.0
O O44 1 0.46427500 0.92855000 0.86082200 1.0
O O45 1 0.87106000 0.74212000 0.05947700 1.0
O O46 1 0.87106000 0.12894000 0.05947700 1.0
O O47 1 0.46427500 0.53572500 0.86082200 1.0
O O48 1 0.26188333 0.13094167 0.80584467 1.0
O O49 1 0.07545333 0.53772667 0.60718967 1.0
O O50 1 0.86905833 0.73811667 0.80584467 1.0
O O51 1 0.46227333 0.92454667 0.60718967 1.0
O O52 1 0.46227333 0.53772667 0.60718967 1.0
O O53 1 0.86905833 0.13094167 0.80584467 1.0
|
[
[
5.203059015158904,
3.7241560184905174,
8.731994950661887
],
[
3.090439540961294,
2.2120216170372564,
5.186507089075501
],
[
0,
0,
0
],
[
1.0111508777882992,
2.9680888177638867,
8.827633327434347
],
[
0,
0,
3.565338545
],
[
3.1355984002717996,
3.92257281541205e-17,
1.6969562374343479
],
[
4.369415987578968,
0.4020454388990251,
7.332939975196485
],
[
1.8161262806882355,
4.052290109649586,
3.0479001585262644
],
[
5.597307056021189,
4.006344094750601,
5.064069920004134
],
[
0.5760912902037768,
0.4123447070966654,
5.339209485232477
],
[
4.421463744361101,
0.41234470709666604,
3.0479001585262653
],
[
1.7895931386511292,
4.006344094750601,
7.332939975196484
],
[
3.924082568541228,
5.5341321966287484,
6.5855620645409045
],
[
6.477372275431962,
1.8838875258781882,
10.870601881211126
],
[
2.6961915000990073,
1.929833540777173,
8.854432119733255
],
[
7.71740726591642,
5.523832928431108,
8.579292554504912
],
[
3.8720348117590953,
5.523832928431108,
10.870601881211126
],
[
6.503905417469068,
1.9298335407771723,
6.5855620645409045
]
] |
[
[
6.271196800543599,
0,
3.3939124748686957
],
[
2.0223017555765983,
5.936177635527773,
3.393912474868695
],
[
0,
0,
7.13067709
]
] |
[
55,
55,
32,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.729762
| 0.6737
| 0
| 166
| 166
|
[
"Cs",
"Ge",
"O",
"Te"
] |
mp-1205432
|
mp-1205432
|
Tb2Co7
|
# generated using pymatgen
data_Tb2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96444656
_cell_length_b 4.96444656
_cell_length_c 12.36065377
_cell_angle_alpha 78.41528772
_cell_angle_beta 78.41528772
_cell_angle_gamma 59.99999252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Co7
_chemical_formula_sum 'Tb4 Co14'
_cell_volume 256.63278966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05181600 0.05181600 0.84455100 1
Tb Tb1 1 0.94818400 0.94818400 0.15544900 1
Tb Tb2 1 0.14836600 0.14836600 0.55490300 1
Tb Tb3 1 0.85163400 0.85163400 0.44509700 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.27852100 0.27852100 0.16443600 1
Co Co6 1 0.72147900 0.72147900 0.83556400 1
Co Co7 1 0.38847700 0.38847700 0.83457000 1
Co Co8 1 0.61152300 0.61152300 0.16543000 1
Co Co9 1 0.50000000 0.50000000 0.00000000 1
Co Co10 1 0.50000000 0.00000000 0.00000000 1
Co Co11 1 0.00000000 0.50000000 0.00000000 1
Co Co12 1 0.10948200 0.60897900 0.67256000 1
Co Co13 1 0.60897900 0.60897900 0.67256000 1
Co Co14 1 0.60897900 0.10948200 0.67256000 1
Co Co15 1 0.89051800 0.39102100 0.32744000 1
Co Co16 1 0.39102100 0.39102100 0.32744000 1
Co Co17 1 0.39102100 0.89051800 0.32744000 1
|
# generated using pymatgen
data_Tb2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96444628
_cell_length_b 4.96444628
_cell_length_c 36.07124399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Co7
_chemical_formula_sum 'Tb12 Co42'
_cell_volume 769.89833929
_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
Tb Tb0 1 0.66666667 0.33333333 0.28151733 1.0
Tb Tb1 1 0.00000000 0.00000000 0.05181600 1.0
Tb Tb2 1 0.66666667 0.33333333 0.18496800 1.0
Tb Tb3 1 0.00000000 0.00000000 0.14836533 1.0
Tb Tb4 1 0.33333333 0.66666667 0.61485067 1.0
Tb Tb5 1 0.66666667 0.33333333 0.38514933 1.0
Tb Tb6 1 0.33333333 0.66666667 0.51830133 1.0
Tb Tb7 1 0.66666667 0.33333333 0.48169867 1.0
Tb Tb8 1 0.00000000 0.00000000 0.94818400 1.0
Tb Tb9 1 0.33333333 0.66666667 0.71848267 1.0
Tb Tb10 1 0.00000000 0.00000000 0.85163467 1.0
Tb Tb11 1 0.33333333 0.66666667 0.81503200 1.0
Co Co12 1 0.33333333 0.66666667 0.16666667 1.0
Co Co13 1 0.66666667 0.33333333 0.05481233 1.0
Co Co14 1 0.00000000 0.00000000 0.27852100 1.0
Co Co15 1 0.33333333 0.66666667 0.27819033 1.0
Co Co16 1 0.33333333 0.66666667 0.05514300 1.0
Co Co17 1 0.00000000 0.50000000 0.00000000 1.0
Co Co18 1 0.50000000 0.00000000 0.00000000 1.0
Co Co19 1 0.50000000 0.50000000 0.00000000 1.0
Co Co20 1 0.16683450 0.83316550 0.22418700 1.0
Co Co21 1 0.66633100 0.83316550 0.22418700 1.0
Co Co22 1 0.16683450 0.33366900 0.22418700 1.0
Co Co23 1 0.49983217 0.50016783 0.10914633 1.0
Co Co24 1 0.00033567 0.50016783 0.10914633 1.0
Co Co25 1 0.49983217 0.99966433 0.10914633 1.0
Co Co26 1 1.00000000 1.00000000 0.50000000 1.0
Co Co27 1 0.33333333 0.66666667 0.38814567 1.0
Co Co28 1 0.66666667 0.33333333 0.61185433 1.0
Co Co29 1 0.00000000 0.00000000 0.61152367 1.0
Co Co30 1 0.00000000 0.00000000 0.38847633 1.0
Co Co31 1 0.66666667 0.83333333 0.33333333 1.0
Co Co32 1 0.16666667 0.33333333 0.33333333 1.0
Co Co33 1 0.16666667 0.83333333 0.33333333 1.0
Co Co34 1 0.83350117 0.16649883 0.55752033 1.0
Co Co35 1 0.33299767 0.16649883 0.55752033 1.0
Co Co36 1 0.83350117 0.66700233 0.55752033 1.0
Co Co37 1 0.16649883 0.83350117 0.44247967 1.0
Co Co38 1 0.66700233 0.83350117 0.44247967 1.0
Co Co39 1 0.16649883 0.33299767 0.44247967 1.0
Co Co40 1 0.66666667 0.33333333 0.83333333 1.0
Co Co41 1 0.00000000 0.00000000 0.72147900 1.0
Co Co42 1 0.33333333 0.66666667 0.94518767 1.0
Co Co43 1 0.66666667 0.33333333 0.94485700 1.0
Co Co44 1 0.66666667 0.33333333 0.72180967 1.0
Co Co45 1 0.33333333 0.16666667 0.66666667 1.0
Co Co46 1 0.83333333 0.66666667 0.66666667 1.0
Co Co47 1 0.83333333 0.16666667 0.66666667 1.0
Co Co48 1 0.50016783 0.49983217 0.89085367 1.0
Co Co49 1 0.99966433 0.49983217 0.89085367 1.0
Co Co50 1 0.50016783 0.00033567 0.89085367 1.0
Co Co51 1 0.83316550 0.16683450 0.77581300 1.0
Co Co52 1 0.33366900 0.16683450 0.77581300 1.0
Co Co53 1 0.83316550 0.66633100 0.77581300 1.0
|
[
[
6.82008877604087,
4.047910590896216,
3.812022060630911
],
[
0.37270162755259956,
0.22120868436704083,
10.542517698521175
],
[
6.12562486257392,
3.635727124869549,
7.199751011551237
],
[
1.067165541019549,
0.6333921503937094,
7.154788747600848
],
[
3.596395201796734,
2.1345596376316287,
7.177269879576043
],
[
5.189447227594212,
3.0800799055976595,
11.766664176243738
],
[
2.003343175999257,
1.1890393696655983,
2.5878755829083486
],
[
4.398556765976689,
2.610664626566813,
3.264130094915351
],
[
2.7942336376167796,
1.6584546486964442,
11.090409664236736
],
[
3.596395201796734,
2.1345596376316287,
0.9969429945760431
],
[
1.1647376234840732,
2.1345596376316287,
0.49847149728802154
],
[
4.761132825280807,
4.269119275263257,
1.4954144918640646
],
[
3.97609799383837,
3.8017275587688855,
5.324993798774788
],
[
2.8125320964035216,
1.669315288132714,
4.827023763813037
],
[
5.2417434271924,
1.6693152881327136,
5.324993798774788
],
[
3.216692409755098,
0.46739171649437133,
9.029545960377298
],
[
4.380258307189947,
2.5998039871305436,
9.52751599533905
],
[
1.9510469764010683,
2.5998039871305436,
9.0295459603773
]
] |
[
[
4.8633151566253225,
0,
0.9969429945760431
],
[
2.3294752469681463,
4.269119275263257,
0.9969429945760431
],
[
0,
0,
12.36065377
]
] |
[
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.140852
| 0
| 0.006579
| 166
| 166
|
[
"Co",
"Tb"
] |
mp-1218057
|
mp-1218057
|
Ta5Ga2Sn
|
# generated using pymatgen
data_Ta5Ga2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17659400
_cell_length_b 7.88381625
_cell_length_c 7.81448666
_cell_angle_alpha 96.24271522
_cell_angle_beta 109.34270705
_cell_angle_gamma 70.83406641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5Ga2Sn
_chemical_formula_sum 'Ta10 Ga4 Sn2'
_cell_volume 284.23850577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43665600 0.84071200 0.71402500 1
Ta Ta1 1 0.56334400 0.15928800 0.28597500 1
Ta Ta2 1 0.92072100 0.29664300 0.13808500 1
Ta Ta3 1 0.07927900 0.70335700 0.86191500 1
Ta Ta4 1 0.71736400 0.70335700 0.13808500 1
Ta Ta5 1 0.28263600 0.29664300 0.86191500 1
Ta Ta6 1 0.77736800 0.15928800 0.71402500 1
Ta Ta7 1 0.22263200 0.84071200 0.28597500 1
Ta Ta8 1 0.25537700 0.50000000 0.50000000 1
Ta Ta9 1 0.74462300 0.50000000 0.50000000 1
Ga Ga10 1 0.25000000 0.00000000 0.00000000 1
Ga Ga11 1 0.75000000 0.00000000 0.00000000 1
Ga Ga12 1 0.33351300 0.50000000 0.16702600 1
Ga Ga13 1 0.66648700 0.50000000 0.83297400 1
Sn Sn14 1 0.82988900 0.84022200 0.50000000 1
Sn Sn15 1 0.17011100 0.15977800 0.50000000 1
|
# generated using pymatgen
data_Ta5Ga2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17659400
_cell_length_b 14.74678547
_cell_length_c 14.89366003
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5Ga2Sn
_chemical_formula_sum 'Ta40 Ga16 Sn8'
_cell_volume 1136.95402414
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.89298750 0.82964400 1.0
Ta Ta1 1 0.50000000 0.10701250 0.17035600 1.0
Ta Ta2 1 0.00000000 0.18095750 0.10167850 1.0
Ta Ta3 1 0.00000000 0.81904250 0.89832150 1.0
Ta Ta4 1 0.00000000 0.18095750 0.89832150 1.0
Ta Ta5 1 0.00000000 0.81904250 0.10167850 1.0
Ta Ta6 1 0.50000000 0.89298750 0.17035600 1.0
Ta Ta7 1 0.50000000 0.10701250 0.82964400 1.0
Ta Ta8 1 0.74462300 0.00000000 0.00000000 1.0
Ta Ta9 1 0.25537700 0.00000000 0.00000000 1.0
Ta Ta10 1 0.50000000 0.39298750 0.32964400 1.0
Ta Ta11 1 0.50000000 0.60701250 0.67035600 1.0
Ta Ta12 1 0.00000000 0.68095750 0.60167850 1.0
Ta Ta13 1 0.00000000 0.31904250 0.39832150 1.0
Ta Ta14 1 0.00000000 0.68095750 0.39832150 1.0
Ta Ta15 1 0.00000000 0.31904250 0.60167850 1.0
Ta Ta16 1 0.50000000 0.39298750 0.67035600 1.0
Ta Ta17 1 0.50000000 0.60701250 0.32964400 1.0
Ta Ta18 1 0.74462300 0.50000000 0.50000000 1.0
Ta Ta19 1 0.25537700 0.50000000 0.50000000 1.0
Ta Ta20 1 0.00000000 0.89298750 0.32964400 1.0
Ta Ta21 1 0.00000000 0.10701250 0.67035600 1.0
Ta Ta22 1 0.50000000 0.18095750 0.60167850 1.0
Ta Ta23 1 0.50000000 0.81904250 0.39832150 1.0
Ta Ta24 1 0.50000000 0.18095750 0.39832150 1.0
Ta Ta25 1 0.50000000 0.81904250 0.60167850 1.0
Ta Ta26 1 0.00000000 0.89298750 0.67035600 1.0
Ta Ta27 1 0.00000000 0.10701250 0.32964400 1.0
Ta Ta28 1 0.24462300 0.00000000 0.50000000 1.0
Ta Ta29 1 0.75537700 0.00000000 0.50000000 1.0
Ta Ta30 1 0.00000000 0.39298750 0.82964400 1.0
Ta Ta31 1 0.00000000 0.60701250 0.17035600 1.0
Ta Ta32 1 0.50000000 0.68095750 0.10167850 1.0
Ta Ta33 1 0.50000000 0.31904250 0.89832150 1.0
Ta Ta34 1 0.50000000 0.68095750 0.89832150 1.0
Ta Ta35 1 0.50000000 0.31904250 0.10167850 1.0
Ta Ta36 1 0.00000000 0.39298750 0.17035600 1.0
Ta Ta37 1 0.00000000 0.60701250 0.82964400 1.0
Ta Ta38 1 0.24462300 0.50000000 0.00000000 1.0
Ta Ta39 1 0.75537700 0.50000000 0.00000000 1.0
Ga Ga40 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga41 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga42 1 0.50000000 0.16648700 0.00000000 1.0
Ga Ga43 1 0.50000000 0.83351300 0.00000000 1.0
Ga Ga44 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga45 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga46 1 0.50000000 0.66648700 0.50000000 1.0
Ga Ga47 1 0.50000000 0.33351300 0.50000000 1.0
Ga Ga48 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga49 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga50 1 0.00000000 0.16648700 0.50000000 1.0
Ga Ga51 1 0.00000000 0.83351300 0.50000000 1.0
Ga Ga52 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga53 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga54 1 0.00000000 0.66648700 0.00000000 1.0
Ga Ga55 1 0.00000000 0.33351300 0.00000000 1.0
Sn Sn56 1 0.00000000 0.00000000 0.82988900 1.0
Sn Sn57 1 0.00000000 0.00000000 0.17011100 1.0
Sn Sn58 1 0.00000000 0.50000000 0.32988900 1.0
Sn Sn59 1 0.00000000 0.50000000 0.67011100 1.0
Sn Sn60 1 0.50000000 0.00000000 0.32988900 1.0
Sn Sn61 1 0.50000000 0.00000000 0.67011100 1.0
Sn Sn62 1 0.50000000 0.50000000 0.82988900 1.0
Sn Sn63 1 0.50000000 0.50000000 0.17011100 1.0
|
[
[
2.0554022093324638,
2.1086059868257734,
1.9701941016774793
],
[
5.279094376314072,
5.264786746195552,
8.462875385215344
],
[
3.170074551819593,
6.355237797482076,
6.646961134296942
],
[
4.164422033826942,
1.0181549355392499,
3.7861083525958836
],
[
4.164422033353205,
6.355237797482076,
3.786108352367158
],
[
3.1700745522933307,
1.018154935539249,
6.646961134525667
],
[
5.279099266258617,
2.1086059868257725,
8.462877084852765
],
[
2.0553973193879194,
5.264786746195552,
1.9701924020400599
],
[
2.4185404696767367,
3.6866963665106627,
4.782520980807295
],
[
4.9159561159697995,
3.6866963665106627,
5.65054850608553
],
[
6.112080487929699,
7.373392733021325,
2.1243776973580215
],
[
3.6672482924960246,
7.373392733021325,
1.2746266182884156
],
[
6.112080488039015,
6.141844438395705,
6.0662858224108005
],
[
1.222416097607521,
1.23154829462562,
4.366783664482024
],
[
4.499033992018103,
3.686696366510662,
2.8233910228621317
],
[
2.835462593628432,
3.6866963665106627,
7.609678464030693
]
] |
[
[
4.889664390867349,
0,
1.6995021581392125
],
[
2.444832194779187,
7.373392733021325,
0.8497510787536123
],
[
0,
0,
7.88381625
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
50,
50
] |
[
1,
1,
1
] | -0.173136
| 0
| 0.012114
| 69
| 69
|
[
"Ga",
"Sn",
"Ta"
] |
mp-1188274
|
mp-1188274
|
La5Pb3Se
|
# generated using pymatgen
data_La5Pb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76709441
_cell_length_b 9.76709441
_cell_length_c 7.20573600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000279
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3Se
_chemical_formula_sum 'La10 Pb6 Se2'
_cell_volume 595.30528426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75122600 0.75122600 0.75000000 1
La La1 1 0.24877400 0.00000000 0.75000000 1
La La2 1 0.00000000 0.24877400 0.75000000 1
La La3 1 0.24877400 0.24877400 0.25000000 1
La La4 1 0.75122600 0.00000000 0.25000000 1
La La5 1 0.00000000 0.75122600 0.25000000 1
La La6 1 0.66666700 0.33333300 0.00000000 1
La La7 1 0.33333300 0.66666700 0.00000000 1
La La8 1 0.33333300 0.66666700 0.50000000 1
La La9 1 0.66666700 0.33333300 0.50000000 1
Pb Pb10 1 0.39707100 0.39707100 0.75000000 1
Pb Pb11 1 0.60292900 0.00000000 0.75000000 1
Pb Pb12 1 0.00000000 0.60292900 0.75000000 1
Pb Pb13 1 0.60292900 0.60292900 0.25000000 1
Pb Pb14 1 0.39707100 0.00000000 0.25000000 1
Pb Pb15 1 0.00000000 0.39707100 0.25000000 1
Se Se16 1 0.00000000 0.00000000 0.00000000 1
Se Se17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_La5Pb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76709441
_cell_length_b 9.76709441
_cell_length_c 7.20573600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3Se
_chemical_formula_sum 'La10 Pb6 Se2'
_cell_volume 595.30530082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75122600 0.75122600 0.75000000 1.0
La La1 1 0.24877400 0.00000000 0.75000000 1.0
La La2 1 0.00000000 0.24877400 0.75000000 1.0
La La3 1 0.24877400 0.24877400 0.25000000 1.0
La La4 1 0.75122600 0.00000000 0.25000000 1.0
La La5 1 0.00000000 0.75122600 0.25000000 1.0
La La6 1 0.66666667 0.33333333 0.00000000 1.0
La La7 1 0.33333333 0.66666667 0.00000000 1.0
La La8 1 0.33333333 0.66666667 0.50000000 1.0
La La9 1 0.66666667 0.33333333 0.50000000 1.0
Pb Pb10 1 0.39707100 0.39707100 0.75000000 1.0
Pb Pb11 1 0.60292900 0.00000000 0.75000000 1.0
Pb Pb12 1 0.00000000 0.60292900 0.75000000 1.0
Pb Pb13 1 0.60292900 0.60292900 0.25000000 1.0
Pb Pb14 1 0.39707100 0.00000000 0.25000000 1.0
Pb Pb15 1 0.00000000 0.39707100 0.25000000 1.0
Se Se16 1 0.00000000 0.00000000 0.00000000 1.0
Se Se17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.801434,
2.104267726290941,
8.55219494008999
],
[
1.8014340000000015,
6.354283916127238,
3.6686479420431954
],
[
1.8014340000000024,
8.458551642418177,
-2.453747648360138
],
[
5.404302000000002,
6.354283916127237,
6.098447086796537
],
[
5.404302,
2.104267726290941,
1.214899674843328
],
[
5.404302000000003,
8.458551642418177,
2.4537484721331833
],
[
7.205736000000001,
2.8195172141393927,
4.8835473422955085
],
[
7.205736000000002,
5.639034428278785,
2.745910148322118e-7
],
[
3.602868000000002,
5.639034428278785,
2.7459101438812256e-7
],
[
3.602868000000001,
2.8195172141393927,
4.8835473422955085
],
[
1.801434000000002,
5.0999060832115495,
6.822662425574886
],
[
1.8014340000000013,
3.3586455592066278,
1.939115135784749
],
[
1.8014340000000033,
8.458551642418177,
1.0053176724134139
],
[
5.404302,
3.3586455592066278,
7.82797960131164
],
[
5.404302000000001,
5.0999060832115495,
2.9444324811017757
],
[
5.404302000000003,
8.458551642418177,
-1.005316848640367
],
[
0,
0,
0
],
[
3.602868,
0,
2.2061203819752132e-16
]
] |
[
[
7.205736,
0,
4.4122407639504263e-16
],
[
3.238414605641937e-15,
8.458551642418177,
-4.883546793113478
],
[
0,
0,
9.767094410000002
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82,
34,
34
] |
[
1,
1,
1
] | -1.00816
| 0
| 0
| 193
| 193
|
[
"La",
"Pb",
"Se"
] |
mp-864753
|
mp-864753
|
LiYb2Ga
|
# generated using pymatgen
data_LiYb2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24462090
_cell_length_b 5.24462090
_cell_length_c 5.24462090
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Ga
_chemical_formula_sum 'Li1 Yb2 Ga1'
_cell_volume 102.00637280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiYb2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41701401
_cell_length_b 7.41701401
_cell_length_c 7.41701401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Ga
_chemical_formula_sum 'Li4 Yb8 Ga4'
_cell_volume 408.02549225
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb4 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.541974932618806,
3.21166127483407,
7.866931349999999
],
[
1.5139916442062684,
1.0705537582780227,
2.622310449999999
],
[
3.0279832884125373,
2.1411075165560463,
5.244620899999998
]
] |
[
[
4.541974932618807,
0,
2.6223104499999996
],
[
1.5139916442062682,
4.282215033112094,
2.6223104499999996
],
[
0,
0,
5.2446209
]
] |
[
3,
70,
70,
31
] |
[
1,
1,
1
] | -0.257086
| 0
| 0.005739
| 225
| 225
|
[
"Ga",
"Li",
"Yb"
] |
mp-1103360
|
mp-1103360
|
Rb3NiO2
|
# generated using pymatgen
data_Rb3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33747300
_cell_length_b 6.33747300
_cell_length_c 7.57056100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NiO2
_chemical_formula_sum 'Rb6 Ni2 O4'
_cell_volume 304.06071143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Rb Rb1 1 0.50000000 0.00000000 0.75000000 1
Rb Rb2 1 0.00000000 0.50000000 0.75000000 1
Rb Rb3 1 0.50000000 0.00000000 0.25000000 1
Rb Rb4 1 0.00000000 0.00000000 0.50000000 1
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.69999300 0.69999300 0.50000000 1
O O9 1 0.30000700 0.30000700 0.50000000 1
O O10 1 0.80000700 0.19999300 0.00000000 1
O O11 1 0.19999300 0.80000700 0.00000000 1
|
# generated using pymatgen
data_Rb3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33747300
_cell_length_b 6.33747300
_cell_length_c 7.57056100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NiO2
_chemical_formula_sum 'Rb6 Ni2 O4'
_cell_volume 304.06071143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb4 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.69999300 0.69999300 0.50000000 1.0
O O9 1 0.30000700 0.30000700 0.50000000 1.0
O O10 1 0.80000700 0.19999300 0.00000000 1.0
O O11 1 0.19999300 0.80000700 0.00000000 1.0
|
[
[
-1.9402915060331937e-16,
3.1687365,
1.8926402500000001
],
[
3.1687365,
0,
5.67792075
],
[
-1.9402915060331937e-16,
3.1687365,
5.67792075
],
[
3.1687365,
0,
1.8926402500000001
],
[
0,
0,
3.7852805
],
[
3.1687365,
3.1687365,
3.8805830120663873e-16
],
[
3.1687365,
3.1687365,
3.7852805000000003
],
[
0,
0,
0
],
[
4.436186737689,
4.436186737689,
3.7852805000000003
],
[
1.901286262311,
1.9012862623110003,
3.7852805000000003
],
[
5.070022762311,
1.267450237689,
3.8805830120663873e-16
],
[
1.2674502376889998,
5.070022762311,
3.8805830120663873e-16
]
] |
[
[
6.337473,
0,
3.8805830120663873e-16
],
[
-3.8805830120663873e-16,
6.337473,
3.8805830120663873e-16
],
[
0,
0,
7.570561
]
] |
[
37,
37,
37,
37,
37,
37,
28,
28,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.067844
| 1.3146
| 0.02602
| 136
| 136
|
[
"Ni",
"O",
"Rb"
] |
mp-1104429
|
mp-1104429
|
MgAlH5
|
# generated using pymatgen
data_MgAlH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88532884
_cell_length_b 6.88532884
_cell_length_c 4.27319100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.78474442
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlH5
_chemical_formula_sum 'Mg2 Al2 H10'
_cell_volume 125.32103179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67926100 0.32073900 0.75000000 1
Mg Mg1 1 0.32073900 0.67926100 0.25000000 1
Al Al2 1 0.09091700 0.90908300 0.25000000 1
Al Al3 1 0.90908300 0.09091700 0.75000000 1
H H4 1 0.21702700 0.40121000 0.52960300 1
H H5 1 0.59879000 0.78297300 0.97039700 1
H H6 1 0.78297300 0.59879000 0.02960300 1
H H7 1 0.40121000 0.21702700 0.47039700 1
H H8 1 0.96080100 0.35017000 0.97051800 1
H H9 1 0.64983000 0.03919900 0.52948200 1
H H10 1 0.03919900 0.64983000 0.47051800 1
H H11 1 0.35017000 0.96080100 0.02948200 1
H H12 1 0.16442400 0.16442400 0.00000000 1
H H13 1 0.83557600 0.83557600 0.50000000 1
|
# generated using pymatgen
data_MgAlH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50773800
_cell_length_b 13.01196799
_cell_length_c 4.27319100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlH5
_chemical_formula_sum 'Mg4 Al4 H20'
_cell_volume 250.64206334
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.32073900 0.25000000 1.0
Mg Mg1 1 0.50000000 0.17926100 0.75000000 1.0
Mg Mg2 1 0.50000000 0.82073900 0.25000000 1.0
Mg Mg3 1 0.00000000 0.67926100 0.75000000 1.0
Al Al4 1 0.50000000 0.40908300 0.75000000 1.0
Al Al5 1 0.00000000 0.09091700 0.25000000 1.0
Al Al6 1 0.00000000 0.90908300 0.75000000 1.0
Al Al7 1 0.50000000 0.59091700 0.25000000 1.0
H H8 1 0.69088150 0.09209150 0.47039700 1.0
H H9 1 0.30911850 0.09209150 0.02960300 1.0
H H10 1 0.80911850 0.40790850 0.97039700 1.0
H H11 1 0.19088150 0.40790850 0.52960300 1.0
H H12 1 0.84451450 0.19468450 0.02948200 1.0
H H13 1 0.15548550 0.19468450 0.47051800 1.0
H H14 1 0.65548550 0.30531550 0.52948200 1.0
H H15 1 0.34451450 0.30531550 0.97051800 1.0
H H16 1 0.83557600 0.00000000 0.00000000 1.0
H H17 1 0.16442400 0.00000000 0.50000000 1.0
H H18 1 0.19088150 0.59209150 0.47039700 1.0
H H19 1 0.80911850 0.59209150 0.02960300 1.0
H H20 1 0.30911850 0.90790850 0.97039700 1.0
H H21 1 0.69088150 0.90790850 0.52960300 1.0
H H22 1 0.34451450 0.69468450 0.02948200 1.0
H H23 1 0.65548550 0.69468450 0.47051800 1.0
H H24 1 0.15548550 0.80531550 0.52948200 1.0
H H25 1 0.84451450 0.80531550 0.97051800 1.0
H H26 1 0.33557600 0.50000000 0.00000000 1.0
H H27 1 0.66442400 0.50000000 0.50000000 1.0
|
[
[
1.0682977500000002,
1.366151113492831,
3.9435110412451153
],
[
3.20489325,
2.893234597296411,
1.4662381767556747
],
[
3.20489325,
3.872135140121416,
4.291917606201531
],
[
1.06829775,
0.3872505706678261,
1.1178316117992573
],
[
2.010096226827,
3.334984008133785,
0.112821518362133
],
[
0.12649927317300047,
1.7089081410257514,
0.6761432215954171
],
[
4.146691726826999,
0.9244017026554575,
5.296927699638657
],
[
2.2630947731730005,
2.55047756976349,
4.733605996405373
],
[
0.12598221706199958,
0.16696366047722788,
2.6230923594992124
],
[
2.0106132829380003,
1.4915090943470692,
2.164229888866496
],
[
2.2625777170620003,
4.092422050312014,
2.7866568585015776
],
[
4.147208782938001,
2.7678766164421735,
3.245519329134293
],
[
4.273191000000001,
3.5590404746784317,
5.652369921768388
],
[
2.1365954999999994,
0.7003452361108108,
6.642708136232401
]
] |
[
[
4.273191,
0,
2.6165748401476386e-16
],
[
6.849614635229198e-16,
4.259385710789242,
-1.4755796219992097
],
[
0,
0,
6.88532884
]
] |
[
12,
12,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.194968
| 3.4207
| 0.011737
| 20
| 20
|
[
"Al",
"H",
"Mg"
] |
mp-10838
|
mp-10838
|
NaYb(PS3)2
|
# generated using pymatgen
data_NaYb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32236700
_cell_length_b 7.34485249
_cell_length_c 9.87572317
_cell_angle_alpha 87.28203634
_cell_angle_beta 75.24000696
_cell_angle_gamma 87.97242783
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb(PS3)2
_chemical_formula_sum 'Na2 Yb2 P4 S12'
_cell_volume 512.87959287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52388700 0.37250600 0.32964900 1
Na Na1 1 0.47611300 0.62749400 0.67035100 1
Yb Yb2 1 0.95089000 0.11700200 0.71750800 1
Yb Yb3 1 0.04911000 0.88299800 0.28249200 1
P P4 1 0.73471300 0.03008500 0.05993900 1
P P5 1 0.26528700 0.96991500 0.94006100 1
P P6 1 0.05392000 0.60522000 0.55895200 1
P P7 1 0.94608000 0.39478000 0.44104800 1
S S8 1 0.66851800 0.00310600 0.26619000 1
S S9 1 0.67062100 0.25552100 0.96753600 1
S S10 1 0.91267800 0.51620200 0.26143600 1
S S11 1 0.33148200 0.99689400 0.73381000 1
S S12 1 0.84992600 0.80847300 0.57550400 1
S S13 1 0.08732200 0.48379800 0.73856400 1
S S14 1 0.15007400 0.19152700 0.42449600 1
S S15 1 0.85590600 0.82767900 0.94515300 1
S S16 1 0.29904800 0.69697300 0.42669200 1
S S17 1 0.70095200 0.30302700 0.57330800 1
S S18 1 0.14409400 0.17232100 0.05484700 1
S S19 1 0.32937900 0.74447900 0.03246400 1
|
# generated using pymatgen
data_NaYb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32236700
_cell_length_b 7.34485249
_cell_length_c 9.87572317
_cell_angle_alpha 87.28203634
_cell_angle_beta 75.24000696
_cell_angle_gamma 87.97242783
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb(PS3)2
_chemical_formula_sum 'Na2 Yb2 P4 S12'
_cell_volume 512.87959270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52388700 0.37250600 0.32964900 1.0
Na Na1 1 0.47611300 0.62749400 0.67035100 1.0
Yb Yb2 1 0.95089000 0.11700200 0.71750800 1.0
Yb Yb3 1 0.04911000 0.88299800 0.28249200 1.0
P P4 1 0.73471300 0.03008500 0.05993900 1.0
P P5 1 0.26528700 0.96991500 0.94006100 1.0
P P6 1 0.05392000 0.60522000 0.55895200 1.0
P P7 1 0.94608000 0.39478000 0.44104800 1.0
S S8 1 0.66851800 0.00310600 0.26619000 1.0
S S9 1 0.67062100 0.25552100 0.96753600 1.0
S S10 1 0.91267800 0.51620200 0.26143600 1.0
S S11 1 0.33148200 0.99689400 0.73381000 1.0
S S12 1 0.84992600 0.80847300 0.57550400 1.0
S S13 1 0.08732200 0.48379800 0.73856400 1.0
S S14 1 0.15007400 0.19152700 0.42449600 1.0
S S15 1 0.85590600 0.82767900 0.94515300 1.0
S S16 1 0.29904800 0.69697300 0.42669200 1.0
S S17 1 0.70095200 0.30302700 0.57330800 1.0
S S18 1 0.14409400 0.17232100 0.05484700 1.0
S S19 1 0.32937900 0.74447900 0.03246400 1.0
|
[
[
3.775429892249593,
2.73212858743225,
4.362586155471653
],
[
3.48227975232754,
4.602326662771102,
7.726951062033081
],
[
6.753710668924255,
0.8581459331842926,
8.900569040514618
],
[
0.5039989756528773,
6.476309317019059,
3.188968176990114
],
[
5.207635866111211,
0.22065708620236785,
1.9730439372125013
],
[
2.0500737784659218,
7.1137981640009835,
10.116493280292232
],
[
0.4888990638222154,
4.438959006528072,
5.831436432288451
],
[
6.768810580754917,
2.895496243675279,
6.258100785216281
],
[
4.734151817395378,
0.02278081800713161,
3.8770368425264654
],
[
4.793712404059092,
1.8741073399872106,
10.895172640714767
],
[
6.5537877099791135,
3.786060469065471,
4.464280253090182
],
[
2.5235578271817545,
7.311674432196219,
8.212500374978266
],
[
6.1611802050963735,
5.929709039497654,
7.550658633641325
],
[
0.7039219345980189,
3.548394781137881,
7.62525696441455
],
[
1.0965294394807596,
1.4047462107056974,
4.538878583863408
],
[
6.206921909163721,
6.07057458703306,
11.219054921280636
],
[
2.240824195806901,
5.1119172790999805,
5.0145220933944685
],
[
5.016885448770232,
2.222537971103371,
7.075015124110265
],
[
1.0507877354134116,
1.2638806631702917,
0.8704822962240971
],
[
2.4639972405180415,
5.460347910216141,
1.1943645767899644
]
] |
[
[
7.080740009556969,
0,
1.8655238941777668
],
[
0.17696963502016383,
7.3344552502033515,
0.34829015332696545
],
[
0,
0,
9.87572317
]
] |
[
11,
11,
70,
70,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.093659
| 1.7542
| 0
| 2
| 2
|
[
"Na",
"P",
"S",
"Yb"
] |
mp-1226539
|
mp-1226539
|
CeSiAg
|
# generated using pymatgen
data_CeSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06683500
_cell_length_b 4.38411847
_cell_length_c 4.38398292
_cell_angle_alpha 120.00197230
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiAg
_chemical_formula_sum 'Ce1 Si1 Ag1'
_cell_volume 67.69080631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99995800 0.99997900 1
Si Si1 1 0.50000000 0.66664900 0.33334700 1
Ag Ag2 1 0.50000000 0.33329300 0.66667400 1
|
# generated using pymatgen
data_CeSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38395146
_cell_length_b 4.38395146
_cell_length_c 4.06683500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiAg
_chemical_formula_sum 'Ce1 Si1 Ag1'
_cell_volume 67.68908729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Si Si1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.066835,
3.796485393155701,
-2.1918582206403774
],
[
2.0334175,
1.2655217070077478,
2.1920802069830176
],
[
2.0334175,
2.531043414015495,
0.00021877007765829312
]
] |
[
[
4.066835,
0,
2.4902182327052134e-16
],
[
-2.3247256616077987e-16,
3.7965651210232427,
-2.1919963190509475
],
[
0,
0,
4.38411847
]
] |
[
58,
14,
47
] |
[
1,
1,
1
] | -0.390577
| 0
| 0.032674
| 187
| 187
|
[
"Ag",
"Ce",
"Si"
] |
mp-1206166
|
mp-1206166
|
ErCdAu
|
# generated using pymatgen
data_ErCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89538836
_cell_length_b 7.89538836
_cell_length_c 3.77304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000304
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdAu
_chemical_formula_sum 'Er3 Cd3 Au3'
_cell_volume 203.69011015
_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 0.59666700 0.00000000 0.00000000 1
Er Er1 1 0.00000000 0.59666700 0.00000000 1
Er Er2 1 0.40333300 0.40333300 0.00000000 1
Cd Cd3 1 0.26699100 0.00000000 0.50000000 1
Cd Cd4 1 0.00000000 0.26699100 0.50000000 1
Cd Cd5 1 0.73300900 0.73300900 0.50000000 1
Au Au6 1 0.33333300 0.66666700 0.50000000 1
Au Au7 1 0.66666700 0.33333300 0.50000000 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ErCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89538836
_cell_length_b 7.89538836
_cell_length_c 3.77304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdAu
_chemical_formula_sum 'Er3 Cd3 Au3'
_cell_volume 203.69011624
_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 0.59666700 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.59666700 0.00000000 1.0
Er Er2 1 0.40333300 0.40333300 0.00000000 1.0
Cd Cd3 1 0.26699100 0.00000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.26699100 0.50000000 1.0
Cd Cd5 1 0.73300900 0.73300900 0.50000000 1.0
Au Au6 1 0.33333333 0.66666667 0.50000000 1.0
Au Au7 1 0.66666667 0.33333333 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.773048000000001,
2.757832416293457,
1.5922354830270404
],
[
2.6178246922288046e-15,
6.837606683047151,
0.763223869385924
],
[
3.773048000000002,
4.079774266753695,
5.539929733166645
],
[
1.886524000000002,
5.01202723713371,
2.893695629115812
],
[
1.886524,
9.261078969778079e-17,
2.10799763362476
],
[
1.8865240000000008,
1.8255794459134427,
6.841389640049233
],
[
1.8865240000000019,
4.5584044553647685,
2.418598691712202e-7
],
[
1.886524000000001,
2.2792022276823847,
3.947694300929935
],
[
0,
0,
0
]
] |
[
[
3.773048,
0,
2.3103255781146616e-16
],
[
2.6178246922288046e-15,
6.837606683047151,
-3.9476938172101956
],
[
0,
0,
7.89538836
]
] |
[
68,
68,
68,
48,
48,
48,
79,
79,
79
] |
[
1,
1,
1
] | -0.643372
| 0
| 0
| 189
| 189
|
[
"Au",
"Cd",
"Er"
] |
mp-1223308
|
mp-1223308
|
La2NiSn4
|
# generated using pymatgen
data_La2NiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20913526
_cell_length_b 9.20913526
_cell_length_c 4.52907900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.39214524
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2NiSn4
_chemical_formula_sum 'La2 Ni1 Sn4'
_cell_volume 183.91316693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10954600 0.89045400 0.50000000 1
La La1 1 0.89790200 0.10209800 0.00000000 1
Ni Ni2 1 0.31494900 0.68505100 0.50000000 1
Sn Sn3 1 0.45520600 0.54479400 0.50000000 1
Sn Sn4 1 0.55836300 0.44163700 0.00000000 1
Sn Sn5 1 0.74457100 0.25542900 0.50000000 1
Sn Sn6 1 0.24674100 0.75325900 0.00000000 1
|
# generated using pymatgen
data_La2NiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55051800
_cell_length_b 17.84728200
_cell_length_c 4.52907900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2NiSn4
_chemical_formula_sum 'La4 Ni2 Sn8'
_cell_volume 367.82633390
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39045400 0.50000000 1.0
La La1 1 0.00000000 0.10209800 0.00000000 1.0
La La2 1 0.00000000 0.89045400 0.50000000 1.0
La La3 1 0.50000000 0.60209800 0.00000000 1.0
Ni Ni4 1 0.50000000 0.18505100 0.50000000 1.0
Ni Ni5 1 0.00000000 0.68505100 0.50000000 1.0
Sn Sn6 1 0.50000000 0.04479400 0.50000000 1.0
Sn Sn7 1 0.00000000 0.44163700 0.00000000 1.0
Sn Sn8 1 0.00000000 0.25542900 0.50000000 1.0
Sn Sn9 1 0.50000000 0.25325900 0.00000000 1.0
Sn Sn10 1 0.00000000 0.54479400 0.50000000 1.0
Sn Sn11 1 0.50000000 0.94163700 0.00000000 1.0
Sn Sn12 1 0.50000000 0.75542900 0.50000000 1.0
Sn Sn13 1 0.00000000 0.75325900 0.00000000 1.0
|
[
[
2.2645395000000006,
3.9264092505386197,
6.190371599328255
],
[
7.23969847441822e-17,
0.4501956661000929,
1.765682282659966
],
[
2.2645395000000006,
3.0206957164443438,
2.63813318226617
],
[
2.2645395000000006,
2.402239982343767,
0.21252935144638355
],
[
3.1316173824625633e-16,
1.9473747124277325,
7.637667988276938
],
[
2.2645395,
1.1263005034014437,
4.4173878016959405
],
[
5.341307403809844e-16,
3.32145524154136,
3.8177219806331406
]
] |
[
[
4.529079,
0,
2.773261050217748e-16
],
[
7.090930747339021e-16,
4.409446473976892,
-1.124275704626881
],
[
0,
0,
9.20913526
]
] |
[
57,
57,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.663095
| 0
| 0.009478
| 38
| 38
|
[
"La",
"Ni",
"Sn"
] |
mp-1216699
|
mp-1216699
|
Tl3In5Se8
|
# generated using pymatgen
data_Tl3In5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25757800
_cell_length_b 8.25757800
_cell_length_c 6.96263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3In5Se8
_chemical_formula_sum 'Tl3 In5 Se8'
_cell_volume 474.76539970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.00000000 0.00000000 0.50000000 1
In In3 1 0.50000000 0.00000000 0.50000000 1
In In4 1 0.00000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.50000000 0.50000000 1
In In6 1 0.50000000 0.00000000 0.00000000 1
In In7 1 0.00000000 0.00000000 0.00000000 1
Se Se8 1 0.17140000 0.67220700 0.24950000 1
Se Se9 1 0.67220700 0.17140000 0.75050000 1
Se Se10 1 0.32779300 0.82860000 0.75050000 1
Se Se11 1 0.82860000 0.32779300 0.24950000 1
Se Se12 1 0.67220700 0.82860000 0.24950000 1
Se Se13 1 0.17140000 0.32779300 0.75050000 1
Se Se14 1 0.82860000 0.67220700 0.75050000 1
Se Se15 1 0.32779300 0.17140000 0.24950000 1
|
# generated using pymatgen
data_Tl3In5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25757800
_cell_length_b 8.25757800
_cell_length_c 6.96263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3In5Se8
_chemical_formula_sum 'Tl3 In5 Se8'
_cell_volume 474.76539970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.50000000 0.50000000 1.0
In In4 1 0.50000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.00000000 1.0
In In7 1 0.00000000 0.00000000 0.00000000 1.0
Se Se8 1 0.67220700 0.17140000 0.24950000 1.0
Se Se9 1 0.17140000 0.67220700 0.75050000 1.0
Se Se10 1 0.82860000 0.32779300 0.75050000 1.0
Se Se11 1 0.32779300 0.82860000 0.24950000 1.0
Se Se12 1 0.82860000 0.67220700 0.24950000 1.0
Se Se13 1 0.32779300 0.17140000 0.75050000 1.0
Se Se14 1 0.67220700 0.82860000 0.75050000 1.0
Se Se15 1 0.17140000 0.32779300 0.24950000 1.0
|
[
[
3.481317999999999,
4.128789,
4.128789000000001
],
[
6.962636,
4.128789,
4.128789000000001
],
[
3.4813179999999995,
0,
2.1316924727570324e-16
],
[
3.4813179999999995,
4.128789,
4.659846589359434e-16
],
[
6.962636,
3.2433843992075854e-33,
4.128789
],
[
3.481318,
3.2433843992075854e-33,
4.128789
],
[
6.962636,
4.128789,
6.791539062116467e-16
],
[
0,
0,
0
],
[
1.737177682,
1.4153488691999998,
5.550801734646001
],
[
5.225458317999999,
5.550801734646,
1.4153488692000007
],
[
5.225458317999999,
2.706776265354,
6.842229130800001
],
[
1.7371776819999993,
6.842229130800001,
2.7067762653540006
],
[
1.7371776819999993,
5.550801734646,
6.842229130800001
],
[
5.2254583179999985,
1.4153488692,
2.7067762653540006
],
[
5.225458317999999,
6.842229130800001,
5.550801734646001
],
[
1.7371776819999996,
2.706776265354,
1.4153488692000002
]
] |
[
[
6.962636,
0,
4.263384945514065e-16
],
[
-5.056308233204802e-16,
8.257578,
5.056308233204802e-16
],
[
0,
0,
8.257578
]
] |
[
81,
81,
81,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.733669
| 0.5379
| 0.020257
| 89
| 89
|
[
"In",
"Se",
"Tl"
] |
mp-7896
|
mp-7896
|
Cs2O2
|
# generated using pymatgen
data_Cs2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49975130
_cell_length_b 5.49975130
_cell_length_c 5.49975130
_cell_angle_alpha 132.90168758
_cell_angle_beta 106.53789612
_cell_angle_gamma 91.98329398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2O2
_chemical_formula_sum 'Cs2 O2'
_cell_volume 110.46533767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25627600 0.25627600 0.00000000 1
Cs Cs1 1 0.74372400 0.74372400 0.00000000 1
O O2 1 0.61535100 0.00000000 0.61535100 1
O O3 1 0.38464900 0.00000000 0.38464900 1
|
# generated using pymatgen
data_Cs2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39469400
_cell_length_b 6.57835800
_cell_length_c 7.64205000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2O2
_chemical_formula_sum 'Cs4 O4'
_cell_volume 220.93067509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.75627600 1.0
Cs Cs1 1 0.50000000 0.50000000 0.24372400 1.0
Cs Cs2 1 0.00000000 0.00000000 0.25627600 1.0
Cs Cs3 1 0.00000000 0.00000000 0.74372400 1.0
O O4 1 0.00000000 0.38464900 0.00000000 1.0
O O5 1 0.00000000 0.61535100 0.00000000 1.0
O O6 1 0.50000000 0.88464900 0.50000000 1.0
O O7 1 0.50000000 0.11535100 0.50000000 1.0
|
[
[
2.307702854554028,
3.7079215983313443,
5.704576789504012
],
[
3.435666242726191,
1.2776934931963515,
3.1165128866318987
],
[
1.0551273500723692,
3.067903232186659,
3.078806580810046
],
[
0.6595482579503187,
1.9177118593410367,
3.9864459418438685
]
] |
[
[
4.028693489257532,
0,
1.7558371534819959
],
[
1.7146756080226868,
4.985615091527696,
1.5655012233259358
],
[
0,
0,
5.499751299327978
]
] |
[
55,
55,
8,
8
] |
[
1,
1,
1
] | -1.23051
| 1.7111
| 0
| 71
| 71
|
[
"Cs",
"O"
] |
mp-1070103
|
mp-1070103
|
Hf2Pt3
|
# generated using pymatgen
data_Hf2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77899273
_cell_length_b 7.77899273
_cell_length_c 7.77899273
_cell_angle_alpha 154.11992897
_cell_angle_beta 154.11992897
_cell_angle_gamma 36.92531362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Pt3
_chemical_formula_sum 'Hf2 Pt3'
_cell_volume 89.55924119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88915000 0.88915000 0.00000000 1
Hf Hf1 1 0.11085000 0.11085000 0.00000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.30534500 0.30534500 0.00000000 1
Pt Pt4 1 0.69465500 0.69465500 0.00000000 1
|
# generated using pymatgen
data_Hf2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48391800
_cell_length_b 3.48391800
_cell_length_c 14.75722001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Pt3
_chemical_formula_sum 'Hf4 Pt6'
_cell_volume 179.11848259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.61085000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.88915000 1.0
Hf Hf2 1 0.00000000 0.00000000 0.11085000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.38915000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt5 1 0.00000000 0.00000000 0.69465500 1.0
Pt Pt6 1 0.50000000 0.50000000 0.80534500 1.0
Pt Pt7 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt8 1 0.50000000 0.50000000 0.19465500 1.0
Pt Pt9 1 0.00000000 0.00000000 0.30534500 1.0
|
[
[
2.8596752837596946,
3.014848762732006,
4.66703531924219
],
[
0.3565146546755465,
0.37586007462052845,
1.5516416906691748
],
[
1.6080949692176205,
1.6953544186762672,
6.998834869955683
],
[
0.9820475167515088,
1.0353359899414094,
4.274118466733235
],
[
2.2341424216837322,
2.355372847411125,
1.9445585431781298
]
] |
[
[
3.395443763774628,
0,
-0.7801578602504845
],
[
-0.17925382533938722,
3.3907088373525354,
-0.7801578598381479
],
[
0,
0,
7.77899273
]
] |
[
72,
72,
78,
78,
78
] |
[
1,
1,
1
] | -1.11602
| 0
| 0.008876
| 139
| 139
|
[
"Hf",
"Pt"
] |
mp-2532
|
mp-2532
|
PrTe
|
# generated using pymatgen
data_PrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53653406
_cell_length_b 4.53653406
_cell_length_c 4.53653406
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTe
_chemical_formula_sum 'Pr1 Te1'
_cell_volume 66.01726544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41562799
_cell_length_b 6.41562799
_cell_length_c 6.41562799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTe
_chemical_formula_sum 'Pr4 Te4'
_cell_volume 264.06906099
_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 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.6191691607289065,
1.852032274626088,
4.53653406
]
] |
[
[
3.928753741093359,
0,
2.2682670299999996
],
[
1.3095845803644524,
3.704064549252176,
2.2682670299999996
],
[
0,
0,
4.53653406
]
] |
[
59,
52
] |
[
1,
1,
1
] | -1.648679
| 0
| 0
| 225
| 225
|
[
"Pr",
"Te"
] |
mp-619064
|
mp-619064
|
PrMnGeO5
|
# generated using pymatgen
data_PrMnGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72688100
_cell_length_b 5.79754182
_cell_length_c 7.04705895
_cell_angle_alpha 106.29111774
_cell_angle_beta 99.31602758
_cell_angle_gamma 107.21377249
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnGeO5
_chemical_formula_sum 'Pr2 Mn2 Ge2 O10'
_cell_volume 206.72722260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35019900 0.18835400 0.72055900 1
Pr Pr1 1 0.64980100 0.81164600 0.27944100 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Ge Ge4 1 0.69614800 0.83619900 0.76650000 1
Ge Ge5 1 0.30385200 0.16380100 0.23350000 1
O O6 1 0.93483300 0.58604400 0.26187400 1
O O7 1 0.27066300 0.85201000 0.07636500 1
O O8 1 0.06221200 0.16903600 0.36635000 1
O O9 1 0.72933700 0.14799000 0.92363500 1
O O10 1 0.57628400 0.24125700 0.43970800 1
O O11 1 0.32425200 0.36902200 0.08991500 1
O O12 1 0.67574800 0.63097800 0.91008500 1
O O13 1 0.93778800 0.83096400 0.63365000 1
O O14 1 0.06516700 0.41395600 0.73812600 1
O O15 1 0.42371600 0.75874300 0.56029200 1
|
# generated using pymatgen
data_PrMnGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72688100
_cell_length_b 5.79754182
_cell_length_c 7.04705895
_cell_angle_alpha 106.29111774
_cell_angle_beta 99.31602758
_cell_angle_gamma 107.21377249
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnGeO5
_chemical_formula_sum 'Pr2 Mn2 Ge2 O10'
_cell_volume 206.72722257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35019900 0.18835400 0.72055900 1.0
Pr Pr1 1 0.64980100 0.81164600 0.27944100 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.69614800 0.83619900 0.76650000 1.0
Ge Ge5 1 0.30385200 0.16380100 0.23350000 1.0
O O6 1 0.93483300 0.58604400 0.26187400 1.0
O O7 1 0.27066300 0.85201000 0.07636500 1.0
O O8 1 0.06221200 0.16903600 0.36635000 1.0
O O9 1 0.72933700 0.14799000 0.92363500 1.0
O O10 1 0.57628400 0.24125700 0.43970800 1.0
O O11 1 0.32425200 0.36902200 0.08991500 1.0
O O12 1 0.67574800 0.63097800 0.91008500 1.0
O O13 1 0.93778800 0.83096400 0.63365000 1.0
O O14 1 0.06516700 0.41395600 0.73812600 1.0
O O15 1 0.42371600 0.75874300 0.56029200 1.0
|
[
[
1.6013651519773187,
0.9777159600635723,
4.446841088086506
],
[
2.0445517692713953,
4.213126602683023,
0.04683677285543399
],
[
-1.0027146098827275,
2.595421281373298,
-0.813157163151472
],
[
-1.0027146098827275,
2.595421281373298,
2.710372311848528
],
[
2.257235405236078,
4.340577360126141,
3.3962725990763563
],
[
1.3886815160126362,
0.8502652026204551,
1.0974052618655843
],
[
4.107795105374473,
3.042062138842266,
0.02569715940176451
],
[
-0.17903544896704737,
4.422649771885728,
-1.0984100836442092
],
[
0.0125918125325001,
0.8774392634364335,
2.2491097004270344
],
[
3.8249523702157613,
0.7681927908608688,
5.59208794458615
],
[
2.7729565222552557,
1.2523271041605555,
2.172034739058162
],
[
1.0924127873798386,
1.9155351041898745,
-0.26711271178858675
],
[
2.5535041338688758,
3.2753074585567217,
4.760790572730527
],
[
3.6333251087162144,
4.3134032993101625,
2.244568160514907
],
[
-0.4618781841257583,
2.1487804239043298,
4.467980701540176
],
[
0.872960398993459,
3.93851545858604,
2.321643121883779
]
] |
[
[
5.651346141014169,
0,
-0.9270667627551156
],
[
-2.005429219765455,
5.190842562746596,
-1.626314326302944
],
[
0,
0,
7.04705895
]
] |
[
59,
59,
25,
25,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.676855
| 1.9293
| 0
| 2
| 2
|
[
"Ge",
"Mn",
"O",
"Pr"
] |
mp-19774
|
mp-19774
|
Eu(CdSb)2
|
# generated using pymatgen
data_Eu(CdSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76798960
_cell_length_b 4.76798960
_cell_length_c 7.70033300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999441
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CdSb)2
_chemical_formula_sum 'Eu1 Cd2 Sb2'
_cell_volume 151.60403527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.66666700 0.33333300 0.36603600 1
Cd Cd2 1 0.33333300 0.66666700 0.63396400 1
Sb Sb3 1 0.66666700 0.33333300 0.75623200 1
Sb Sb4 1 0.33333300 0.66666700 0.24376800 1
|
# generated using pymatgen
data_Eu(CdSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76798960
_cell_length_b 4.76798960
_cell_length_c 7.70033300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CdSb)2
_chemical_formula_sum 'Eu1 Cd2 Sb2'
_cell_volume 151.60402691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.36603600 1.0
Cd Cd2 1 0.33333333 0.66666667 0.63396400 1.0
Sb Sb3 1 0.66666667 0.33333333 0.75623200 1.0
Sb Sb4 1 0.33333333 0.66666667 0.24376800 1.0
|
[
[
0,
0,
0
],
[
1.4518760267049392e-15,
2.7528000015227194,
4.8817339100120005
],
[
2.383995001430442,
1.3764000007613593,
2.818599089988002
],
[
1.4518760267049392e-15,
2.7528000015227194,
1.8770947747440005
],
[
2.383995001430442,
1.3764000007613593,
5.823238225256
]
] |
[
[
4.767990002860882,
0,
1.3506616412402515e-15
],
[
-2.38399500143044,
4.129200002284079,
2.9195516010039345e-16
],
[
0,
0,
7.700333
]
] |
[
63,
48,
48,
51,
51
] |
[
1,
1,
1
] | -0.568565
| 0
| 0
| 164
| 164
|
[
"Eu",
"Cd",
"Sb"
] |
mp-1079595
|
mp-1079595
|
NdInNi2
|
# generated using pymatgen
data_NdInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08093600
_cell_length_b 5.17495400
_cell_length_c 7.15386900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInNi2
_chemical_formula_sum 'Nd2 In2 Ni4'
_cell_volume 151.08009903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.75000000 0.72348000 1
Nd Nd1 1 0.50000000 0.25000000 0.27652000 1
In In2 1 0.00000000 0.75000000 0.34398000 1
In In3 1 0.00000000 0.25000000 0.65602000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.75000000 0.10551200 1
Ni Ni7 1 0.50000000 0.25000000 0.89448800 1
|
# generated using pymatgen
data_NdInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08093600
_cell_length_b 5.17495400
_cell_length_c 7.15386900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInNi2
_chemical_formula_sum 'Nd2 In2 Ni4'
_cell_volume 151.08009903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.25000000 0.72348000 1.0
Nd Nd1 1 0.50000000 0.75000000 0.27652000 1.0
In In2 1 0.00000000 0.25000000 0.34398000 1.0
In In3 1 0.00000000 0.75000000 0.65602000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.25000000 0.10551200 1.0
Ni Ni7 1 0.50000000 0.75000000 0.89448800 1.0
|
[
[
2.0404679999999997,
3.8812154999999997,
5.17568114412
],
[
2.040468,
1.2937385,
1.9781878558800001
],
[
-2.376559069438047e-16,
3.8812154999999997,
2.4607878586200003
],
[
-7.921863564793489e-17,
1.2937385,
4.69308114138
],
[
0,
0,
0
],
[
-1.5843727129586979e-16,
2.587477,
1.5843727129586979e-16
],
[
2.0404679999999997,
3.8812154999999997,
0.7548190259280003
],
[
2.040468,
1.2937385,
6.399049974072
]
] |
[
[
4.080936,
0,
2.498852604962602e-16
],
[
-3.1687454259173957e-16,
5.174954,
3.1687454259173957e-16
],
[
0,
0,
7.153869
]
] |
[
60,
60,
49,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.405695
| 0
| 0
| 51
| 51
|
[
"In",
"Nd",
"Ni"
] |
mp-16733
|
mp-16733
|
Sc2GaC
|
# generated using pymatgen
data_Sc2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30887318
_cell_length_b 3.30887318
_cell_length_c 14.69670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaC
_chemical_formula_sum 'Sc4 Ga2 C2'
_cell_volume 139.35125870
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66666700 0.33333300 0.58448500 1
Sc Sc1 1 0.33333300 0.66666700 0.41551500 1
Sc Sc2 1 0.33333300 0.66666700 0.08448500 1
Sc Sc3 1 0.66666700 0.33333300 0.91551500 1
Ga Ga4 1 0.66666700 0.33333300 0.25000000 1
Ga Ga5 1 0.33333300 0.66666700 0.75000000 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30887318
_cell_length_b 3.30887318
_cell_length_c 14.69670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaC
_chemical_formula_sum 'Sc4 Ga2 C2'
_cell_volume 139.35123543
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66666667 0.33333333 0.58448500 1.0
Sc Sc1 1 0.33333333 0.66666667 0.41551500 1.0
Sc Sc2 1 0.33333333 0.66666667 0.08448500 1.0
Sc Sc3 1 0.66666667 0.33333333 0.91551500 1.0
Ga Ga4 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga5 1 0.33333333 0.66666667 0.75000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.2245293652112588e-16,
1.9103786642015754,
6.1067009625600015
],
[
1.6544369978608962,
0.9551893321007876,
8.59000303744
],
[
1.6544369978608962,
0.9551893321007876,
13.45505296256
],
[
-1.2245293652112588e-16,
1.9103786642015754,
1.2416510374400025
],
[
-1.2245293652112588e-16,
1.9103786642015754,
11.022528000000001
],
[
1.6544369978608962,
0.9551893321007876,
3.674176000000001
],
[
0,
0,
7.348352
],
[
0,
0,
0
]
] |
[
[
3.3088739957217927,
0,
9.373277165088856e-16
],
[
-1.6544369978608966,
2.865567996302363,
2.0261004743357623e-16
],
[
0,
0,
14.696704
]
] |
[
21,
21,
21,
21,
31,
31,
6,
6
] |
[
1,
1,
1
] | -0.534864
| 0
| 0.055556
| 194
| 194
|
[
"Sc",
"Ga",
"C"
] |
mp-1186177
|
mp-1186177
|
NaTbTl2
|
# generated using pymatgen
data_NaTbTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38349242
_cell_length_b 5.38349242
_cell_length_c 5.38349242
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTbTl2
_chemical_formula_sum 'Na1 Tb1 Tl2'
_cell_volume 110.32585988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaTbTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61340799
_cell_length_b 7.61340799
_cell_length_c 7.61340799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTbTl2
_chemical_formula_sum 'Na4 Tb4 Tl8'
_cell_volume 441.30343834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1081607978673094,
2.1978015771901647,
5.38349242
],
[
0,
0,
0
],
[
4.662241196800964,
3.2967023657852472,
8.075238629999998
],
[
1.554080398933656,
1.0989007885950808,
2.6917462099999985
]
] |
[
[
4.662241196800965,
0,
2.6917462099999994
],
[
1.5540803989336538,
4.395603154380329,
2.69174621
],
[
0,
0,
5.383492419999999
]
] |
[
11,
65,
81,
81
] |
[
1,
1,
1
] | -0.239544
| 0
| 0
| 225
| 225
|
[
"Na",
"Tb",
"Tl"
] |
mp-776172
|
mp-776172
|
AlCuO3
|
# generated using pymatgen
data_AlCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78166700
_cell_length_b 4.70912300
_cell_length_c 6.23274940
_cell_angle_alpha 85.48211893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuO3
_chemical_formula_sum 'Al4 Cu4 O12'
_cell_volume 198.42876063
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.19775600 0.51849200 0.74811100 1
Al Al1 1 0.69775600 0.48150800 0.75188900 1
Al Al2 1 0.30224400 0.51849200 0.24811100 1
Al Al3 1 0.80224400 0.48150800 0.25188900 1
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.60558100 0.85116800 0.75846200 1
O O9 1 0.89441900 0.85116800 0.25846200 1
O O10 1 0.18852000 0.69528100 0.00283700 1
O O11 1 0.31148000 0.69528100 0.50283700 1
O O12 1 0.94357100 0.66078400 0.66967100 1
O O13 1 0.55642900 0.66078400 0.16967100 1
O O14 1 0.44357100 0.33921600 0.83032900 1
O O15 1 0.05642900 0.33921600 0.33032900 1
O O16 1 0.68852000 0.30471900 0.49716300 1
O O17 1 0.81148000 0.30471900 0.99716300 1
O O18 1 0.10558100 0.14883200 0.74153800 1
O O19 1 0.39441900 0.14883200 0.24153800 1
|
# generated using pymatgen
data_AlCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70912300
_cell_length_b 6.78166700
_cell_length_c 6.23274940
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.51788107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuO3
_chemical_formula_sum 'Al4 Cu4 O12'
_cell_volume 198.42876054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.48150800 0.80224400 0.74811100 1.0
Al Al1 1 0.51849200 0.30224400 0.75188900 1.0
Al Al2 1 0.48150800 0.69775600 0.24811100 1.0
Al Al3 1 0.51849200 0.19775600 0.25188900 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.14883200 0.39441900 0.75846200 1.0
O O9 1 0.14883200 0.10558100 0.25846200 1.0
O O10 1 0.30471900 0.81148000 0.00283700 1.0
O O11 1 0.30471900 0.68852000 0.50283700 1.0
O O12 1 0.33921600 0.05642900 0.66967100 1.0
O O13 1 0.33921600 0.44357100 0.16967100 1.0
O O14 1 0.66078400 0.55642900 0.83032900 1.0
O O15 1 0.66078400 0.94357100 0.33032900 1.0
O O16 1 0.69528100 0.31148000 0.49716300 1.0
O O17 1 0.69528100 0.18852000 0.99716300 1.0
O O18 1 0.85116800 0.89441900 0.74153800 1.0
O O19 1 0.85116800 0.60558100 0.24153800 1.0
|
[
[
1.9001915612595606,
4.648300167478086,
5.440551660748
],
[
2.072498938300452,
4.671774328441811,
2.0497181607479993
],
[
2.145669061406223,
1.541608668838121,
4.7319488392519995
],
[
2.317976438447115,
1.5650828298018447,
1.3411153392520005
],
[
-0.24547750014666267,
3.106691498639966,
1.9082291506493968e-16
],
[
-0.24547750014666264,
3.1066914986399654,
3.3908335
],
[
0,
0,
0
],
[
-0.49095500029332534,
6.213382997279932,
3.3908335000000003
],
[
0.32849748290352365,
4.712614894882932,
2.674818316473
],
[
0.5739749830501863,
1.6059233962429658,
0.7160151835270003
],
[
1.4335664121011675,
0.01762736756328317,
5.503187137159999
],
[
1.1880889119545048,
3.124318866203249,
4.6693133628400005
],
[
1.2686315415665683,
4.1609224051714495,
0.38268268714299924
],
[
1.514109041713231,
1.0542309065314832,
3.0081508128570005
],
[
2.7040589579934435,
5.1591520907484485,
3.773516187143001
],
[
2.949536458140106,
2.0524605921084826,
6.398984312857
],
[
3.0300790877521697,
3.089064131076683,
2.11235363716
],
[
2.784601587605507,
6.195755629716649,
1.2784798628400007
],
[
3.6441930166564886,
4.607459601036966,
6.065651816473
],
[
3.889670516803151,
1.500768102397,
4.106848683527
]
] |
[
[
4.709123,
0,
2.8835062043705904e-16
],
[
-0.49095500029332534,
6.213382997279932,
3.8164583012987935e-16
],
[
0,
0,
6.781667
]
] |
[
13,
13,
13,
13,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.055903
| 0.3899
| 0.073937
| 14
| 14
|
[
"Al",
"Cu",
"O"
] |
mp-23265
|
mp-23265
|
GdCl3
|
# generated using pymatgen
data_GdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56146407
_cell_length_b 7.56146407
_cell_length_c 4.07412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCl3
_chemical_formula_sum 'Gd2 Cl6'
_cell_volume 201.73291532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Gd Gd1 1 0.66666700 0.33333300 0.75000000 1
Cl Cl2 1 0.39578100 0.30444500 0.25000000 1
Cl Cl3 1 0.09133600 0.39578100 0.75000000 1
Cl Cl4 1 0.30444500 0.90866400 0.75000000 1
Cl Cl5 1 0.69555500 0.09133600 0.25000000 1
Cl Cl6 1 0.90866400 0.60421900 0.25000000 1
Cl Cl7 1 0.60421900 0.69555500 0.75000000 1
|
# generated using pymatgen
data_GdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56146407
_cell_length_b 7.56146407
_cell_length_c 4.07412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCl3
_chemical_formula_sum 'Gd2 Cl6'
_cell_volume 201.73291640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Gd Gd1 1 0.66666667 0.33333333 0.75000000 1.0
Cl Cl2 1 0.39578100 0.30444500 0.25000000 1.0
Cl Cl3 1 0.09133600 0.39578100 0.75000000 1.0
Cl Cl4 1 0.30444500 0.90866400 0.75000000 1.0
Cl Cl5 1 0.69555500 0.09133600 0.25000000 1.0
Cl Cl6 1 0.90866400 0.60421900 0.25000000 1.0
Cl Cl7 1 0.60421900 0.69555500 0.75000000 1.0
|
[
[
3.055593750000002,
4.365613287688153,
4.952631059194316e-8
],
[
1.018531250000001,
2.182806643844077,
3.7807320597631557
],
[
3.0555937500000017,
3.956679742610473,
4.586440103133922
],
[
1.0185312500000019,
5.950313448665802,
-1.1333650975559275
],
[
1.0185312500000019,
4.554786225476899,
1.9390732399793142
],
[
3.055593750000001,
1.9936337060553302,
1.8416588693101514
],
[
3.0555937500000008,
0.5981064828664275,
4.914097206845392
],
[
1.018531250000001,
2.591740188921758,
-0.8057079938444557
]
] |
[
[
4.074125,
0,
2.4946820702881054e-16
],
[
2.507107557729365e-15,
6.54841993153223,
-3.780731960710535
],
[
0,
0,
7.56146407
]
] |
[
64,
64,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.700957
| 2.0064
| 0
| 176
| 176
|
[
"Gd",
"Cl"
] |
mp-27251
|
mp-27251
|
Bi2TeO6
|
# generated using pymatgen
data_Bi2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85045677
_cell_length_b 8.85045677
_cell_length_c 5.45762500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.10541731
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2TeO6
_chemical_formula_sum 'Bi4 Te2 O12'
_cell_volume 250.64082909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32680300 0.67319700 0.01109200 1
Bi Bi1 1 0.17319700 0.82680300 0.51109200 1
Bi Bi2 1 0.67319700 0.32680300 0.98890800 1
Bi Bi3 1 0.82680300 0.17319700 0.48890800 1
Te Te4 1 0.50000000 0.50000000 0.50000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.39081900 0.60918100 0.41546800 1
O O7 1 0.10918100 0.89081900 0.91546800 1
O O8 1 0.60918100 0.39081900 0.58453200 1
O O9 1 0.89081900 0.10918100 0.08453200 1
O O10 1 0.78215500 0.71784500 0.25000000 1
O O11 1 0.71784500 0.78215500 0.75000000 1
O O12 1 0.49960200 0.00039800 0.75000000 1
O O13 1 0.00039800 0.49960200 0.25000000 1
O O14 1 0.50039800 0.99960200 0.25000000 1
O O15 1 0.99960200 0.50039800 0.75000000 1
O O16 1 0.28215500 0.21784500 0.25000000 1
O O17 1 0.21784500 0.28215500 0.75000000 1
|
# generated using pymatgen
data_Bi2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45439400
_cell_length_b 16.83959400
_cell_length_c 5.45762500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2TeO6
_chemical_formula_sum 'Bi8 Te4 O24'
_cell_volume 501.28165840
_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 0.00000000 0.67319700 0.01109200 1.0
Bi Bi1 1 0.00000000 0.82680300 0.51109200 1.0
Bi Bi2 1 0.50000000 0.82680300 0.98890800 1.0
Bi Bi3 1 0.50000000 0.67319700 0.48890800 1.0
Bi Bi4 1 0.50000000 0.17319700 0.01109200 1.0
Bi Bi5 1 0.50000000 0.32680300 0.51109200 1.0
Bi Bi6 1 0.00000000 0.32680300 0.98890800 1.0
Bi Bi7 1 0.00000000 0.17319700 0.48890800 1.0
Te Te8 1 0.50000000 0.00000000 0.50000000 1.0
Te Te9 1 0.00000000 0.00000000 0.00000000 1.0
Te Te10 1 0.00000000 0.50000000 0.50000000 1.0
Te Te11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.00000000 0.60918100 0.41546800 1.0
O O13 1 0.00000000 0.89081900 0.91546800 1.0
O O14 1 0.50000000 0.89081900 0.58453200 1.0
O O15 1 0.50000000 0.60918100 0.08453200 1.0
O O16 1 0.75000000 0.96784500 0.25000000 1.0
O O17 1 0.25000000 0.53215500 0.75000000 1.0
O O18 1 0.25000000 0.75039800 0.75000000 1.0
O O19 1 0.75000000 0.74960200 0.25000000 1.0
O O20 1 0.25000000 0.74960200 0.25000000 1.0
O O21 1 0.75000000 0.75039800 0.75000000 1.0
O O22 1 0.25000000 0.96784500 0.25000000 1.0
O O23 1 0.75000000 0.53215500 0.75000000 1.0
O O24 1 0.50000000 0.10918100 0.41546800 1.0
O O25 1 0.50000000 0.39081900 0.91546800 1.0
O O26 1 0.00000000 0.39081900 0.58453200 1.0
O O27 1 0.00000000 0.10918100 0.08453200 1.0
O O28 1 0.25000000 0.46784500 0.25000000 1.0
O O29 1 0.75000000 0.03215500 0.75000000 1.0
O O30 1 0.75000000 0.25039800 0.75000000 1.0
O O31 1 0.25000000 0.24960200 0.25000000 1.0
O O32 1 0.75000000 0.24960200 0.25000000 1.0
O O33 1 0.25000000 0.25039800 0.75000000 1.0
O O34 1 0.75000000 0.46784500 0.25000000 1.0
O O35 1 0.25000000 0.03215500 0.75000000 1.0
|
[
[
1.6957759696822583,
0.0605359765,
5.235444825990066
],
[
0.8987166905476945,
2.7893484765,
2.774648144377505
],
[
3.493209350777648,
5.3970890234999995,
1.9342843447450757
],
[
4.2902686299122115,
2.6682765235000003,
4.395081026357638
],
[
2.594492660229953,
2.7288125,
-0.8403637996324286
],
[
0,
0,
0
],
[
2.0279540539568206,
2.2674685435,
6.260993049172168
],
[
0.5665386062731336,
4.9962810435,
1.7490999211954033
],
[
3.1610312665030857,
3.1901564565000005,
0.9087361215629741
],
[
4.622446714186774,
0.4613439565,
5.420629249539739
],
[
4.058590813324318,
1.36440625,
-0.7454166205243044
],
[
3.7248871673655417,
4.09321875,
7.074781991627017
],
[
2.5924274440724107,
4.09321875,
3.578488551363159
],
[
0.002065216157543358,
1.36440625,
4.431604419004413
],
[
2.5965578763874957,
1.36440625,
3.591240619371984
],
[
5.186920104302363,
4.09321875,
2.7381247517307297
],
[
1.464098153094365,
1.36440625,
0.09494717910812417
],
[
1.130394507135589,
4.09321875,
7.915145791259447
]
] |
[
[
5.188985320459906,
0,
-1.6807275992648578
],
[
8.776530375941452e-16,
5.457625,
3.341831493598287e-16
],
[
0,
0,
8.85045677
]
] |
[
83,
83,
83,
83,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.616919
| 1.4188
| 0
| 64
| 64
|
[
"Bi",
"O",
"Te"
] |
mp-1205484
|
mp-1205484
|
Pr2(CuSn2)3
|
# generated using pymatgen
data_Pr2(CuSn2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.47917605
_cell_length_b 13.47917605
_cell_length_c 13.47917605
_cell_angle_alpha 160.84317215
_cell_angle_beta 160.84317215
_cell_angle_gamma 27.22112208
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2(CuSn2)3
_chemical_formula_sum 'Pr2 Cu3 Sn6'
_cell_volume 263.61605079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99654800 0.99654800 0.00000000 1
Pr Pr1 1 0.68481100 0.68481100 0.00000000 1
Cu Cu2 1 0.58723400 0.08723400 0.50000000 1
Cu Cu3 1 0.08723400 0.58723400 0.50000000 1
Cu Cu4 1 0.23512500 0.23512500 0.00000000 1
Sn Sn5 1 0.78917500 0.28917500 0.50000000 1
Sn Sn6 1 0.28917500 0.78917500 0.50000000 1
Sn Sn7 1 0.90086200 0.40086200 0.50000000 1
Sn Sn8 1 0.40086200 0.90086200 0.50000000 1
Sn Sn9 1 0.13892900 0.13892900 0.00000000 1
Sn Sn10 1 0.53064600 0.53064600 0.00000000 1
|
# generated using pymatgen
data_Pr2(CuSn2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48579600
_cell_length_b 4.48579600
_cell_length_c 26.20129799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2(CuSn2)3
_chemical_formula_sum 'Pr4 Cu6 Sn12'
_cell_volume 527.23210103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49654800 1.0
Pr Pr1 1 0.50000000 0.50000000 0.18481100 1.0
Pr Pr2 1 0.00000000 0.00000000 0.99654800 1.0
Pr Pr3 1 0.00000000 0.00000000 0.68481100 1.0
Cu Cu4 1 0.50000000 0.00000000 0.08723400 1.0
Cu Cu5 1 0.00000000 0.50000000 0.08723400 1.0
Cu Cu6 1 0.00000000 0.00000000 0.23512500 1.0
Cu Cu7 1 0.00000000 0.50000000 0.58723400 1.0
Cu Cu8 1 0.50000000 0.00000000 0.58723400 1.0
Cu Cu9 1 0.50000000 0.50000000 0.73512500 1.0
Sn Sn10 1 0.50000000 0.00000000 0.28917500 1.0
Sn Sn11 1 0.00000000 0.50000000 0.28917500 1.0
Sn Sn12 1 0.50000000 0.00000000 0.40086200 1.0
Sn Sn13 1 0.00000000 0.50000000 0.40086200 1.0
Sn Sn14 1 0.00000000 0.00000000 0.13892900 1.0
Sn Sn15 1 0.50000000 0.50000000 0.03064600 1.0
Sn Sn16 1 0.00000000 0.50000000 0.78917500 1.0
Sn Sn17 1 0.50000000 0.00000000 0.78917500 1.0
Sn Sn18 1 0.00000000 0.50000000 0.90086200 1.0
Sn Sn19 1 0.50000000 0.00000000 0.90086200 1.0
Sn Sn20 1 0.50000000 0.50000000 0.63892900 1.0
Sn Sn21 1 0.00000000 0.00000000 0.53064600 1.0
|
[
[
4.282465367234781,
4.406201909352401,
11.898420780284116
],
[
2.9428380676108112,
3.0278677351673235,
3.959881038011509
],
[
2.586499939932109,
0.38570206087458647,
1.8482456664172
],
[
0.3118911574441434,
2.5964344638057053,
1.848245666316062
],
[
1.0104025791743882,
1.0395969124783586,
5.987576569036868
],
[
3.4543009276665266,
1.278577085235212,
6.990774959039737
],
[
1.1796921451785618,
3.489309488166332,
6.990774958938599
],
[
3.934253433185931,
1.7723972250075486,
9.834940676279592
],
[
1.659644650697966,
3.9831296279386676,
9.834940676178453
],
[
0.5970195424651508,
0.6142696840136347,
3.5378969703762806
],
[
2.280344867745124,
2.3462326133715723,
0.03399165251201423
]
] |
[
[
4.4232586052936815,
0,
-0.7464241752856402
],
[
-0.12595895968224882,
4.421464805862238,
-0.7464241754879162
],
[
0,
0,
13.47917605
]
] |
[
59,
59,
29,
29,
29,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.377361
| 0
| 0.00522
| 107
| 107
|
[
"Cu",
"Pr",
"Sn"
] |
mp-24074
|
mp-24074
|
Dy(HO)3
|
# generated using pymatgen
data_Dy(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35839560
_cell_length_b 6.35839560
_cell_length_c 3.54362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999582
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(HO)3
_chemical_formula_sum 'Dy2 H6 O6'
_cell_volume 124.07174311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Dy Dy1 1 0.33333300 0.66666700 0.25000000 1
H H2 1 0.71967300 0.86046300 0.75000000 1
H H3 1 0.85921000 0.71967300 0.25000000 1
H H4 1 0.14079000 0.28032700 0.75000000 1
H H5 1 0.28032700 0.13953700 0.25000000 1
H H6 1 0.86046300 0.14079000 0.25000000 1
H H7 1 0.13953700 0.85921000 0.75000000 1
O O8 1 0.91493000 0.60230600 0.25000000 1
O O9 1 0.60230600 0.68737600 0.75000000 1
O O10 1 0.08507000 0.39769400 0.75000000 1
O O11 1 0.39769400 0.31262400 0.25000000 1
O O12 1 0.68737600 0.08507000 0.25000000 1
O O13 1 0.31262400 0.91493000 0.75000000 1
|
# generated using pymatgen
data_Dy(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35839560
_cell_length_b 6.35839560
_cell_length_c 3.54362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(HO)3
_chemical_formula_sum 'Dy2 H6 O6'
_cell_volume 124.07173793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Dy Dy1 1 0.33333333 0.66666667 0.25000000 1.0
H H2 1 0.71967300 0.86046300 0.75000000 1.0
H H3 1 0.85921000 0.71967300 0.25000000 1.0
H H4 1 0.14079000 0.28032700 0.75000000 1.0
H H5 1 0.28032700 0.13953700 0.25000000 1.0
H H6 1 0.86046300 0.14079000 0.25000000 1.0
H H7 1 0.13953700 0.85921000 0.75000000 1.0
O O8 1 0.91493000 0.60230600 0.25000000 1.0
O O9 1 0.60230600 0.68737600 0.75000000 1.0
O O10 1 0.08507000 0.39769400 0.75000000 1.0
O O11 1 0.39769400 0.31262400 0.25000000 1.0
O O12 1 0.68737600 0.08507000 0.25000000 1.0
O O13 1 0.31262400 0.91493000 0.75000000 1.0
|
[
[
0.8859050000000007,
1.8355107829496016,
3.1791976660907495
],
[
2.6577150000000014,
3.671021565899203,
-2.6781850151079347e-7
],
[
0.8859050000000002,
1.5436296937557392,
0.003983422228264259
],
[
2.6577150000000005,
0.775264689394423,
5.023564838341549
],
[
0.8859050000000014,
4.731267659454381,
-1.844367440069302
],
[
2.6577150000000014,
3.9629026550930653,
3.1752139760439833
],
[
2.6577150000000005,
0.7683650043613157,
1.3388141838867154
],
[
0.8859050000000018,
4.738167344487489,
1.8403832143855328
],
[
2.657715,
0.46844070691656764,
4.10015414292462
],
[
0.8859050000000009,
2.189914875943076,
-0.7234393359459169
],
[
0.8859050000000015,
5.038091641932237,
-0.9209567446523722
],
[
2.6577150000000014,
3.316617472905728,
3.9026367342181647
],
[
2.6577150000000005,
1.7214741690265085,
1.5348021211294631
],
[
0.8859050000000015,
3.7850581798222955,
1.6443952771427846
]
] |
[
[
3.54362,
0,
2.169841445197272e-16
],
[
2.1082137390431225e-15,
5.506532348848804,
-3.1791982017277522
],
[
0,
0,
6.3583956
]
] |
[
66,
66,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.246505
| 3.7109
| 0.009428
| 176
| 176
|
[
"Dy",
"H",
"O"
] |
mp-1224528
|
mp-1224528
|
In5CuTe8
|
# generated using pymatgen
data_In5CuTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73241241
_cell_length_b 7.73241241
_cell_length_c 9.01705706
_cell_angle_alpha 89.95299567
_cell_angle_beta 89.95299567
_cell_angle_gamma 109.28922330
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuTe8
_chemical_formula_sum 'In5 Cu1 Te8'
_cell_volume 508.86596930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50954400 0.49045600 0.00000000 1
In In1 1 0.99002300 0.00997700 0.50000000 1
In In2 1 0.49981600 0.50018400 0.50000000 1
In In3 1 0.51025800 0.01039400 0.24314100 1
In In4 1 0.98960600 0.48974200 0.75685900 1
Cu Cu5 1 0.99944400 0.00055600 0.00000000 1
Te Te6 1 0.89484900 0.64256600 0.01613900 1
Te Te7 1 0.38502400 0.11057200 0.52210700 1
Te Te8 1 0.35743400 0.10515100 0.98386100 1
Te Te9 1 0.88942800 0.61497600 0.47789300 1
Te Te10 1 0.85339000 0.10435600 0.76820000 1
Te Te11 1 0.34116800 0.61562800 0.24771000 1
Te Te12 1 0.89564400 0.14661000 0.23180000 1
Te Te13 1 0.38437200 0.65883200 0.75229000 1
|
# generated using pymatgen
data_In5CuTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94866400
_cell_length_b 12.61278000
_cell_length_c 9.01705706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08123155
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuTe8
_chemical_formula_sum 'In10 Cu2 Te16'
_cell_volume 1017.73193835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.99045600 0.00000000 1.0
In In1 1 0.50000000 0.50997700 0.50000000 1.0
In In2 1 0.50000000 0.00018400 0.50000000 1.0
In In3 1 0.73967400 0.75006800 0.24314100 1.0
In In4 1 0.26032600 0.75006800 0.75685900 1.0
In In5 1 0.00000000 0.49045600 0.00000000 1.0
In In6 1 0.00000000 0.00997700 0.50000000 1.0
In In7 1 0.00000000 0.50018400 0.50000000 1.0
In In8 1 0.23967400 0.25006800 0.24314100 1.0
In In9 1 0.76032600 0.25006800 0.75685900 1.0
Cu Cu10 1 0.50000000 0.50055600 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00055600 0.00000000 1.0
Te Te12 1 0.23129250 0.87385850 0.01613900 1.0
Te Te13 1 0.75220200 0.86277400 0.52210700 1.0
Te Te14 1 0.76870750 0.87385850 0.98386100 1.0
Te Te15 1 0.24779800 0.86277400 0.47789300 1.0
Te Te16 1 0.52112700 0.62548300 0.76820000 1.0
Te Te17 1 0.52160200 0.13723000 0.24771000 1.0
Te Te18 1 0.47887300 0.62548300 0.23180000 1.0
Te Te19 1 0.47839800 0.13723000 0.75229000 1.0
Te Te20 1 0.73129250 0.37385850 0.01613900 1.0
Te Te21 1 0.25220200 0.36277400 0.52210700 1.0
Te Te22 1 0.26870750 0.37385850 0.98386100 1.0
Te Te23 1 0.74779800 0.36277400 0.47789300 1.0
Te Te24 1 0.02112700 0.12548300 0.76820000 1.0
Te Te25 1 0.02160200 0.63723000 0.24771000 1.0
Te Te26 1 0.97887300 0.12548300 0.23180000 1.0
Te Te27 1 0.97839800 0.63723000 0.75229000 1.0
|
[
[
2.687227846723755,
3.579511639652295,
0.006343518264960057
],
[
7.629779234714816,
0.0728154770842052,
4.5148720482649605
],
[
2.5871586659637695,
3.6505098316012923,
4.5148720482649605
],
[
3.9189744971990734,
0.07585888231063735,
2.1957190360971484
],
[
6.401087739120841,
3.574300629264591,
6.834025060432772
],
[
7.726690393425735,
0.004057873635242867,
0.006343518264960056
],
[
5.27802837544407,
4.6896612055817775,
0.15527890402466357
],
[
2.694728524245354,
0.8069913733742345,
4.711012432703462
],
[
2.4952382356971903,
0.7674271054306164,
8.874465192505257
],
[
5.306584311018862,
4.4883001739336645,
4.318731663826459
],
[
6.332203948445955,
0.7616249299989294,
6.932978712736193
],
[
1.065547901570912,
4.493058687621036,
2.239684657234441
],
[
6.5509995060036434,
1.0700087296096346,
2.096765383793728
],
[
1.2892626568301138,
4.808375904414261,
6.79005943929548
]
] |
[
[
7.73240980795108,
0,
0.006343518264960056
],
[
-2.5543069642513703,
7.298333876336093,
0.006343518264960057
],
[
0,
0,
9.01705706
]
] |
[
49,
49,
49,
49,
49,
29,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.543765
| 0.1441
| 0
| 5
| 5
|
[
"Cu",
"In",
"Te"
] |
mp-18963
|
mp-18963
|
Ba2Mn3(AsO)2
|
# generated using pymatgen
data_Ba2Mn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35867581
_cell_length_b 4.35867572
_cell_length_c 10.59935601
_cell_angle_alpha 101.86523436
_cell_angle_beta 101.86523224
_cell_angle_gamma 90.00000057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn3(AsO)2
_chemical_formula_sum 'Ba2 Mn3 As2 O2'
_cell_volume 192.66623903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58728900 0.58728800 0.17457700 1
Ba Ba1 1 0.41271200 0.41271200 0.82542300 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.75000000 0.24999900 0.50000000 1
Mn Mn4 1 0.25000000 0.75000100 0.50000000 1
As As5 1 0.17156000 0.17156000 0.34312100 1
As As6 1 0.82844100 0.82844000 0.65688000 1
O O7 1 0.99999900 0.50000000 0.00000000 1
O O8 1 0.49999900 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2Mn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35867577
_cell_length_b 4.35867577
_cell_length_c 20.28273369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn3(AsO)2
_chemical_formula_sum 'Ba4 Mn6 As4 O4'
_cell_volume 385.33247850
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58728800 1.0
Ba Ba1 1 0.50000000 0.50000000 0.91271200 1.0
Ba Ba2 1 0.50000000 0.50000000 0.08728800 1.0
Ba Ba3 1 0.00000000 0.00000000 0.41271200 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.25000000 1.0
As As10 1 0.50000000 0.50000000 0.67156000 1.0
As As11 1 0.00000000 0.00000000 0.82844000 1.0
As As12 1 0.00000000 0.00000000 0.17156000 1.0
As As13 1 0.50000000 0.50000000 0.32844000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.50000000 1.0
O O17 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.3945294920081115,
2.502667659543412,
0.7977598670630546
],
[
1.6827295430295244,
1.7587269216782213,
8.009217175906281
],
[
0,
0,
0
],
[
0.9251747116810971,
3.1960427398734854,
4.403488082257151
],
[
3.152084511645258,
1.0653475799578285,
4.403489856901181
],
[
0.6994988579018124,
0.7310841232702603,
3.3293603481052974
],
[
3.3777644426837665,
3.5303104579513733,
5.477626398030975
],
[
1.9444854402534624,
4.261386058440994,
9.25507335117161
],
[
-0.09414417140971501,
2.1306908985253377,
-0.44809360190125386
]
] |
[
[
4.265547942723224,
0,
-0.8961890316485668
],
[
-0.1882887193968689,
4.261390319831314,
-0.8961889961805001
],
[
0,
0,
10.599355966987398
]
] |
[
56,
56,
25,
25,
25,
33,
33,
8,
8
] |
[
1,
1,
1
] | -1.396441
| 0
| 0.049374
| 139
| 139
|
[
"Ba",
"Mn",
"As",
"O"
] |
mp-1027379
|
mp-1027379
|
Te2Mo3WS6
|
# generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27231842
_cell_length_b 3.27231842
_cell_length_c 39.05056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 362.13372709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33112700 1
Te Te1 1 0.33333300 0.66666700 0.23221100 1
Mo Mo2 1 0.33333300 0.66666700 0.09293800 1
Mo Mo3 1 0.66666700 0.33333300 0.28168800 1
Mo Mo4 1 0.66666700 0.33333300 0.65762600 1
W W5 1 0.33333300 0.66666700 0.47066800 1
S S6 1 0.33333300 0.66666700 0.69707300 1
S S7 1 0.66666700 0.33333300 0.05355100 1
S S8 1 0.66666700 0.33333300 0.43107400 1
S S9 1 0.66666700 0.33333300 0.13236200 1
S S10 1 0.66666700 0.33333300 0.51023900 1
S S11 1 0.33333300 0.66666700 0.61819100 1
|
# generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27231842
_cell_length_b 3.27231842
_cell_length_c 39.05056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 362.13375836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33112700 1.0
Te Te1 1 0.33333333 0.66666667 0.23221100 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09293800 1.0
Mo Mo3 1 0.66666667 0.33333333 0.28168800 1.0
Mo Mo4 1 0.66666667 0.33333333 0.65762600 1.0
W W5 1 0.33333333 0.66666667 0.47066800 1.0
S S6 1 0.33333333 0.66666667 0.69707300 1.0
S S7 1 0.66666667 0.33333333 0.05355100 1.0
S S8 1 0.66666667 0.33333333 0.43107400 1.0
S S9 1 0.66666667 0.33333333 0.13236200 1.0
S S10 1 0.66666667 0.33333333 0.51023900 1.0
S S11 1 0.33333333 0.66666667 0.61819100 1.0
|
[
[
1.636159001026952,
0.9446370005474635,
26.11986521888
],
[
1.636159001026952,
0.9446370005474635,
29.98259041184
],
[
1.636159001026952,
0.9446370005474635,
35.42127905472
],
[
-6.392041711509276e-16,
1.8892740010949276,
28.05048585472
],
[
-6.392041711509276e-16,
1.8892740010949276,
13.369896429439997
],
[
1.636159001026952,
0.9446370005474635,
20.67071102592
],
[
1.636159001026952,
0.9446370005474635,
11.829468989119997
],
[
-6.392041711509276e-16,
1.8892740010949276,
36.95936346144
],
[
-6.392041711509276e-16,
1.8892740010949276,
22.21687889856
],
[
-6.392041711509276e-16,
1.8892740010949276,
33.88174977728
],
[
-6.392041711509276e-16,
1.8892740010949276,
19.125441316160003
],
[
1.636159001026952,
0.9446370005474635,
14.909855263039997
]
] |
[
[
3.2723180020539036,
0,
9.269722463055056e-16
],
[
-1.6361590010269529,
2.833911001642391,
2.003717139421962e-16
],
[
0,
0,
39.05056
]
] |
[
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.970178
| 0.3123
| 0.058271
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-1084794
|
mp-1084794
|
NdCdGa
|
# generated using pymatgen
data_NdCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48829774
_cell_length_b 7.48829774
_cell_length_c 4.49209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999771
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCdGa
_chemical_formula_sum 'Nd3 Cd3 Ga3'
_cell_volume 218.14540626
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.42095500 0.42095500 0.50000000 1
Nd Nd1 1 0.57904500 0.00000000 0.50000000 1
Nd Nd2 1 0.00000000 0.57904500 0.50000000 1
Cd Cd3 1 0.75340200 0.75340200 0.00000000 1
Cd Cd4 1 0.24659800 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.24659800 0.00000000 1
Ga Ga6 1 0.66666700 0.33333300 0.00000000 1
Ga Ga7 1 0.33333300 0.66666700 0.00000000 1
Ga Ga8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NdCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48829774
_cell_length_b 7.48829774
_cell_length_c 4.49209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCdGa
_chemical_formula_sum 'Nd3 Cd3 Ga3'
_cell_volume 218.14540117
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.42095500 0.42095500 0.50000000 1.0
Nd Nd1 1 0.57904500 0.00000000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.57904500 0.50000000 1.0
Cd Cd3 1 0.75340200 0.75340200 0.00000000 1.0
Cd Cd4 1 0.24659800 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.24659800 0.00000000 1.0
Ga Ga6 1 0.66666667 0.33333333 0.00000000 1.0
Ga Ga7 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.2460490000000015,
3.7551393809874467,
5.3202669074852915
],
[
2.246049000000001,
2.7299168426004385,
1.5761180784614255
],
[
2.246049000000003,
6.485056223587885,
0.5919122356633183
],
[
4.492098000000001,
1.5992018946243252,
6.564998053038775
],
[
4.492098000000002,
4.88585432896356,
2.820849051677721
],
[
2.4828483268409986e-15,
6.485056223587885,
-1.8975498831064626
],
[
4.492098000000001,
2.161685407862628,
3.744148783601672
],
[
1.655232217893999e-15,
4.323370815725257,
-1.7279665492963012e-7
],
[
2.246049,
0,
1.375308359289057e-16
]
] |
[
[
4.492098,
0,
2.750616718578114e-16
],
[
2.4828483268409986e-15,
6.485056223587885,
-3.744149129194983
],
[
0,
0,
7.48829774
]
] |
[
60,
60,
60,
48,
48,
48,
31,
31,
31
] |
[
1,
1,
1
] | -0.520652
| 0
| 0
| 189
| 189
|
[
"Cd",
"Ga",
"Nd"
] |
mp-862876
|
mp-862876
|
PmAg2Pb
|
# generated using pymatgen
data_PmAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13840214
_cell_length_b 5.13840214
_cell_length_c 5.13840214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmAg2Pb
_chemical_formula_sum 'Pm1 Ag2 Pb1'
_cell_volume 95.93327541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PmAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26679800
_cell_length_b 7.26679800
_cell_length_c 7.26679800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmAg2Pb
_chemical_formula_sum 'Pm4 Ag8 Pb4'
_cell_volume 383.73310088
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.966657858733548,
2.097743889370855,
5.13840214
],
[
4.449986788100323,
3.1466158340562824,
7.707603209999999
],
[
1.4833289293667737,
1.0488719446854267,
2.569201069999999
],
[
0,
0,
0
]
] |
[
[
4.449986788100323,
0,
2.56920107
],
[
1.4833289293667735,
4.19548777874171,
2.56920107
],
[
0,
0,
5.138402139999999
]
] |
[
61,
47,
47,
82
] |
[
1,
1,
1
] | -0.293918
| 0
| 0
| 225
| 225
|
[
"Ag",
"Pb",
"Pm"
] |
mp-1101375
|
mp-1101375
|
ScTiO3
|
# generated using pymatgen
data_ScTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64191791
_cell_length_b 5.64191791
_cell_length_c 5.64191763
_cell_angle_alpha 55.41961692
_cell_angle_beta 55.41961692
_cell_angle_gamma 55.41962213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTiO3
_chemical_formula_sum 'Sc2 Ti2 O6'
_cell_volume 113.47907295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35590900 0.35590900 0.35590900 1
Sc Sc1 1 0.64409100 0.64409100 0.64409100 1
Ti Ti2 1 0.15118900 0.15118900 0.15118900 1
Ti Ti3 1 0.84881100 0.84881100 0.84881100 1
O O4 1 0.76127400 0.05052400 0.44392300 1
O O5 1 0.05052400 0.44392300 0.76127400 1
O O6 1 0.44392300 0.76127400 0.05052400 1
O O7 1 0.55607700 0.23872600 0.94947600 1
O O8 1 0.94947600 0.55607700 0.23872600 1
O O9 1 0.23872600 0.94947600 0.55607700 1
|
# generated using pymatgen
data_ScTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24691171
_cell_length_b 5.24691171
_cell_length_c 14.27903658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTiO3
_chemical_formula_sum 'Sc6 Ti6 O18'
_cell_volume 340.43723147
_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
Sc Sc0 1 0.33333333 0.66666667 0.02257567 1.0
Sc Sc1 1 0.33333333 0.66666667 0.31075767 1.0
Sc Sc2 1 0.00000000 0.00000000 0.35590900 1.0
Sc Sc3 1 0.00000000 0.00000000 0.64409100 1.0
Sc Sc4 1 0.66666667 0.33333333 0.68924233 1.0
Sc Sc5 1 0.66666667 0.33333333 0.97742433 1.0
Ti Ti6 1 0.00000000 0.00000000 0.15118900 1.0
Ti Ti7 1 0.66666667 0.33333333 0.18214433 1.0
Ti Ti8 1 0.66666667 0.33333333 0.48452233 1.0
Ti Ti9 1 0.33333333 0.66666667 0.51547767 1.0
Ti Ti10 1 0.33333333 0.66666667 0.81785567 1.0
Ti Ti11 1 0.00000000 0.00000000 0.84881100 1.0
O O12 1 0.67603367 0.64131733 0.08524033 1.0
O O13 1 0.96528367 0.32396633 0.08524033 1.0
O O14 1 0.35868267 0.03471633 0.08524033 1.0
O O15 1 0.30798400 0.29861700 0.24809300 1.0
O O16 1 0.70138300 0.00936700 0.24809300 1.0
O O17 1 0.99063300 0.69201600 0.24809300 1.0
O O18 1 0.34270033 0.97465067 0.41857367 1.0
O O19 1 0.63195033 0.65729967 0.41857367 1.0
O O20 1 0.02534933 0.36804967 0.41857367 1.0
O O21 1 0.97465067 0.63195033 0.58142633 1.0
O O22 1 0.36804967 0.34270033 0.58142633 1.0
O O23 1 0.65729967 0.02534933 0.58142633 1.0
O O24 1 0.00936700 0.30798400 0.75190700 1.0
O O25 1 0.29861700 0.99063300 0.75190700 1.0
O O26 1 0.69201600 0.70138300 0.75190700 1.0
O O27 1 0.64131733 0.96528367 0.91475967 1.0
O O28 1 0.03471633 0.67603367 0.91475967 1.0
O O29 1 0.32396633 0.35868267 0.91475967 1.0
|
[
[
2.251844453975967,
1.5410861433062013,
6.9964868357569525
],
[
4.075178616460485,
2.7889143436334423,
3.5249909095645533
],
[
0.9565762909962168,
0.6546484436199177,
3.820665790589133
],
[
5.370446779440235,
3.675352043319725,
6.700811954732373
],
[
1.5150475354725594,
3.29631679069449,
6.179769382987653
],
[
2.147069558987799,
0.21876894460213858,
5.405502741908956
],
[
4.282858642571174,
1.922186806163707,
7.139576417891336
],
[
2.0441644278652786,
2.407813680775936,
3.381901327430169
],
[
4.1799535114486535,
4.111231542337504,
5.115975003412549
],
[
4.811975534963893,
1.0336836962451532,
4.3417083623338515
]
] |
[
[
4.645164439607289,
0,
2.439780057660753
],
[
1.6818586308291639,
4.330000486939643,
2.439780057660753
],
[
0,
0,
5.64191763
]
] |
[
21,
21,
22,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.566884
| 0
| 0.069202
| 148
| 148
|
[
"O",
"Sc",
"Ti"
] |
mp-15339
|
mp-15339
|
Sr3As4
|
# generated using pymatgen
data_Sr3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74422802
_cell_length_b 9.52536711
_cell_length_c 8.09023140
_cell_angle_alpha 83.19678882
_cell_angle_beta 53.64475936
_cell_angle_gamma 43.15845183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3As4
_chemical_formula_sum 'Sr6 As8'
_cell_volume 409.67068800
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88706600 0.44691400 0.10735900 1
Sr Sr1 1 0.55866100 0.10735900 0.44691400 1
Sr Sr2 1 0.14264100 0.69133900 0.36293400 1
Sr Sr3 1 0.80308600 0.36293400 0.69133900 1
Sr Sr4 1 0.50383900 0.99616100 0.99616100 1
Sr Sr5 1 0.25383900 0.74616100 0.74616100 1
As As6 1 0.91935900 0.58575400 0.40834400 1
As As7 1 0.08654300 0.40834400 0.58575400 1
As As8 1 0.84165600 0.16345700 0.33064100 1
As As9 1 0.66424600 0.33064100 0.16345700 1
As As10 1 0.97634900 0.68303300 0.85323500 1
As As11 1 0.48738300 0.85323500 0.68303300 1
As As12 1 0.56696700 0.27365100 0.76261700 1
As As13 1 0.39676500 0.76261700 0.27365100 1
|
# generated using pymatgen
data_Sr3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04277600
_cell_length_b 15.00973799
_cell_length_c 18.06696799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3As4
_chemical_formula_sum 'Sr24 As32'
_cell_volume 1638.68275076
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.77713650 0.49721250 0.16699000 1.0
Sr Sr1 1 0.77713650 0.00278750 0.33301000 1.0
Sr Sr2 1 0.52713650 0.25278750 0.41699000 1.0
Sr Sr3 1 0.52713650 0.24721250 0.08301000 1.0
Sr Sr4 1 0.99616100 0.25000000 0.25000000 1.0
Sr Sr5 1 0.74616100 0.00000000 0.00000000 1.0
Sr Sr6 1 0.27713650 0.49721250 0.66699000 1.0
Sr Sr7 1 0.27713650 0.00278750 0.83301000 1.0
Sr Sr8 1 0.02713650 0.25278750 0.91699000 1.0
Sr Sr9 1 0.02713650 0.24721250 0.58301000 1.0
Sr Sr10 1 0.49616100 0.25000000 0.75000000 1.0
Sr Sr11 1 0.24616100 0.00000000 0.50000000 1.0
Sr Sr12 1 0.27713650 0.99721250 0.16699000 1.0
Sr Sr13 1 0.27713650 0.50278750 0.33301000 1.0
Sr Sr14 1 0.02713650 0.75278750 0.41699000 1.0
Sr Sr15 1 0.02713650 0.74721250 0.08301000 1.0
Sr Sr16 1 0.49616100 0.75000000 0.25000000 1.0
Sr Sr17 1 0.24616100 0.50000000 0.00000000 1.0
Sr Sr18 1 0.77713650 0.99721250 0.66699000 1.0
Sr Sr19 1 0.77713650 0.50278750 0.83301000 1.0
Sr Sr20 1 0.52713650 0.75278750 0.91699000 1.0
Sr Sr21 1 0.52713650 0.74721250 0.58301000 1.0
Sr Sr22 1 0.99616100 0.75000000 0.75000000 1.0
Sr Sr23 1 0.74616100 0.50000000 0.50000000 1.0
As As24 1 0.49704900 0.16385150 0.25255650 1.0
As As25 1 0.49704900 0.33614850 0.24744350 1.0
As As26 1 0.24704900 0.08614850 0.00255650 1.0
As As27 1 0.24704900 0.41385150 0.49744350 1.0
As As28 1 0.76813400 0.41479200 0.32969100 1.0
As As29 1 0.76813400 0.08520800 0.17030900 1.0
As As30 1 0.01813400 0.16479200 0.42030900 1.0
As As31 1 0.01813400 0.33520800 0.07969100 1.0
As As32 1 0.99704900 0.16385150 0.75255650 1.0
As As33 1 0.99704900 0.33614850 0.74744350 1.0
As As34 1 0.74704900 0.08614850 0.50255650 1.0
As As35 1 0.74704900 0.41385150 0.99744350 1.0
As As36 1 0.26813400 0.41479200 0.82969100 1.0
As As37 1 0.26813400 0.08520800 0.67030900 1.0
As As38 1 0.51813400 0.16479200 0.92030900 1.0
As As39 1 0.51813400 0.33520800 0.57969100 1.0
As As40 1 0.99704900 0.66385150 0.25255650 1.0
As As41 1 0.99704900 0.83614850 0.24744350 1.0
As As42 1 0.74704900 0.58614850 0.00255650 1.0
As As43 1 0.74704900 0.91385150 0.49744350 1.0
As As44 1 0.26813400 0.91479200 0.32969100 1.0
As As45 1 0.26813400 0.58520800 0.17030900 1.0
As As46 1 0.51813400 0.66479200 0.42030900 1.0
As As47 1 0.51813400 0.83520800 0.07969100 1.0
As As48 1 0.49704900 0.66385150 0.75255650 1.0
As As49 1 0.49704900 0.83614850 0.74744350 1.0
As As50 1 0.24704900 0.58614850 0.50255650 1.0
As As51 1 0.24704900 0.91385150 0.99744350 1.0
As As52 1 0.76813400 0.91479200 0.82969100 1.0
As As53 1 0.76813400 0.58520800 0.67030900 1.0
As As54 1 0.01813400 0.66479200 0.92030900 1.0
As As55 1 0.01813400 0.83520800 0.57969100 1.0
|
[
[
2.545169674429022,
0.041839644660530494,
7.195356240517019
],
[
3.496585701029023,
7.463029352744048,
4.350769103587323
],
[
2.5451696750860955,
3.710594854041758,
2.4326726857053353
],
[
6.361951395080023,
3.7942741433628187,
10.071818392414707
],
[
4.276048264930198,
3.752434498702289,
6.1928738234720155
],
[
4.276048264258138,
8.332078357714076e-16,
1.430190268917775
],
[
7.161153464140702,
5.045500912348106,
7.109138536954285
],
[
1.4011208446672982,
2.459368085056472,
5.280013225076965
],
[
4.295787769641515,
6.211802583758762,
10.913456357582543
],
[
1.4011208444584147,
1.2930664136458168,
0.517329670433011
],
[
3.4259744931067666,
1.2789497550616995,
4.390381483890496
],
[
2.5125990636848425,
6.225919242342878,
7.121233110131945
],
[
5.377964758178973,
5.031384253763989,
3.316915289504668
],
[
3.4259744933207052,
2.473484743640591,
9.153065038533466
]
] |
[
[
5.730731389416143,
0,
1.9167314680313956
],
[
2.8653656960521916,
7.504868997404578,
0.95836573375535
],
[
0,
0,
9.525367109368828
]
] |
[
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.958234
| 0.677
| 0
| 43
| 43
|
[
"As",
"Sr"
] |
mp-24720
|
mp-24720
|
PuH2
|
# generated using pymatgen
data_PuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78809123
_cell_length_b 3.78809123
_cell_length_c 3.78809123
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuH2
_chemical_formula_sum 'Pu1 H2'
_cell_volume 38.43671761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35716999
_cell_length_b 5.35716999
_cell_length_c 5.35716999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuH2
_chemical_formula_sum 'Pu4 H8'
_cell_volume 153.74686985
_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
H H4 1 0.75000000 0.25000000 0.75000000 1.0
H H5 1 0.75000000 0.25000000 0.25000000 1.0
H H6 1 0.75000000 0.75000000 0.25000000 1.0
H H7 1 0.75000000 0.75000000 0.75000000 1.0
H H8 1 0.25000000 0.25000000 0.25000000 1.0
H H9 1 0.25000000 0.25000000 0.75000000 1.0
H H10 1 0.25000000 0.75000000 0.75000000 1.0
H H11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.2805832370330408,
2.319722653152978,
5.6821368450000005
],
[
1.0935277456776806,
0.7732408843843266,
1.8940456149999996
]
] |
[
[
3.280583237033041,
0,
1.8940456149999996
],
[
1.0935277456776802,
3.0929635375373037,
1.8940456150000002
],
[
0,
0,
3.78809123
]
] |
[
94,
1,
1
] |
[
1,
1,
1
] | -0.48715
| 0
| 0
| 225
| 225
|
[
"H",
"Pu"
] |
mp-753355
|
mp-753355
|
Ce5Y2O13
|
# generated using pymatgen
data_Ce5Y2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.40921799
_cell_length_b 22.40921799
_cell_length_c 22.40921819
_cell_angle_alpha 9.80681800
_cell_angle_beta 9.80681800
_cell_angle_gamma 9.80681859
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Y2O13
_chemical_formula_sum 'Ce5 Y2 O13'
_cell_volume 283.42324963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57208900 0.57208900 0.57208900 1
Ce Ce1 1 0.85775600 0.85775600 0.85775600 1
Ce Ce2 1 0.14345300 0.14345300 0.14345300 1
Ce Ce3 1 0.42913500 0.42913500 0.42913500 1
Ce Ce4 1 0.71503100 0.71503100 0.71503100 1
Y Y5 1 0.00106600 0.00106600 0.00106600 1
Y Y6 1 0.28373600 0.28373600 0.28373600 1
O O7 1 0.60704300 0.60704300 0.60704300 1
O O8 1 0.96921600 0.96921600 0.96921600 1
O O9 1 0.89250100 0.89250100 0.89250100 1
O O10 1 0.53547800 0.53547800 0.53547800 1
O O11 1 0.24969600 0.24969600 0.24969600 1
O O12 1 0.17823600 0.17823600 0.17823600 1
O O13 1 0.82116700 0.82116700 0.82116700 1
O O14 1 0.74959300 0.74959300 0.74959300 1
O O15 1 0.10685000 0.10685000 0.10685000 1
O O16 1 0.46392300 0.46392300 0.46392300 1
O O17 1 0.03598100 0.03598100 0.03598100 1
O O18 1 0.39280700 0.39280700 0.39280700 1
O O19 1 0.67380800 0.67380800 0.67380800 1
|
# generated using pymatgen
data_Ce5Y2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83090979
_cell_length_b 3.83090979
_cell_length_c 66.89940115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Y2O13
_chemical_formula_sum 'Ce15 Y6 O39'
_cell_volume 850.26971694
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.23875567 1.0
Ce Ce1 1 0.66666667 0.33333333 0.19108933 1.0
Ce Ce2 1 0.00000000 0.00000000 0.14345300 1.0
Ce Ce3 1 0.33333333 0.66666667 0.09580167 1.0
Ce Ce4 1 0.66666667 0.33333333 0.04836433 1.0
Ce Ce5 1 0.00000000 0.00000000 0.57208900 1.0
Ce Ce6 1 0.33333333 0.66666667 0.52442267 1.0
Ce Ce7 1 0.66666667 0.33333333 0.47678633 1.0
Ce Ce8 1 0.00000000 0.00000000 0.42913500 1.0
Ce Ce9 1 0.33333333 0.66666667 0.38169767 1.0
Ce Ce10 1 0.66666667 0.33333333 0.90542233 1.0
Ce Ce11 1 0.00000000 0.00000000 0.85775600 1.0
Ce Ce12 1 0.33333333 0.66666667 0.81011967 1.0
Ce Ce13 1 0.66666667 0.33333333 0.76246833 1.0
Ce Ce14 1 0.00000000 0.00000000 0.71503100 1.0
Y Y15 1 0.00000000 0.00000000 0.00106600 1.0
Y Y16 1 0.00000000 0.00000000 0.28373600 1.0
Y Y17 1 0.66666667 0.33333333 0.33439933 1.0
Y Y18 1 0.66666667 0.33333333 0.61706933 1.0
Y Y19 1 0.33333333 0.66666667 0.66773267 1.0
Y Y20 1 0.33333333 0.66666667 0.95040267 1.0
O O21 1 0.33333333 0.66666667 0.27370967 1.0
O O22 1 0.66666667 0.33333333 0.30254933 1.0
O O23 1 0.66666667 0.33333333 0.22583433 1.0
O O24 1 0.33333333 0.66666667 0.20214467 1.0
O O25 1 0.00000000 0.00000000 0.24969600 1.0
O O26 1 0.00000000 0.00000000 0.17823600 1.0
O O27 1 0.66666667 0.33333333 0.15450033 1.0
O O28 1 0.66666667 0.33333333 0.08292633 1.0
O O29 1 0.00000000 0.00000000 0.10685000 1.0
O O30 1 0.33333333 0.66666667 0.13058967 1.0
O O31 1 0.00000000 0.00000000 0.03598100 1.0
O O32 1 0.33333333 0.66666667 0.05947367 1.0
O O33 1 0.66666667 0.33333333 0.00714133 1.0
O O34 1 0.00000000 0.00000000 0.60704300 1.0
O O35 1 0.33333333 0.66666667 0.63588267 1.0
O O36 1 0.33333333 0.66666667 0.55916767 1.0
O O37 1 0.00000000 0.00000000 0.53547800 1.0
O O38 1 0.66666667 0.33333333 0.58302933 1.0
O O39 1 0.66666667 0.33333333 0.51156933 1.0
O O40 1 0.33333333 0.66666667 0.48783367 1.0
O O41 1 0.33333333 0.66666667 0.41625967 1.0
O O42 1 0.66666667 0.33333333 0.44018333 1.0
O O43 1 0.00000000 0.00000000 0.46392300 1.0
O O44 1 0.66666667 0.33333333 0.36931433 1.0
O O45 1 0.00000000 0.00000000 0.39280700 1.0
O O46 1 0.33333333 0.66666667 0.34047467 1.0
O O47 1 0.66666667 0.33333333 0.94037633 1.0
O O48 1 0.00000000 0.00000000 0.96921600 1.0
O O49 1 0.00000000 0.00000000 0.89250100 1.0
O O50 1 0.66666667 0.33333333 0.86881133 1.0
O O51 1 0.33333333 0.66666667 0.91636267 1.0
O O52 1 0.33333333 0.66666667 0.84490267 1.0
O O53 1 0.00000000 0.00000000 0.82116700 1.0
O O54 1 0.00000000 0.00000000 0.74959300 1.0
O O55 1 0.33333333 0.66666667 0.77351667 1.0
O O56 1 0.66666667 0.33333333 0.79725633 1.0
O O57 1 0.33333333 0.66666667 0.70264767 1.0
O O58 1 0.66666667 0.33333333 0.72614033 1.0
O O59 1 0.00000000 0.00000000 0.67380800 1.0
|
[
[
3.2673649722134974,
1.8956702016887574,
6.732897877948856
],
[
4.898891447145393,
2.8422544211123464,
10.124478030396222
],
[
0.8193013803078592,
0.4753448806791553,
12.859157352027685
],
[
2.4509135245579605,
1.42197880400026,
16.249738913211228
],
[
4.0837478844144695,
2.369321836259243,
19.62607390569753
],
[
0.006088232880512628,
0.003532290316716831,
22.338251637517455
],
[
1.6204979780348319,
0.9401856710168545,
3.520132134477195
],
[
3.466997328785204,
2.011493537270859,
4.405913942231338
],
[
5.535471594295428,
3.211587515578818,
2.704279212662242
],
[
5.097330144550094,
2.9573852157224096,
7.811407799621345
],
[
3.0582690116239597,
1.774356242227857,
9.170192861943637
],
[
1.4260857385858172,
0.827390959589987,
5.786268575852263
],
[
1.0179571066520154,
0.5906015918295883,
10.543557356717786
],
[
4.689921134889224,
2.7210133607011353,
12.560308413870738
],
[
4.281141416137057,
2.483846243319625,
17.325186488341327
],
[
0.6102511100213642,
0.3540574299635961,
15.295919754015099
],
[
2.6495978073415194,
1.5372520831165315,
13.933806054146718
],
[
0.2054978492248826,
0.11922639576527984,
20.013864039085888
],
[
2.2434338584385776,
1.3016025914058054,
18.668193808695175
],
[
3.8483114641204987,
2.232725585109131,
22.370402416943257
]
] |
[
[
3.8168894517781964,
0,
0.3274518241441239
],
[
1.8943984286276454,
3.313593167651812,
0.3274518241441239
],
[
0,
0,
22.40921819
]
] |
[
58,
58,
58,
58,
58,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.895632
| 1.2991
| 0.043445
| 160
| 160
|
[
"Ce",
"O",
"Y"
] |
mp-680932
|
mp-680932
|
OsPbO3
|
# generated using pymatgen
data_OsPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36728898
_cell_length_b 7.36728898
_cell_length_c 7.36728898
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPbO3
_chemical_formula_sum 'Os4 Pb4 O12'
_cell_volume 282.75358423
_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
Os Os0 1 0.12500000 0.12500000 0.12500000 1
Os Os1 1 0.62500000 0.12500000 0.12500000 1
Os Os2 1 0.12500000 0.12500000 0.62500000 1
Os Os3 1 0.12500000 0.62500000 0.12500000 1
Pb Pb4 1 0.62500000 0.62500000 0.62500000 1
Pb Pb5 1 0.12500000 0.62500000 0.62500000 1
Pb Pb6 1 0.62500000 0.12500000 0.62500000 1
Pb Pb7 1 0.62500000 0.62500000 0.12500000 1
O O8 1 0.44399600 0.05600400 0.05600400 1
O O9 1 0.05600400 0.44399600 0.44399600 1
O O10 1 0.44399600 0.05600400 0.44399600 1
O O11 1 0.05600400 0.05600400 0.44399600 1
O O12 1 0.19399600 0.80600400 0.80600400 1
O O13 1 0.80600400 0.80600400 0.19399600 1
O O14 1 0.05600400 0.44399600 0.05600400 1
O O15 1 0.80600400 0.19399600 0.19399600 1
O O16 1 0.19399600 0.80600400 0.19399600 1
O O17 1 0.19399600 0.19399600 0.80600400 1
O O18 1 0.44399600 0.44399600 0.05600400 1
O O19 1 0.80600400 0.19399600 0.80600400 1
|
# generated using pymatgen
data_OsPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41891999
_cell_length_b 10.41891999
_cell_length_c 10.41891999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPbO3
_chemical_formula_sum 'Os16 Pb16 O48'
_cell_volume 1131.01433479
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.12500000 0.12500000 0.62500000 1.0
Os Os1 1 0.37500000 0.12500000 0.87500000 1.0
Os Os2 1 0.12500000 0.37500000 0.87500000 1.0
Os Os3 1 0.37500000 0.37500000 0.62500000 1.0
Os Os4 1 0.12500000 0.62500000 0.12500000 1.0
Os Os5 1 0.37500000 0.62500000 0.37500000 1.0
Os Os6 1 0.12500000 0.87500000 0.37500000 1.0
Os Os7 1 0.37500000 0.87500000 0.12500000 1.0
Os Os8 1 0.62500000 0.12500000 0.12500000 1.0
Os Os9 1 0.87500000 0.12500000 0.37500000 1.0
Os Os10 1 0.62500000 0.37500000 0.37500000 1.0
Os Os11 1 0.87500000 0.37500000 0.12500000 1.0
Os Os12 1 0.62500000 0.62500000 0.62500000 1.0
Os Os13 1 0.87500000 0.62500000 0.87500000 1.0
Os Os14 1 0.62500000 0.87500000 0.87500000 1.0
Os Os15 1 0.87500000 0.87500000 0.62500000 1.0
Pb Pb16 1 0.12500000 0.12500000 0.12500000 1.0
Pb Pb17 1 0.37500000 0.62500000 0.87500000 1.0
Pb Pb18 1 0.37500000 0.37500000 0.12500000 1.0
Pb Pb19 1 0.12500000 0.87500000 0.87500000 1.0
Pb Pb20 1 0.12500000 0.62500000 0.62500000 1.0
Pb Pb21 1 0.37500000 0.12500000 0.37500000 1.0
Pb Pb22 1 0.37500000 0.87500000 0.62500000 1.0
Pb Pb23 1 0.12500000 0.37500000 0.37500000 1.0
Pb Pb24 1 0.62500000 0.12500000 0.62500000 1.0
Pb Pb25 1 0.87500000 0.62500000 0.37500000 1.0
Pb Pb26 1 0.87500000 0.37500000 0.62500000 1.0
Pb Pb27 1 0.62500000 0.87500000 0.37500000 1.0
Pb Pb28 1 0.62500000 0.62500000 0.12500000 1.0
Pb Pb29 1 0.87500000 0.12500000 0.87500000 1.0
Pb Pb30 1 0.87500000 0.87500000 0.12500000 1.0
Pb Pb31 1 0.62500000 0.37500000 0.87500000 1.0
O O32 1 0.25000000 0.05600400 0.75000000 1.0
O O33 1 0.25000000 0.44399600 0.75000000 1.0
O O34 1 0.25000000 0.25000000 0.94399600 1.0
O O35 1 0.05600400 0.25000000 0.75000000 1.0
O O36 1 0.50000000 0.80600400 0.00000000 1.0
O O37 1 0.30600400 0.00000000 0.00000000 1.0
O O38 1 0.25000000 0.25000000 0.55600400 1.0
O O39 1 0.50000000 0.19399600 0.00000000 1.0
O O40 1 0.50000000 0.50000000 0.69399600 1.0
O O41 1 0.19399600 0.50000000 0.00000000 1.0
O O42 1 0.44399600 0.25000000 0.75000000 1.0
O O43 1 0.50000000 0.50000000 0.30600400 1.0
O O44 1 0.25000000 0.55600400 0.25000000 1.0
O O45 1 0.25000000 0.94399600 0.25000000 1.0
O O46 1 0.25000000 0.75000000 0.44399600 1.0
O O47 1 0.05600400 0.75000000 0.25000000 1.0
O O48 1 0.50000000 0.30600400 0.50000000 1.0
O O49 1 0.30600400 0.50000000 0.50000000 1.0
O O50 1 0.25000000 0.75000000 0.05600400 1.0
O O51 1 0.50000000 0.69399600 0.50000000 1.0
O O52 1 0.50000000 0.00000000 0.19399600 1.0
O O53 1 0.19399600 0.00000000 0.50000000 1.0
O O54 1 0.44399600 0.75000000 0.25000000 1.0
O O55 1 0.50000000 0.00000000 0.80600400 1.0
O O56 1 0.75000000 0.05600400 0.25000000 1.0
O O57 1 0.75000000 0.44399600 0.25000000 1.0
O O58 1 0.75000000 0.25000000 0.44399600 1.0
O O59 1 0.55600400 0.25000000 0.25000000 1.0
O O60 1 0.00000000 0.80600400 0.50000000 1.0
O O61 1 0.80600400 0.00000000 0.50000000 1.0
O O62 1 0.75000000 0.25000000 0.05600400 1.0
O O63 1 0.00000000 0.19399600 0.50000000 1.0
O O64 1 0.00000000 0.50000000 0.19399600 1.0
O O65 1 0.69399600 0.50000000 0.50000000 1.0
O O66 1 0.94399600 0.25000000 0.25000000 1.0
O O67 1 0.00000000 0.50000000 0.80600400 1.0
O O68 1 0.75000000 0.55600400 0.75000000 1.0
O O69 1 0.75000000 0.94399600 0.75000000 1.0
O O70 1 0.75000000 0.75000000 0.94399600 1.0
O O71 1 0.55600400 0.75000000 0.75000000 1.0
O O72 1 0.00000000 0.30600400 0.00000000 1.0
O O73 1 0.80600400 0.50000000 0.00000000 1.0
O O74 1 0.75000000 0.75000000 0.55600400 1.0
O O75 1 0.00000000 0.69399600 0.00000000 1.0
O O76 1 0.00000000 0.00000000 0.69399600 1.0
O O77 1 0.69399600 0.00000000 0.00000000 1.0
O O78 1 0.94399600 0.75000000 0.75000000 1.0
O O79 1 0.00000000 0.00000000 0.30600400 1.0
|
[
[
4.253506275800762,
5.26344548001695,
11.050933469999997
],
[
7.443635982651334,
5.263445480016951,
9.209111224999997
],
[
6.380259413701144,
2.2557623485786933,
11.050933469999997
],
[
7.443635982651335,
5.263445480016951,
12.892755714999996
],
[
6.380259413701143,
2.2557623485786933,
7.367288979999998
],
[
3.190129706850572,
2.2557623485786933,
9.209111224999997
],
[
3.1901297068505707,
2.255762348578694,
5.525466734999998
],
[
4.25350627580076,
5.263445480016951,
7.367288979999998
],
[
5.555096210220898,
5.6784816906903774,
9.621708877035918
],
[
7.205422617181389,
3.344567703624394,
12.480158062964076
],
[
7.205422617181389,
3.344567703624394,
9.621708877035918
],
[
4.729933006740654,
3.3445677036243935,
11.050933469999997
],
[
5.5550962102209,
1.1669569935329938,
9.621708877035918
],
[
6.856686144641036,
4.848409269343524,
7.367288979999998
],
[
5.555096210220898,
5.6784816906903774,
12.480158062964076
],
[
2.951916341380625,
4.848409269343523,
5.112869082964078
],
[
2.951916341380625,
4.848409269343523,
9.621708877035918
],
[
1.65032640696049,
1.1669569935329924,
7.367288979999998
],
[
8.030585820661633,
5.678481690690378,
11.050933469999997
],
[
5.5550962102209,
1.166956993532993,
5.112869082964079
]
] |
[
[
6.380259413701145,
0,
3.683644489999999
],
[
2.1267531379003803,
6.015366262876514,
3.6836444899999985
],
[
0,
0,
7.367288979999998
]
] |
[
76,
76,
76,
76,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.400551
| 0
| 0
| 227
| 227
|
[
"Os",
"Pb",
"O"
] |
mp-754198
|
mp-754198
|
Ba(LaI4)2
|
# generated using pymatgen
data_Ba(LaI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86451801
_cell_length_b 8.86451801
_cell_length_c 6.38226290
_cell_angle_alpha 82.12341678
_cell_angle_beta 82.12341678
_cell_angle_gamma 110.99572224
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(LaI4)2
_chemical_formula_sum 'Ba1 La2 I8'
_cell_volume 454.30971409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.31861300 0.68138700 0.50000000 1
La La2 1 0.68138700 0.31861300 0.50000000 1
I I3 1 0.93981800 0.67643800 0.57805000 1
I I4 1 0.67643800 0.93981800 0.57805000 1
I I5 1 0.61873700 0.61873700 0.19515200 1
I I6 1 0.75448800 0.24551200 0.00000000 1
I I7 1 0.24551200 0.75448800 0.00000000 1
I I8 1 0.38126300 0.38126300 0.80484800 1
I I9 1 0.32356200 0.06018200 0.42195000 1
I I10 1 0.06018200 0.32356200 0.42195000 1
|
# generated using pymatgen
data_Ba(LaI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04238200
_cell_length_b 14.61058801
_cell_length_c 6.38226290
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.00064637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(LaI4)2
_chemical_formula_sum 'Ba2 La4 I16'
_cell_volume 908.61942850
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.50000000 0.18138700 0.50000000 1.0
La La3 1 0.50000000 0.81861300 0.50000000 1.0
La La4 1 0.00000000 0.68138700 0.50000000 1.0
La La5 1 0.00000000 0.31861300 0.50000000 1.0
I I6 1 0.19187200 0.86831000 0.57805000 1.0
I I7 1 0.19187200 0.13169000 0.57805000 1.0
I I8 1 0.38126300 0.00000000 0.19515200 1.0
I I9 1 0.50000000 0.74551200 0.00000000 1.0
I I10 1 0.50000000 0.25448800 0.00000000 1.0
I I11 1 0.61873700 0.00000000 0.80484800 1.0
I I12 1 0.80812800 0.86831000 0.42195000 1.0
I I13 1 0.80812800 0.13169000 0.42195000 1.0
I I14 1 0.69187200 0.36831000 0.57805000 1.0
I I15 1 0.69187200 0.63169000 0.57805000 1.0
I I16 1 0.88126300 0.50000000 0.19515200 1.0
I I17 1 0.00000000 0.24551200 0.00000000 1.0
I I18 1 0.00000000 0.75448800 0.00000000 1.0
I I19 1 0.11873700 0.50000000 0.80484800 1.0
I I20 1 0.30812800 0.36831000 0.42195000 1.0
I I21 1 0.30812800 0.63169000 0.42195000 1.0
|
[
[
0,
0,
0
],
[
2.025994919586714,
5.523734913712276,
0.22285757317407578
],
[
2.6302908095127697,
2.5828695764119494,
4.59089569884945
],
[
1.5408028001174883,
5.48361532809065,
5.813523569196363
],
[
1.1020738628487632,
7.618732818699569,
2.6422547309103224
],
[
4.0576192708614105,
5.015856142405992,
2.8156702079881146
],
[
-0.4089650651025863,
1.9902686815793786,
5.908391671533594
],
[
5.06525079420207,
6.1163358085448465,
-1.094638399510068
],
[
0.5986664582380735,
3.0907483477182325,
1.9980830640354108
],
[
3.554211866250721,
0.4878716714246561,
2.1714985411132037
],
[
3.115482928981996,
2.622989162033575,
-0.9997702971728375
]
] |
[
[
6.322049785856736,
0,
-0.8746234789126127
],
[
-1.6657640567572518,
8.106604490124225,
-3.1761412590638627
],
[
0,
0,
8.864518010000001
]
] |
[
56,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.812847
| 2.1809
| 0.07806
| 12
| 12
|
[
"Ba",
"I",
"La"
] |
mp-1084778
|
mp-1084778
|
CsZn4As3
|
# generated using pymatgen
data_CsZn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26001800
_cell_length_b 4.26001800
_cell_length_c 10.68799300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZn4As3
_chemical_formula_sum 'Cs1 Zn4 As3'
_cell_volume 193.96306088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Zn Zn1 1 0.50000000 0.00000000 0.84819800 1
Zn Zn2 1 0.00000000 0.50000000 0.84819800 1
Zn Zn3 1 0.50000000 0.00000000 0.15180200 1
Zn Zn4 1 0.00000000 0.50000000 0.15180200 1
As As5 1 0.50000000 0.50000000 0.71985500 1
As As6 1 0.50000000 0.50000000 0.28014500 1
As As7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CsZn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26001800
_cell_length_b 4.26001800
_cell_length_c 10.68799300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZn4As3
_chemical_formula_sum 'Cs1 Zn4 As3'
_cell_volume 193.96306088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.84819800 1.0
Zn Zn2 1 0.00000000 0.50000000 0.84819800 1.0
Zn Zn3 1 0.50000000 0.00000000 0.15180200 1.0
Zn Zn4 1 0.00000000 0.50000000 0.15180200 1.0
As As5 1 0.50000000 0.50000000 0.71985500 1.0
As As6 1 0.50000000 0.50000000 0.28014500 1.0
As As7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
5.3439965
],
[
2.130009,
0,
9.065534286614001
],
[
-1.3042543520025273e-16,
2.130009,
9.065534286614001
],
[
2.130009,
0,
1.6224587133860002
],
[
-1.3042543520025273e-16,
2.130009,
1.6224587133860002
],
[
2.130009,
2.130009,
7.693805201015001
],
[
2.130009,
2.130009,
2.994187798985
],
[
0,
0,
0
]
] |
[
[
4.260018,
0,
2.6085087040050545e-16
],
[
-2.6085087040050545e-16,
4.260018,
2.6085087040050545e-16
],
[
0,
0,
10.687993
]
] |
[
55,
30,
30,
30,
30,
33,
33,
33
] |
[
1,
1,
1
] | -0.305391
| 0.6175
| 0
| 123
| 123
|
[
"As",
"Cs",
"Zn"
] |
mp-19743
|
mp-19743
|
LaFeGe3
|
# generated using pymatgen
data_LaFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88346706
_cell_length_b 5.88346706
_cell_length_c 5.88346706
_cell_angle_alpha 136.44418318
_cell_angle_beta 136.44418318
_cell_angle_gamma 63.29436357
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFeGe3
_chemical_formula_sum 'La1 Fe1 Ge3'
_cell_volume 95.45768975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56570200 0.56570200 0.00000000 1
Fe Fe1 1 0.23109000 0.23109000 0.00000000 1
Ge Ge2 1 0.32179200 0.82179200 0.50000000 1
Ge Ge3 1 0.00339500 0.00339500 0.00000000 1
Ge Ge4 1 0.82179200 0.32179200 0.50000000 1
|
# generated using pymatgen
data_LaFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36564800
_cell_length_b 4.36564800
_cell_length_c 10.01713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFeGe3
_chemical_formula_sum 'La2 Fe2 Ge6'
_cell_volume 190.91537965
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06570200 1.0
La La1 1 0.00000000 0.00000000 0.56570200 1.0
Fe Fe2 1 0.00000000 0.00000000 0.23109000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.73109000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.32179200 1.0
Ge Ge5 1 0.00000000 0.00000000 0.00339500 1.0
Ge Ge6 1 0.50000000 0.00000000 0.32179200 1.0
Ge Ge7 1 0.50000000 0.00000000 0.82179200 1.0
Ge Ge8 1 0.50000000 0.50000000 0.50339500 1.0
Ge Ge9 1 0.00000000 0.50000000 0.82179200 1.0
|
[
[
1.9273231426857698,
2.263989324534893,
-1.0594219608272906
],
[
0.7873140010875948,
0.9248425726031876,
1.9706286736971435
],
[
0.7727775501071666,
3.288884103270236,
1.9342442735324668
],
[
0.011566623539280733,
0.013587089592746644,
0.028950990294698175
],
[
3.123365487755813,
1.2878399806271363,
1.9342442732928997
]
] |
[
[
4.054067103963924,
0,
-1.619698239223635
],
[
-0.6471087713333694,
4.002088245286198,
-1.6196982387445016
],
[
0,
0,
5.88346706
]
] |
[
57,
26,
32,
32,
32
] |
[
1,
1,
1
] | -0.530342
| 0
| 0
| 107
| 107
|
[
"Fe",
"Ge",
"La"
] |
mp-1095583
|
mp-1095583
|
DyGaPt
|
# generated using pymatgen
data_DyGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45458600
_cell_length_b 6.87967800
_cell_length_c 7.69253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaPt
_chemical_formula_sum 'Dy4 Ga4 Pt4'
_cell_volume 235.74623803
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.98465500 0.30256900 1
Dy Dy1 1 0.25000000 0.48465500 0.19743100 1
Dy Dy2 1 0.75000000 0.01534500 0.69743100 1
Dy Dy3 1 0.75000000 0.51534500 0.80256900 1
Ga Ga4 1 0.25000000 0.32500400 0.57209800 1
Ga Ga5 1 0.25000000 0.82500400 0.92790200 1
Ga Ga6 1 0.75000000 0.67499600 0.42790200 1
Ga Ga7 1 0.75000000 0.17499600 0.07209800 1
Pt Pt8 1 0.25000000 0.22062600 0.89834000 1
Pt Pt9 1 0.25000000 0.72062600 0.60166000 1
Pt Pt10 1 0.75000000 0.77937400 0.10166000 1
Pt Pt11 1 0.75000000 0.27937400 0.39834000 1
|
# generated using pymatgen
data_DyGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45458600
_cell_length_b 6.87967800
_cell_length_c 7.69253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaPt
_chemical_formula_sum 'Dy4 Ga4 Pt4'
_cell_volume 235.74623803
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.98465500 0.69743100 1.0
Dy Dy1 1 0.25000000 0.48465500 0.80256900 1.0
Dy Dy2 1 0.75000000 0.01534500 0.30256900 1.0
Dy Dy3 1 0.75000000 0.51534500 0.19743100 1.0
Ga Ga4 1 0.25000000 0.32500400 0.42790200 1.0
Ga Ga5 1 0.25000000 0.82500400 0.07209800 1.0
Ga Ga6 1 0.75000000 0.67499600 0.57209800 1.0
Ga Ga7 1 0.75000000 0.17499600 0.92790200 1.0
Pt Pt8 1 0.25000000 0.22062600 0.10166000 1.0
Pt Pt9 1 0.25000000 0.72062600 0.39834000 1.0
Pt Pt10 1 0.75000000 0.77937400 0.89834000 1.0
Pt Pt11 1 0.75000000 0.27937400 0.60166000 1.0
|
[
[
1.1136464999999995,
6.77410934109,
2.3275217147080003
],
[
1.1136464999999998,
3.3342703410900003,
1.5187442852920001
],
[
3.3409395,
0.10556865891,
5.3650102852920005
],
[
3.3409395,
3.5454076589100003,
6.173787714708
],
[
1.1136464999999998,
2.235922868712,
4.400882172136
],
[
1.1136464999999995,
5.675761868712,
7.137915827864
],
[
3.3409394999999997,
4.6437551312880005,
3.2916498278640005
],
[
3.3409395,
1.203916131288,
0.5546161721360002
],
[
1.1136465,
1.517835838428,
6.9105091968800005
],
[
1.1136464999999998,
4.957674838428,
4.62828880312
],
[
3.3409394999999997,
5.361842161572,
0.7820228031200005
],
[
3.3409395,
1.9220031615720001,
3.0642431968800006
]
] |
[
[
4.454586,
0,
2.727647243213306e-16
],
[
-4.212587820932232e-16,
6.879678,
4.212587820932232e-16
],
[
0,
0,
7.692532
]
] |
[
66,
66,
66,
66,
31,
31,
31,
31,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.100971
| 0
| 0
| 62
| 62
|
[
"Dy",
"Ga",
"Pt"
] |
mp-1186367
|
mp-1186367
|
Pa
|
# generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17305008
_cell_length_b 3.17305008
_cell_length_c 5.66729500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_chemical_formula_sum Pa2
_cell_volume 49.41517039
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.33333300 0.66666700 0.25000000 1
Pa Pa1 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17305008
_cell_length_b 3.17305008
_cell_length_c 5.66729500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_chemical_formula_sum Pa2
_cell_volume 49.41517122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.33333333 0.66666667 0.25000000 1.0
Pa Pa1 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.5865249999528699,
0.9159806666271555,
4.25047125
],
[
-7.835602537145007e-16,
1.8319613332543112,
1.4168237500000005
]
] |
[
[
3.1730499999057393,
0,
8.988519099323943e-16
],
[
-1.5865249999528703,
2.7479419998814665,
1.9429328120031268e-16
],
[
0,
0,
5.667295
]
] |
[
91,
91
] |
[
1,
1,
1
] | 0.028192
| 0
| 0.028192
| 194
| 194
|
[
"Pa"
] |
mp-753669
|
mp-753669
|
Hf(MnSn)6
|
# generated using pymatgen
data_Hf(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39867861
_cell_length_b 5.39867861
_cell_length_c 8.97344200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000748
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(MnSn)6
_chemical_formula_sum 'Hf1 Mn6 Sn6'
_cell_volume 226.49812305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.24693000 1
Mn Mn2 1 0.00000000 0.50000000 0.75307000 1
Mn Mn3 1 0.50000000 0.50000000 0.24693000 1
Mn Mn4 1 0.50000000 0.50000000 0.75307000 1
Mn Mn5 1 0.50000000 0.00000000 0.24693000 1
Mn Mn6 1 0.50000000 0.00000000 0.75307000 1
Sn Sn7 1 0.33333300 0.66666700 0.00000000 1
Sn Sn8 1 0.33333300 0.66666700 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.32681700 1
Sn Sn10 1 0.00000000 0.00000000 0.67318300 1
Sn Sn11 1 0.66666700 0.33333300 0.00000000 1
Sn Sn12 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_Hf(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39867861
_cell_length_b 5.39867861
_cell_length_c 8.97344200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(MnSn)6
_chemical_formula_sum 'Hf1 Mn6 Sn6'
_cell_volume 226.49814008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.24693000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.75307000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.24693000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.75307000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.24693000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.75307000 1.0
Sn Sn7 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.32681700 1.0
Sn Sn10 1 0.00000000 0.00000000 0.67318300 1.0
Sn Sn11 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn12 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
4.049008499718389,
2.337696499663936,
6.757629966940002
],
[
4.049008499718389,
2.337696499663936,
2.2158120330600015
],
[
-1.0325807986641666e-15,
4.675392999327871,
6.757629966940001
],
[
-1.0325807986641666e-15,
4.675392999327871,
2.215812033060001
],
[
1.3496694999061296,
2.337696499663936,
6.7576299669400015
],
[
1.3496694999061296,
2.337696499663936,
2.215812033060001
],
[
2.69933899981226,
1.5584643331092902,
8.973442000000002
],
[
2.69933899981226,
1.5584643331092902,
4.486721000000001
],
[
0,
0,
6.040768605886
],
[
0,
0,
2.9326733941140004
],
[
-4.8134126321347096e-17,
3.116928666218581,
8.973442
],
[
-4.8134126321347096e-17,
3.116928666218581,
4.486721000000001
]
] |
[
[
5.398677999624519,
0,
1.5293210101374549e-15
],
[
-2.699338999812261,
4.675392999327872,
3.3057372396808906e-16
],
[
0,
0,
8.973442
]
] |
[
72,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.071561
| 0
| 0
| 191
| 191
|
[
"Hf",
"Mn",
"Sn"
] |
mp-1077109
|
mp-1077109
|
SmSiPt
|
# generated using pymatgen
data_SmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81872192
_cell_length_b 7.81872192
_cell_length_c 7.81872192
_cell_angle_alpha 148.99667750
_cell_angle_beta 148.99667750
_cell_angle_gamma 44.41619672
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiPt
_chemical_formula_sum 'Sm2 Si2 Pt2'
_cell_volume 126.43897819
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75232400 0.25232400 0.50000000 1
Sm Sm1 1 0.00232400 0.00232400 0.00000000 1
Si Si2 1 0.33251500 0.83251500 0.50000000 1
Si Si3 1 0.58251500 0.58251500 0.00000000 1
Pt Pt4 1 0.16516100 0.66516100 0.50000000 1
Pt Pt5 1 0.41516100 0.41516100 0.00000000 1
|
# generated using pymatgen
data_SmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17936200
_cell_length_b 4.17936200
_cell_length_c 14.47741401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSiPt
_chemical_formula_sum 'Sm4 Si4 Pt4'
_cell_volume 252.87795684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.25232400 1.0
Sm Sm1 1 0.00000000 0.50000000 0.00232400 1.0
Sm Sm2 1 0.00000000 0.00000000 0.75232400 1.0
Sm Sm3 1 0.50000000 0.00000000 0.50232400 1.0
Si Si4 1 0.00000000 0.00000000 0.33251500 1.0
Si Si5 1 0.50000000 0.00000000 0.08251500 1.0
Si Si6 1 0.50000000 0.50000000 0.83251500 1.0
Si Si7 1 0.00000000 0.50000000 0.58251500 1.0
Pt Pt8 1 0.00000000 0.00000000 0.16516100 1.0
Pt Pt9 1 0.00000000 0.50000000 0.41516100 1.0
Pt Pt10 1 0.50000000 0.50000000 0.66516100 1.0
Pt Pt11 1 0.50000000 0.00000000 0.91516100 1.0
|
[
[
2.9516838209110965,
1.01318034833922,
2.8235078670402856
],
[
0.00863951874964801,
0.009331776325440098,
0.031149591008096632
],
[
1.081227917836492,
3.342875975720208,
3.8983430010976403
],
[
2.1655117316915704,
2.339027403706428,
-0.011017958691303719
],
[
0.4590859123164434,
2.6708836800370315,
1.65522395911442
],
[
1.5433697261715218,
1.6670351080232517,
5.564584919325475
]
] |
[
[
4.027328116016527,
0,
-1.1170026837567566
],
[
-0.3098071394037866,
4.015394288055119,
-1.117002684600977
],
[
0,
0,
7.81872192
]
] |
[
62,
62,
14,
14,
78,
78
] |
[
1,
1,
1
] | -1.121843
| 0
| 0
| 109
| 109
|
[
"Pt",
"Si",
"Sm"
] |
mp-20996
|
mp-20996
|
DyIn5Rh
|
# generated using pymatgen
data_DyIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65925100
_cell_length_b 4.65925100
_cell_length_c 7.56417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIn5Rh
_chemical_formula_sum 'Dy1 In5 Rh1'
_cell_volume 164.20769125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69873000 1
In In3 1 0.00000000 0.50000000 0.30127000 1
In In4 1 0.50000000 0.00000000 0.30127000 1
In In5 1 0.00000000 0.50000000 0.69873000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65925100
_cell_length_b 4.65925100
_cell_length_c 7.56417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIn5Rh
_chemical_formula_sum 'Dy1 In5 Rh1'
_cell_volume 164.20769125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69873000 1.0
In In3 1 0.00000000 0.50000000 0.30127000 1.0
In In4 1 0.50000000 0.00000000 0.30127000 1.0
In In5 1 0.00000000 0.50000000 0.69873000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3296255,
2.3296255,
2.8529684117870526e-16
],
[
2.3296255,
0,
5.285312504099999
],
[
-1.4264842058935263e-16,
2.3296255,
2.2788574959
],
[
2.3296255,
0,
2.2788574959
],
[
-1.4264842058935263e-16,
2.3296255,
5.285312504099999
],
[
0,
0,
3.782085
]
] |
[
[
4.659251,
0,
2.8529684117870526e-16
],
[
-2.8529684117870526e-16,
4.659251,
2.8529684117870526e-16
],
[
0,
0,
7.56417
]
] |
[
66,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.402654
| 0
| 0
| 123
| 123
|
[
"Dy",
"In",
"Rh"
] |
mp-12640
|
mp-12640
|
Ba2DyNbO6
|
# generated using pymatgen
data_Ba2DyNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05272091
_cell_length_b 6.05272091
_cell_length_c 6.05272091
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyNbO6
_chemical_formula_sum 'Ba2 Dy1 Nb1 O6'
_cell_volume 156.79671133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76313800 0.76313800 0.23686200 1
O O5 1 0.76313800 0.23686200 0.76313800 1
O O6 1 0.23686200 0.76313800 0.23686200 1
O O7 1 0.76313800 0.23686200 0.23686200 1
O O8 1 0.23686200 0.23686200 0.76313800 1
O O9 1 0.23686200 0.76313800 0.76313800 1
|
# generated using pymatgen
data_Ba2DyNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55984000
_cell_length_b 8.55984000
_cell_length_c 8.55984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyNbO6
_chemical_formula_sum 'Ba8 Dy4 Nb4 O24'
_cell_volume 627.18684537
_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
Dy Dy8 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76313800 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.26313800 1.0
O O18 1 0.00000000 0.50000000 0.73686200 1.0
O O19 1 0.00000000 0.23686200 0.00000000 1.0
O O20 1 0.73686200 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.76313800 0.00000000 1.0
O O22 1 0.76313800 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.76313800 1.0
O O24 1 0.00000000 0.00000000 0.23686200 1.0
O O25 1 0.00000000 0.73686200 0.50000000 1.0
O O26 1 0.73686200 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.26313800 0.50000000 1.0
O O28 1 0.26313800 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.76313800 1.0
O O30 1 0.50000000 0.50000000 0.23686200 1.0
O O31 1 0.50000000 0.23686200 0.50000000 1.0
O O32 1 0.23686200 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.76313800 0.50000000 1.0
O O34 1 0.26313800 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.26313800 1.0
O O36 1 0.50000000 0.00000000 0.73686200 1.0
O O37 1 0.50000000 0.73686200 0.00000000 1.0
O O38 1 0.23686200 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.26313800 0.00000000 1.0
|
[
[
5.241810070077266,
3.7065194462435658,
9.079081364999999
],
[
1.7472700233590883,
1.2355064820811874,
3.026360454999999
],
[
3.494540046718177,
2.4710129641623766,
6.052720909999998
],
[
0,
0,
0
],
[
5.333632604344834,
3.771447782889895,
6.05272091
],
[
4.414086325531505,
1.170578145434857,
4.460020035184418
],
[
2.5749937679048505,
3.771447782889895,
7.6454217848155785
],
[
2.5749937679048505,
3.771447782889895,
4.460020035184418
],
[
1.6554474890915212,
1.1705781454348574,
6.052720909999999
],
[
4.414086325531505,
1.170578145434857,
7.6454217848155785
]
] |
[
[
5.241810070077265,
0,
3.026360454999999
],
[
1.7472700233590897,
4.942025928324754,
3.026360454999999
],
[
0,
0,
6.05272091
]
] |
[
56,
56,
66,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.459744
| 2.8597
| 0
| 225
| 225
|
[
"Ba",
"Dy",
"Nb",
"O"
] |
mp-756168
|
mp-756168
|
Li2Nb4O11
|
# generated using pymatgen
data_Li2Nb4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20559805
_cell_length_b 8.20559805
_cell_length_c 9.93105310
_cell_angle_alpha 54.35223211
_cell_angle_beta 54.35223211
_cell_angle_gamma 26.72401828
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Nb4O11
_chemical_formula_sum 'Li2 Nb4 O11'
_cell_volume 240.78093907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88500500 0.88500500 0.75930200 1
Li Li1 1 0.11499500 0.11499500 0.24069800 1
Nb Nb2 1 0.84783800 0.84783800 0.14634400 1
Nb Nb3 1 0.37133300 0.37133300 0.42176800 1
Nb Nb4 1 0.62866700 0.62866700 0.57823200 1
Nb Nb5 1 0.15216200 0.15216200 0.85365600 1
O O6 1 0.83586300 0.83586300 0.40876800 1
O O7 1 0.65295900 0.65295900 0.78176400 1
O O8 1 0.82403600 0.82403600 0.99406500 1
O O9 1 0.68359000 0.68359000 0.34874500 1
O O10 1 0.51025500 0.51025500 0.31328900 1
O O11 1 0.48974500 0.48974500 0.68671100 1
O O12 1 0.31641000 0.31641000 0.65125500 1
O O13 1 0.00000000 0.00000000 0.00000000 1
O O14 1 0.17596400 0.17596400 0.00593500 1
O O15 1 0.34704100 0.34704100 0.21823600 1
O O16 1 0.16413700 0.16413700 0.59123200 1
|
# generated using pymatgen
data_Li2Nb4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.96693400
_cell_length_b 3.79267400
_cell_length_c 9.93105310
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.79948725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Nb4O11
_chemical_formula_sum 'Li4 Nb8 O22'
_cell_volume 481.56187820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11499500 0.00000000 0.75930200 1.0
Li Li1 1 0.88500500 0.00000000 0.24069800 1.0
Li Li2 1 0.61499500 0.50000000 0.75930200 1.0
Li Li3 1 0.38500500 0.50000000 0.24069800 1.0
Nb Nb4 1 0.65216200 0.50000000 0.14634400 1.0
Nb Nb5 1 0.12866700 0.50000000 0.42176800 1.0
Nb Nb6 1 0.87133300 0.50000000 0.57823200 1.0
Nb Nb7 1 0.34783800 0.50000000 0.85365600 1.0
Nb Nb8 1 0.15216200 0.00000000 0.14634400 1.0
Nb Nb9 1 0.62866700 0.00000000 0.42176800 1.0
Nb Nb10 1 0.37133300 0.00000000 0.57823200 1.0
Nb Nb11 1 0.84783800 0.00000000 0.85365600 1.0
O O12 1 0.16413700 0.00000000 0.40876800 1.0
O O13 1 0.34704100 0.00000000 0.78176400 1.0
O O14 1 0.17596400 0.00000000 0.99406500 1.0
O O15 1 0.81641000 0.50000000 0.34874500 1.0
O O16 1 0.98974500 0.50000000 0.31328900 1.0
O O17 1 0.01025500 0.50000000 0.68671100 1.0
O O18 1 0.18359000 0.50000000 0.65125500 1.0
O O19 1 0.00000000 0.00000000 0.00000000 1.0
O O20 1 0.82403600 0.00000000 0.00593500 1.0
O O21 1 0.65295900 0.00000000 0.21823600 1.0
O O22 1 0.83586300 0.00000000 0.59123200 1.0
O O23 1 0.66413700 0.50000000 0.40876800 1.0
O O24 1 0.84704100 0.50000000 0.78176400 1.0
O O25 1 0.67596400 0.50000000 0.99406500 1.0
O O26 1 0.31641000 0.00000000 0.34874500 1.0
O O27 1 0.48974500 0.00000000 0.31328900 1.0
O O28 1 0.51025500 0.00000000 0.68671100 1.0
O O29 1 0.68359000 0.00000000 0.65125500 1.0
O O30 1 0.50000000 0.50000000 0.00000000 1.0
O O31 1 0.32403600 0.50000000 0.00593500 1.0
O O32 1 0.15295900 0.50000000 0.21823600 1.0
O O33 1 0.33586300 0.50000000 0.59123200 1.0
|
[
[
3.9304078886737828,
3.6404550982076844,
8.260746313968829
],
[
1.1671636556976641,
4.0938723080735135,
3.372439298680892
],
[
3.3545741324071683,
1.2218690436443054,
2.3287290838131978
],
[
2.5438587459330964,
6.462541013556756,
5.8379194932996885
],
[
2.553712798438351,
1.271786392724444,
5.7952661193500346
],
[
1.742997411964279,
6.5124583626368935,
9.304456528836525
],
[
4.3781583067880225,
7.111760456039996,
6.322653736345958
],
[
3.6921866199462223,
7.056166110643649,
9.29188967883106
],
[
3.546899924064279,
2.7678296085940084,
9.920764729583786
],
[
2.9244363491411303,
2.19712905793933,
4.190585179032664
],
[
2.8197337873040595,
5.1526166523919406,
4.6437913620869775
],
[
2.277837757067388,
2.5817107538892587,
6.9893942505627455
],
[
2.1731351952303166,
5.537198348341866,
7.4426004336170575
],
[
0,
0,
0
],
[
1.5506716203071678,
4.966497797687189,
1.712420883065937
],
[
1.4053849244252246,
0.6781612956375482,
2.341295933818662
],
[
0.7194132375834245,
0.6225669502411983,
5.310531876303766
]
] |
[
[
3.6953398812905944,
0,
0.8537208160362975
],
[
1.4022316630808527,
7.7343274062811975,
2.354944860005196
],
[
0,
0,
8.42451993660823
]
] |
[
3,
3,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.890844
| 2.5366
| 0.065937
| 12
| 12
|
[
"Li",
"Nb",
"O"
] |
mp-1078237
|
mp-1078237
|
NaNiF3
|
# generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32235211
_cell_length_b 5.32235211
_cell_length_c 7.44256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.65169369
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiF3
_chemical_formula_sum 'Na2 Ni2 F6'
_cell_volume 115.89828930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74435000 0.25565000 0.25000000 1
Na Na1 1 0.25565000 0.74435000 0.75000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.07583100 0.92416900 0.25000000 1
F F5 1 0.92416900 0.07583100 0.75000000 1
F F6 1 0.37283100 0.62716900 0.44227300 1
F F7 1 0.62716900 0.37283100 0.55772700 1
F F8 1 0.37283100 0.62716900 0.05772700 1
F F9 1 0.62716900 0.37283100 0.94227300 1
|
# generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05426800
_cell_length_b 10.19711601
_cell_length_c 7.44256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiF3
_chemical_formula_sum 'Na4 Ni4 F12'
_cell_volume 231.79657899
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.25565000 0.75000000 1.0
Na Na1 1 0.50000000 0.24435000 0.25000000 1.0
Na Na2 1 0.50000000 0.75565000 0.75000000 1.0
Na Na3 1 0.00000000 0.74435000 0.25000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.50000000 0.42416900 0.75000000 1.0
F F9 1 0.00000000 0.07583100 0.25000000 1.0
F F10 1 0.50000000 0.12716900 0.94227300 1.0
F F11 1 0.00000000 0.37283100 0.05772700 1.0
F F12 1 0.50000000 0.12716900 0.55772700 1.0
F F13 1 0.00000000 0.37283100 0.44227300 1.0
F F14 1 0.00000000 0.92416900 0.75000000 1.0
F F15 1 0.50000000 0.57583100 0.25000000 1.0
F F16 1 0.00000000 0.62716900 0.94227300 1.0
F F17 1 0.50000000 0.87283100 0.05772700 1.0
F F18 1 0.00000000 0.62716900 0.55772700 1.0
F F19 1 0.50000000 0.87283100 0.44227300 1.0
|
[
[
-1.4475606430154308e-16,
2.606892707708458,
5.58192225
],
[
1.5271340011337267,
2.4916652968064215,
1.8606407500000008
],
[
0,
0,
3.7212815
],
[
0,
0,
0
],
[
1.5271340011337269,
4.325300500434143,
5.581922250000001
],
[
-2.0997902796056203e-16,
0.7732575040807348,
1.8606407500000002
],
[
1.527134001133727,
1.296757045752305,
4.150918334300999
],
[
-7.226016608895571e-17,
3.801800958762574,
3.2916446656990006
],
[
1.527134001133727,
1.296757045752305,
7.0129261656990005
],
[
-7.226016608895571e-17,
3.801800958762574,
0.42963683430100036
]
] |
[
[
3.0542680022674538,
0,
8.652037085343923e-16
],
[
-1.527134001133727,
5.098558004514879,
3.2590007377233306e-16
],
[
0,
0,
7.442563
]
] |
[
11,
11,
28,
28,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.586054
| 5.3201
| 0.012497
| 63
| 63
|
[
"F",
"Na",
"Ni"
] |
mp-2128
|
mp-2128
|
Sn4Pd
|
# generated using pymatgen
data_Sn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68663363
_cell_length_b 6.68663363
_cell_length_c 6.52988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.23283861
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Pd
_chemical_formula_sum 'Sn8 Pd2'
_cell_volume 249.64379691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20283600 0.45613900 0.32892900 1
Sn Sn1 1 0.54386100 0.79716400 0.67107100 1
Sn Sn2 1 0.45613900 0.20283600 0.67107100 1
Sn Sn3 1 0.79716400 0.54386100 0.32892900 1
Sn Sn4 1 0.95613900 0.70283600 0.82892900 1
Sn Sn5 1 0.29716400 0.04386100 0.17107100 1
Sn Sn6 1 0.70283600 0.95613900 0.17107100 1
Sn Sn7 1 0.04386100 0.29716400 0.82892900 1
Pd Pd8 1 0.50000000 0.50000000 0.00000000 1
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56164800
_cell_length_b 11.65285599
_cell_length_c 6.52988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Pd
_chemical_formula_sum 'Sn16 Pd4'
_cell_volume 499.28759319
_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 0.32948750 0.12665150 0.32892900 1.0
Sn Sn1 1 0.67051250 0.12665150 0.67107100 1.0
Sn Sn2 1 0.82948750 0.37334850 0.67107100 1.0
Sn Sn3 1 0.17051250 0.37334850 0.32892900 1.0
Sn Sn4 1 0.32948750 0.37334850 0.82892900 1.0
Sn Sn5 1 0.67051250 0.37334850 0.17107100 1.0
Sn Sn6 1 0.82948750 0.12665150 0.17107100 1.0
Sn Sn7 1 0.17051250 0.12665150 0.82892900 1.0
Sn Sn8 1 0.82948750 0.62665150 0.32892900 1.0
Sn Sn9 1 0.17051250 0.62665150 0.67107100 1.0
Sn Sn10 1 0.32948750 0.87334850 0.67107100 1.0
Sn Sn11 1 0.67051250 0.87334850 0.32892900 1.0
Sn Sn12 1 0.82948750 0.87334850 0.82892900 1.0
Sn Sn13 1 0.17051250 0.87334850 0.17107100 1.0
Sn Sn14 1 0.32948750 0.62665150 0.17107100 1.0
Sn Sn15 1 0.67051250 0.62665150 0.82892900 1.0
Pd Pd16 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd17 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd18 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.382015785764001,
4.557802075639823,
-0.8727245718952771
],
[
2.1478682142360013,
2.6079844059444146,
0.22520517273329163
],
[
2.1478682142360017,
3.1095368012849924,
3.2419291694474297
],
[
4.382015785764,
1.1597191315895843,
4.339858914075998
],
[
1.1170737857639998,
0.25077619767028925,
4.851678813357069
],
[
5.412810214236002,
4.018479735204288,
2.7301092701663596
],
[
5.412810214236001,
1.6990414720251195,
0.7370250720143616
],
[
1.1170737857640025,
5.466745009559118,
-1.384544471176347
],
[
1.0944961364724768e-15,
2.8587606036147037,
5.076883986090361
],
[
3.264942,
0,
1.9992003848508788e-16
]
] |
[
[
6.529884,
0,
3.9984007697017576e-16
],
[
2.1889922729449535e-15,
5.7175212072294075,
-3.2194992878192785
],
[
0,
0,
6.68663363
]
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
46,
46
] |
[
1,
1,
1
] | -0.236844
| 0
| 0
| 68
| 68
|
[
"Sn",
"Pd"
] |
mp-1220318
|
mp-1220318
|
NbH
|
# generated using pymatgen
data_NbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01697150
_cell_length_b 3.01697150
_cell_length_c 3.01697150
_cell_angle_alpha 64.36819919
_cell_angle_beta 64.36819919
_cell_angle_gamma 97.74864802
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbH
_chemical_formula_sum 'Nb1 H1'
_cell_volume 20.49650618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21392800
_cell_length_b 3.21392800
_cell_length_c 3.96860200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbH
_chemical_formula_sum 'Nb2 H2'
_cell_volume 40.99301221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.00000000 0.00000000 0.50000000 1.0
H H3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.8987192763249816,
1.2488121129327714,
-2.520521569238099e-10
]
] |
[
[
2.7200790809494997,
0,
-1.3051003134759083
],
[
-1.6427196092490362,
2.497624225865543,
-0.4067708735522876
],
[
0,
0,
3.0169715
]
] |
[
41,
1
] |
[
1,
1,
1
] | -0.201245
| 0
| 0.053911
| 139
| 139
|
[
"H",
"Nb"
] |
mp-642817
|
mp-642817
|
KHO
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97908700
_cell_length_b 5.99113800
_cell_length_c 8.04629470
_cell_angle_alpha 66.62581110
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K4 H4 O4'
_cell_volume 176.07588737
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75389000 0.29185000 0.43721800 1
K K1 1 0.74611000 0.29185000 0.93721800 1
K K2 1 0.24611000 0.70815000 0.56278200 1
K K3 1 0.25389000 0.70815000 0.06278200 1
H H4 1 0.64874600 0.92899500 0.26427000 1
H H5 1 0.85125400 0.92899500 0.76427000 1
H H6 1 0.35125400 0.07100500 0.73573000 1
H H7 1 0.14874600 0.07100500 0.23573000 1
O O8 1 0.76545100 0.77665500 0.28710200 1
O O9 1 0.73454900 0.77665500 0.78710200 1
O O10 1 0.23454900 0.22334500 0.71289800 1
O O11 1 0.26545100 0.22334500 0.21289800 1
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99113800
_cell_length_b 3.97908700
_cell_length_c 8.04629470
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.37418890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K4 H4 O4'
_cell_volume 176.07588734
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.29185000 0.24611000 0.56278200 1.0
K K1 1 0.29185000 0.25389000 0.06278200 1.0
K K2 1 0.70815000 0.75389000 0.43721800 1.0
K K3 1 0.70815000 0.74611000 0.93721800 1.0
H H4 1 0.92899500 0.35125400 0.73573000 1.0
H H5 1 0.92899500 0.14874600 0.23573000 1.0
H H6 1 0.07100500 0.64874600 0.26427000 1.0
H H7 1 0.07100500 0.85125400 0.76427000 1.0
O O8 1 0.77665500 0.23454900 0.71289800 1.0
O O9 1 0.77665500 0.26545100 0.21289800 1.0
O O10 1 0.22334500 0.76545100 0.28710200 1.0
O O11 1 0.22334500 0.73454900 0.78710200 1.0
|
[
[
2.9997938984299997,
4.084510186823457,
1.9055484132112435
],
[
2.9688366015700005,
1.2833241610868604,
6.916301214894237
],
[
0.9792931015699999,
1.5178618646497348,
3.869941678211316
],
[
1.0102503984299998,
4.31904789038633,
-1.1408111234716785
],
[
2.5814167749020007,
1.0827424345279655,
1.677032932173011
],
[
3.387213725097999,
3.8839284602645616,
4.564777977884292
],
[
1.397670225098,
4.519629616945226,
4.098457159249548
],
[
0.5918732749019998,
1.7184435912086296,
1.2107121135382684
],
[
3.0457961232370003,
0.35719043488577673,
2.1323179234851026
],
[
2.922834376763,
3.158376460622373,
5.020062969196381
],
[
0.9332908767629996,
5.245181616587416,
3.6431721679374576
],
[
1.056252623237,
2.4439955908508195,
0.7554271222261778
]
] |
[
[
3.979087,
0,
2.436488079039422e-16
],
[
-3.430463500234618e-16,
5.602372051473193,
-2.1230077559717144
],
[
0,
0,
7.898497847394274
]
] |
[
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.551604
| 3.6423
| 0.002201
| 14
| 14
|
[
"H",
"K",
"O"
] |
mp-29751
|
mp-29751
|
CsMgI3
|
# generated using pymatgen
data_CsMgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37728644
_cell_length_b 8.37728644
_cell_length_c 7.12069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMgI3
_chemical_formula_sum 'Cs2 Mg2 I6'
_cell_volume 432.77227081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.16180200 0.83819800 0.25000000 1
I I5 1 0.32360300 0.16180200 0.75000000 1
I I6 1 0.83819800 0.67639700 0.75000000 1
I I7 1 0.16180200 0.32360300 0.25000000 1
I I8 1 0.67639700 0.83819800 0.25000000 1
I I9 1 0.83819800 0.16180200 0.75000000 1
|
# generated using pymatgen
data_CsMgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37728644
_cell_length_b 8.37728644
_cell_length_c 7.12069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMgI3
_chemical_formula_sum 'Cs2 Mg2 I6'
_cell_volume 432.77228589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.75000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
I I4 1 0.16180200 0.83819800 0.25000000 1.0
I I5 1 0.32360400 0.16180200 0.75000000 1.0
I I6 1 0.83819800 0.67639600 0.75000000 1.0
I I7 1 0.16180200 0.32360400 0.25000000 1.0
I I8 1 0.67639600 0.83819800 0.25000000 1.0
I I9 1 0.83819800 0.16180200 0.75000000 1.0
|
[
[
1.7801725000000017,
4.836628411607565,
2.937645177205416e-7
],
[
5.340517500000001,
2.4183142058037834,
4.188643366882258
],
[
0,
0,
0
],
[
3.560345,
0,
2.1800825540551416e-16
],
[
5.3405175000000025,
6.081078392028956,
2.155451038501928
],
[
1.7801725000000017,
4.907221421589184,
4.188647706695377
],
[
1.7801725000000004,
1.1738642253823914,
6.344102337736649
],
[
5.3405175000000025,
6.081078392028956,
-2.1554586770898725
],
[
5.340517500000001,
2.3477211958221647,
-0.0000040460486019133805
],
[
1.7801725000000004,
1.1738642253823923,
2.0331926221448473
]
] |
[
[
7.12069,
0,
4.360165108110283e-16
],
[
2.7776046217532236e-15,
7.254942617411347,
-4.188642779353223
],
[
0,
0,
8.37728644
]
] |
[
55,
55,
12,
12,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.497126
| 3.1807
| 0
| 194
| 194
|
[
"Cs",
"Mg",
"I"
] |
mp-1188357
|
mp-1188357
|
La5PPb3
|
# generated using pymatgen
data_La5PPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66084595
_cell_length_b 9.66084595
_cell_length_c 7.32127100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999966
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5PPb3
_chemical_formula_sum 'La10 P2 Pb6'
_cell_volume 591.76248563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76383200 0.76383200 0.25000000 1
La La1 1 0.23616800 0.00000000 0.25000000 1
La La2 1 0.00000000 0.23616800 0.25000000 1
La La3 1 0.23616800 0.23616800 0.75000000 1
La La4 1 0.76383200 0.00000000 0.75000000 1
La La5 1 0.00000000 0.76383200 0.75000000 1
La La6 1 0.66666700 0.33333300 0.50000000 1
La La7 1 0.33333300 0.66666700 0.50000000 1
La La8 1 0.33333300 0.66666700 0.00000000 1
La La9 1 0.66666700 0.33333300 0.00000000 1
P P10 1 0.00000000 0.00000000 0.50000000 1
P P11 1 0.00000000 0.00000000 0.00000000 1
Pb Pb12 1 0.40191700 0.40191700 0.25000000 1
Pb Pb13 1 0.59808300 0.00000000 0.25000000 1
Pb Pb14 1 0.00000000 0.59808300 0.25000000 1
Pb Pb15 1 0.59808300 0.59808300 0.75000000 1
Pb Pb16 1 0.40191700 0.00000000 0.75000000 1
Pb Pb17 1 0.00000000 0.40191700 0.75000000 1
|
# generated using pymatgen
data_La5PPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66084595
_cell_length_b 9.66084595
_cell_length_c 7.32127100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5PPb3
_chemical_formula_sum 'La10 P2 Pb6'
_cell_volume 591.76248361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76383200 0.76383200 0.25000000 1.0
La La1 1 0.23616800 0.00000000 0.25000000 1.0
La La2 1 0.00000000 0.23616800 0.25000000 1.0
La La3 1 0.23616800 0.23616800 0.75000000 1.0
La La4 1 0.76383200 0.00000000 0.75000000 1.0
La La5 1 0.00000000 0.76383200 0.75000000 1.0
La La6 1 0.66666667 0.33333333 0.50000000 1.0
La La7 1 0.33333333 0.66666667 0.50000000 1.0
La La8 1 0.33333333 0.66666667 0.00000000 1.0
La La9 1 0.66666667 0.33333333 0.00000000 1.0
P P10 1 0.00000000 0.00000000 0.50000000 1.0
P P11 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.40191700 0.40191700 0.25000000 1.0
Pb Pb13 1 0.59808300 0.00000000 0.25000000 1.0
Pb Pb14 1 0.00000000 0.59808300 0.25000000 1.0
Pb Pb15 1 0.59808300 0.59808300 0.75000000 1.0
Pb Pb16 1 0.40191700 0.00000000 0.75000000 1.0
Pb Pb17 1 0.00000000 0.40191700 0.75000000 1.0
|
[
[
5.490953250000001,
1.9759085566366001,
-1.1407913448850775
],
[
5.490953250000003,
6.390629486775716,
3.689631603917439
],
[
5.490953250000004,
8.366538043412316,
-2.5488403583284374
],
[
1.8303177500000034,
6.390629486775716,
5.97121427023704
],
[
1.8303177500000016,
1.975908556636602,
1.1407913214345202
],
[
1.830317750000004,
8.366538043412314,
2.5488402590323633
],
[
3.660635500000001,
2.788846014470773,
4.8304229584506535
],
[
3.6606355000000024,
5.577692028941543,
-3.3098690985746475e-8
],
[
2.135457711425994e-15,
5.577692028941543,
-3.3098691429835685e-8
],
[
7.321271000000001,
2.788846014470773,
4.830422958450654
],
[
3.6606355,
0,
2.2414927739600854e-16
],
[
0,
0,
0
],
[
5.490953250000002,
5.003884172618168,
-2.8889938938505715
],
[
5.490953250000001,
3.362653870794149,
1.9414290908886827
],
[
5.490953250000004,
8.366538043412314,
0.9475647036658145
],
[
1.8303177500000014,
3.3626538707941482,
-1.941429130797465
],
[
1.830317750000003,
5.003884172618169,
2.888993834463276
],
[
1.830317750000004,
8.366538043412314,
-0.9475648029618859
]
] |
[
[
7.321271,
0,
4.482985547920171e-16
],
[
3.2031865671389913e-15,
8.366538043412316,
-4.830423024648037
],
[
0,
0,
9.660845949999999
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
15,
15,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.862708
| 0
| 0
| 193
| 193
|
[
"La",
"P",
"Pb"
] |
mp-1106347
|
mp-1106347
|
Th(BRh)4
|
# generated using pymatgen
data_Th(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39230400
_cell_length_b 5.39230400
_cell_length_c 7.62243600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(BRh)4
_chemical_formula_sum 'Th2 B8 Rh8'
_cell_volume 221.63713274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.83387500 0.50000000 0.15209100 1
B B3 1 0.16612500 0.50000000 0.15209100 1
B B4 1 0.00000000 0.33387500 0.65209100 1
B B5 1 0.00000000 0.66612500 0.65209100 1
B B6 1 0.66612500 0.00000000 0.34790900 1
B B7 1 0.33387500 0.00000000 0.34790900 1
B B8 1 0.50000000 0.16612500 0.84790900 1
B B9 1 0.50000000 0.83387500 0.84790900 1
Rh Rh10 1 0.24953800 0.50000000 0.85521900 1
Rh Rh11 1 0.75046200 0.50000000 0.85521900 1
Rh Rh12 1 0.00000000 0.74953800 0.35521900 1
Rh Rh13 1 0.00000000 0.25046200 0.35521900 1
Rh Rh14 1 0.25046200 0.00000000 0.64478100 1
Rh Rh15 1 0.74953800 0.00000000 0.64478100 1
Rh Rh16 1 0.50000000 0.75046200 0.14478100 1
Rh Rh17 1 0.50000000 0.24953800 0.14478100 1
|
# generated using pymatgen
data_Th(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39230400
_cell_length_b 5.39230400
_cell_length_c 7.62243600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(BRh)4
_chemical_formula_sum 'Th2 B8 Rh8'
_cell_volume 221.63713274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.83387500 0.50000000 0.15209100 1.0
B B3 1 0.16612500 0.50000000 0.15209100 1.0
B B4 1 0.00000000 0.33387500 0.65209100 1.0
B B5 1 0.00000000 0.66612500 0.65209100 1.0
B B6 1 0.66612500 0.00000000 0.34790900 1.0
B B7 1 0.33387500 0.00000000 0.34790900 1.0
B B8 1 0.50000000 0.16612500 0.84790900 1.0
B B9 1 0.50000000 0.83387500 0.84790900 1.0
Rh Rh10 1 0.24953800 0.50000000 0.85521900 1.0
Rh Rh11 1 0.75046200 0.50000000 0.85521900 1.0
Rh Rh12 1 0.00000000 0.74953800 0.35521900 1.0
Rh Rh13 1 0.00000000 0.25046200 0.35521900 1.0
Rh Rh14 1 0.25046200 0.00000000 0.64478100 1.0
Rh Rh15 1 0.74953800 0.00000000 0.64478100 1.0
Rh Rh16 1 0.50000000 0.75046200 0.14478100 1.0
Rh Rh17 1 0.50000000 0.24953800 0.14478100 1.0
|
[
[
0,
0,
0
],
[
2.696152,
2.696152,
3.8112180000000007
],
[
4.496507498000001,
2.696152,
1.1593039136760006
],
[
0.8957965019999999,
2.696152,
1.1593039136760004
],
[
-1.1023997989765195e-16,
1.800355498,
4.970521913676
],
[
-2.1994341178382152e-16,
3.591948502,
4.970521913676
],
[
3.591948502,
0,
2.6519140863240005
],
[
1.800355498,
0,
2.6519140863240005
],
[
2.696152,
0.895796502,
6.463132086324001
],
[
2.6961519999999997,
4.496507498000001,
6.463132086324001
],
[
1.345584755552,
2.696152,
6.518852093484
],
[
4.046719244448,
2.696152,
6.518852093484001
],
[
-2.474849990341483e-16,
4.041736755552001,
2.7076340934840006
],
[
-8.269839264732522e-17,
1.3505672444480001,
2.707634093484
],
[
1.3505672444480001,
0,
4.914801906516001
],
[
4.041736755552001,
0,
4.914801906516001
],
[
2.6961519999999997,
4.046719244448,
1.1035839065160005
],
[
2.696152,
1.3455847555520002,
1.1035839065160002
]
] |
[
[
5.392304,
0,
3.301833916814735e-16
],
[
-3.301833916814735e-16,
5.392304,
3.301833916814735e-16
],
[
0,
0,
7.622436
]
] |
[
90,
90,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.584869
| 0
| 0.025339
| 137
| 137
|
[
"B",
"Rh",
"Th"
] |
mp-1212509
|
mp-1212509
|
Ho12Ni6Pb
|
# generated using pymatgen
data_Ho12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38710443
_cell_length_b 8.38710443
_cell_length_c 8.38710443
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho12Ni6Pb
_chemical_formula_sum 'Ho12 Ni6 Pb1'
_cell_volume 454.16562573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81215700 0.69452100 0.50667900 1
Ho Ho1 1 0.18784300 0.30547900 0.49332100 1
Ho Ho2 1 0.18784300 0.69452100 0.88236400 1
Ho Ho3 1 0.81215700 0.30547900 0.11763600 1
Ho Ho4 1 0.69452100 0.50667900 0.81215700 1
Ho Ho5 1 0.30547900 0.49332100 0.18784300 1
Ho Ho6 1 0.69452100 0.88236400 0.18784300 1
Ho Ho7 1 0.30547900 0.11763600 0.81215700 1
Ho Ho8 1 0.50667900 0.81215700 0.69452100 1
Ho Ho9 1 0.49332100 0.18784300 0.30547900 1
Ho Ho10 1 0.11763600 0.81215700 0.30547900 1
Ho Ho11 1 0.88236400 0.18784300 0.69452100 1
Ni Ni12 1 0.87654000 0.37654000 0.50000000 1
Ni Ni13 1 0.12346000 0.62346000 0.50000000 1
Ni Ni14 1 0.37654000 0.50000000 0.87654000 1
Ni Ni15 1 0.62346000 0.50000000 0.12346000 1
Ni Ni16 1 0.50000000 0.87654000 0.37654000 1
Ni Ni17 1 0.50000000 0.12346000 0.62346000 1
Pb Pb18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68459400
_cell_length_b 9.68459400
_cell_length_c 9.68459400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho12Ni6Pb
_chemical_formula_sum 'Ho24 Ni12 Pb2'
_cell_volume 908.33125182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31215750 0.50000000 0.19452150 1.0
Ho Ho1 1 0.18784250 0.00000000 0.30547850 1.0
Ho Ho2 1 0.18784250 0.00000000 0.69452150 1.0
Ho Ho3 1 0.31215750 0.50000000 0.80547850 1.0
Ho Ho4 1 0.50000000 0.19452150 0.31215750 1.0
Ho Ho5 1 0.00000000 0.30547850 0.18784250 1.0
Ho Ho6 1 0.00000000 0.69452150 0.18784250 1.0
Ho Ho7 1 0.50000000 0.80547850 0.31215750 1.0
Ho Ho8 1 0.19452150 0.31215750 0.50000000 1.0
Ho Ho9 1 0.30547850 0.18784250 0.00000000 1.0
Ho Ho10 1 0.80547850 0.31215750 0.50000000 1.0
Ho Ho11 1 0.69452150 0.18784250 0.00000000 1.0
Ho Ho12 1 0.81215750 0.00000000 0.69452150 1.0
Ho Ho13 1 0.68784250 0.50000000 0.80547850 1.0
Ho Ho14 1 0.68784250 0.50000000 0.19452150 1.0
Ho Ho15 1 0.81215750 0.00000000 0.30547850 1.0
Ho Ho16 1 0.00000000 0.69452150 0.81215750 1.0
Ho Ho17 1 0.50000000 0.80547850 0.68784250 1.0
Ho Ho18 1 0.50000000 0.19452150 0.68784250 1.0
Ho Ho19 1 0.00000000 0.30547850 0.81215750 1.0
Ho Ho20 1 0.69452150 0.81215750 0.00000000 1.0
Ho Ho21 1 0.80547850 0.68784250 0.50000000 1.0
Ho Ho22 1 0.30547850 0.81215750 0.00000000 1.0
Ho Ho23 1 0.19452150 0.68784250 0.50000000 1.0
Ni Ni24 1 0.50000000 0.37654000 0.00000000 1.0
Ni Ni25 1 0.00000000 0.12346000 0.50000000 1.0
Ni Ni26 1 0.37654000 0.00000000 0.50000000 1.0
Ni Ni27 1 0.12346000 0.50000000 0.00000000 1.0
Ni Ni28 1 0.00000000 0.50000000 0.37654000 1.0
Ni Ni29 1 0.50000000 0.00000000 0.12346000 1.0
Ni Ni30 1 0.00000000 0.87654000 0.50000000 1.0
Ni Ni31 1 0.50000000 0.62346000 0.00000000 1.0
Ni Ni32 1 0.87654000 0.50000000 0.00000000 1.0
Ni Ni33 1 0.62346000 0.00000000 0.50000000 1.0
Ni Ni34 1 0.50000000 0.00000000 0.87654000 1.0
Ni Ni35 1 0.00000000 0.50000000 0.62346000 1.0
Pb Pb36 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb37 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.1582306935978255,
1.2863499224179924,
0.6577474816217767
],
[
0.7954882518175794,
5.561692168371031,
2.137953994425127
],
[
-2.280841153825969,
5.561685320328942,
-0.037339388564827866
],
[
6.234560099241373,
1.2863567704600822,
2.8330408646117307
],
[
-1.260587933680468,
4.756115888978973,
4.933649880011141
],
[
5.214306879095873,
2.091926201810049,
-2.137948403964237
],
[
3.6761401994146263,
4.756109040936884,
0.03733938834610852
],
[
0.27757874600077836,
2.0919330498521407,
2.758362087700796
],
[
1.9504565375902188,
0.805576279392058,
5.628750729054381
],
[
2.0032624078251864,
6.042465811396965,
-2.833049253007477
],
[
3.488619263552519,
3.4697522704768007,
3.4534517539381304
],
[
0.46509968186288586,
3.3782898203122222,
-0.6577502778912266
],
[
0.488126141000985,
6.00258281426021,
-0.6903146086950502
],
[
3.4655928044144204,
0.8454592765288135,
3.4860160847419523
],
[
-1.4887333317067184,
4.269480321923324,
2.1053868682815007
],
[
5.442452277122124,
2.5785617688656983,
0.6903146077654041
],
[
2.953111754709675,
3.424021045394512,
-2.1053868685110473
],
[
1.0006071907057301,
3.424021045394512,
4.901088344557952
],
[
0,
0,
0
]
] |
[
[
7.907437890830814,
0,
-2.795701477906194
],
[
-3.953718945415408,
6.848042090789022,
-2.7957014760469034
],
[
0,
0,
8.38710443
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
82
] |
[
1,
1,
1
] | -0.386684
| 0
| 0
| 204
| 204
|
[
"Ho",
"Ni",
"Pb"
] |
mp-1007758
|
mp-1007758
|
HfCd
|
# generated using pymatgen
data_HfCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08787000
_cell_length_b 3.08787000
_cell_length_c 9.16896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCd
_chemical_formula_sum 'Hf2 Cd2'
_cell_volume 87.42550342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.88303800 1
Hf Hf1 1 0.50000000 0.00000000 0.11696200 1
Cd Cd2 1 0.00000000 0.50000000 0.37572900 1
Cd Cd3 1 0.50000000 0.00000000 0.62427100 1
|
# generated using pymatgen
data_HfCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08787000
_cell_length_b 3.08787000
_cell_length_c 9.16896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCd
_chemical_formula_sum 'Hf2 Cd2'
_cell_volume 87.42550342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.88303800 1.0
Hf Hf1 1 0.50000000 0.00000000 0.11696200 1.0
Cd Cd2 1 0.00000000 0.50000000 0.37572900 1.0
Cd Cd3 1 0.50000000 0.00000000 0.62427100 1.0
|
[
[
-9.453875279207844e-17,
1.543935,
8.096540983517999
],
[
1.543935,
0,
1.072420016482
],
[
-9.453875279207844e-17,
1.543935,
3.4450445475689997
],
[
1.543935,
0,
5.723916452431
]
] |
[
[
3.08787,
0,
1.8907750558415689e-16
],
[
-1.8907750558415689e-16,
3.08787,
1.8907750558415689e-16
],
[
0,
0,
9.168961
]
] |
[
72,
72,
48,
48
] |
[
1,
1,
1
] | -0.069366
| 0
| 0
| 129
| 129
|
[
"Cd",
"Hf"
] |
mp-770690
|
mp-770690
|
Mn3TeO6
|
# generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42591029
_cell_length_b 5.42813659
_cell_length_c 10.02080963
_cell_angle_alpha 74.32805352
_cell_angle_beta 74.32969488
_cell_angle_gamma 60.02355416
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3TeO6
_chemical_formula_sum 'Mn6 Te2 O12'
_cell_volume 242.90144721
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31662700 0.31654700 0.05027800 1
Mn Mn1 1 0.07065800 0.07036700 0.78865800 1
Mn Mn2 1 0.57039000 0.57032000 0.28887600 1
Mn Mn3 1 0.17934000 0.17934900 0.46265900 1
Mn Mn4 1 0.67906200 0.67895400 0.96341400 1
Mn Mn5 1 0.81630000 0.81638600 0.55097400 1
Te Te6 1 0.42271900 0.42270800 0.73164000 1
Te Te7 1 0.92263700 0.92277700 0.23204500 1
O O8 1 0.66994300 0.28401200 0.12570500 1
O O9 1 0.16988500 0.78426800 0.62564700 1
O O10 1 0.28401200 0.92010700 0.12566400 1
O O11 1 0.78441600 0.41970700 0.62552100 1
O O12 1 0.92067200 0.67057100 0.12532600 1
O O13 1 0.41975100 0.17041200 0.62510500 1
O O14 1 0.58850100 0.89181000 0.36308400 1
O O15 1 0.08848200 0.39210800 0.86282400 1
O O16 1 0.15650600 0.58895400 0.36322800 1
O O17 1 0.65599900 0.08861300 0.86281600 1
O O18 1 0.89152100 0.15633000 0.36350800 1
O O19 1 0.39258100 0.65570200 0.86301600 1
|
# generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42743305
_cell_length_b 5.42743305
_cell_length_c 14.28119147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3TeO6
_chemical_formula_sum 'Mn9 Te3 O18'
_cell_volume 364.32084681
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.63289817 1.0
Mn Mn1 1 0.66666667 0.33333333 0.47413750 1.0
Mn Mn2 1 0.00000000 0.00000000 0.35795783 1.0
Mn Mn3 1 0.66666667 0.33333333 0.96623150 1.0
Mn Mn4 1 0.33333333 0.66666667 0.80747083 1.0
Mn Mn5 1 0.66666667 0.33333333 0.69129117 1.0
Mn Mn6 1 0.33333333 0.66666667 0.29956483 1.0
Mn Mn7 1 0.00000000 0.00000000 0.14080417 1.0
Mn Mn8 1 0.33333333 0.66666667 0.02462450 1.0
Te Te9 1 0.33333333 0.66666667 0.51208717 1.0
Te Te10 1 0.00000000 0.00000000 0.84542050 1.0
Te Te11 1 0.66666667 0.33333333 0.17875383 1.0
O O12 1 0.00732467 0.62881083 0.58286483 1.0
O O13 1 0.37118917 0.37851383 0.58286483 1.0
O O14 1 0.62148617 0.99267533 0.58286483 1.0
O O15 1 0.32041300 0.94422900 0.42467950 1.0
O O16 1 0.62381600 0.67958700 0.42467950 1.0
O O17 1 0.05577100 0.37618400 0.42467950 1.0
O O18 1 0.67399133 0.96214417 0.91619817 1.0
O O19 1 0.03785583 0.71184717 0.91619817 1.0
O O20 1 0.28815283 0.32600867 0.91619817 1.0
O O21 1 0.98707967 0.27756233 0.75801283 1.0
O O22 1 0.29048267 0.01292033 0.75801283 1.0
O O23 1 0.72243767 0.70951733 0.75801283 1.0
O O24 1 0.34065800 0.29547750 0.24953150 1.0
O O25 1 0.70452250 0.04518050 0.24953150 1.0
O O26 1 0.95481950 0.65934200 0.24953150 1.0
O O27 1 0.65374633 0.61089567 0.09134617 1.0
O O28 1 0.95714933 0.34625367 0.09134617 1.0
O O29 1 0.38910433 0.04285067 0.09134617 1.0
|
[
[
2.4155871879834945,
1.4687315686056792,
1.4320098572625344
],
[
0.5384017105252054,
0.32649254072247036,
8.10972320508857
],
[
4.351755303975027,
2.6462010008219665,
4.566963124628762
],
[
1.36833805455263,
0.8321530076034838,
5.1620278193599125
],
[
5.180802293632204,
3.1502467988358767,
11.644933616711237
],
[
6.228358324976775,
3.787911085455607,
7.91459572866675
],
[
3.225206853100001,
1.961303009986414,
8.570955091179279
],
[
7.0398111923869005,
4.281549693041611,
5.030511584241522
],
[
4.183131770076042,
1.3177739490907705,
2.657944455796744
],
[
2.7740720101525884,
3.6388882846693815,
7.668433957888659
],
[
3.6970586946011976,
4.2691612853543575,
3.0246382787875365
],
[
5.107579650162382,
1.947378810934186,
8.033240156173274
],
[
6.422865495154935,
3.1113509105803527,
3.58841199966149
],
[
2.6028047493648896,
0.790686640749181,
7.129097425808895
],
[
5.219713828349712,
4.137867363134798,
5.808529828147318
],
[
1.4054646572593896,
1.8193235061549649,
9.350816463446671
],
[
2.2343502207562778,
2.7326600228610256,
4.732787159711666
],
[
3.6402538184645885,
0.4111512997717718,
9.737444838122693
],
[
5.033569958728146,
0.725348229868316,
5.178436093751827
],
[
3.628224441489911,
3.042360935336241,
10.184918838386091
]
] |
[
[
5.224239308366772,
0,
1.4655463568387572
],
[
2.4054941872557585,
4.639853066387232,
1.4662974040461896
],
[
0,
0,
10.02080963
]
] |
[
25,
25,
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.893359
| 0.5374
| 0.026894
| 146
| 146
|
[
"Mn",
"Te",
"O"
] |
mp-1078866
|
mp-1078866
|
Y(BC)2
|
# generated using pymatgen
data_Y(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35263100
_cell_length_b 5.35263100
_cell_length_c 3.58717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BC)2
_chemical_formula_sum 'Y2 B4 C4'
_cell_volume 102.77495499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.86335600 0.36335600 0.50000000 1
B B3 1 0.13664400 0.63664400 0.50000000 1
B B4 1 0.36335600 0.13664400 0.50000000 1
B B5 1 0.63664400 0.86335600 0.50000000 1
C C6 1 0.66189900 0.16189900 0.50000000 1
C C7 1 0.33810100 0.83810100 0.50000000 1
C C8 1 0.16189900 0.33810100 0.50000000 1
C C9 1 0.83810100 0.66189900 0.50000000 1
|
# generated using pymatgen
data_Y(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35263100
_cell_length_b 5.35263100
_cell_length_c 3.58717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BC)2
_chemical_formula_sum 'Y2 B4 C4'
_cell_volume 102.77495499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.36335600 0.86335600 0.50000000 1.0
B B3 1 0.63664400 0.13664400 0.50000000 1.0
B B4 1 0.13664400 0.36335600 0.50000000 1.0
B B5 1 0.86335600 0.63664400 0.50000000 1.0
C C6 1 0.16189900 0.66189900 0.50000000 1.0
C C7 1 0.83810100 0.33810100 0.50000000 1.0
C C8 1 0.33810100 0.16189900 0.50000000 1.0
C C9 1 0.66189900 0.83810100 0.50000000 1.0
|
[
[
-1.638770605291724e-16,
2.6763155,
2.6763155
],
[
0,
0,
0
],
[
1.7935879999999997,
4.621226089636,
1.9449105896360004
],
[
1.7935879999999997,
0.7314049103639999,
3.407720410364
],
[
1.7935879999999997,
1.944910589636,
0.7314049103640001
],
[
1.7935879999999995,
3.407720410363999,
4.621226089636
],
[
1.7935879999999995,
3.542901106269,
0.8665856062690002
],
[
1.793588,
1.8097298937309998,
4.486045393731
],
[
1.793588,
0.8665856062689998,
1.809729893731
],
[
1.7935879999999995,
4.486045393731,
3.5429011062690003
]
] |
[
[
3.587176,
0,
2.196511803189103e-16
],
[
-3.277541210583448e-16,
5.352631,
3.277541210583448e-16
],
[
0,
0,
5.352631
]
] |
[
39,
39,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.438281
| 0
| 0
| 127
| 127
|
[
"B",
"C",
"Y"
] |
mp-1225410
|
mp-1225410
|
ErUN2
|
# generated using pymatgen
data_ErUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43792500
_cell_length_b 3.43792500
_cell_length_c 4.82752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErUN2
_chemical_formula_sum 'Er1 U1 N2'
_cell_volume 57.05813834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ErUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43792500
_cell_length_b 3.43792500
_cell_length_c 4.82752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErUN2
_chemical_formula_sum 'Er1 U1 N2'
_cell_volume 57.05813834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.7189625,
1.7189625,
2.413764
],
[
0,
0,
0
],
[
0,
0,
2.413764
],
[
1.7189625,
1.7189625,
2.105121923479332e-16
]
] |
[
[
3.437925,
0,
2.105121923479332e-16
],
[
-2.105121923479332e-16,
3.437925,
2.105121923479332e-16
],
[
0,
0,
4.827528
]
] |
[
68,
92,
7,
7
] |
[
1,
1,
1
] | -1.702214
| 0
| 0.021292
| 123
| 123
|
[
"Er",
"N",
"U"
] |
mp-763365
|
mp-763365
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54381200
_cell_length_b 5.44152599
_cell_length_c 7.56431965
_cell_angle_alpha 86.30812494
_cell_angle_beta 88.76586289
_cell_angle_gamma 88.69518384
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.55555862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48282400 0.32145300 0.65916900 1
Mn Mn1 1 0.51717600 0.67854700 0.34083100 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.98742700 0.15587600 0.33109200 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.01257300 0.84412400 0.66890800 1
O O6 1 0.80589600 0.20238100 0.10392900 1
O O7 1 0.80754200 0.87110500 0.43912500 1
O O8 1 0.69423800 0.03694600 0.76733100 1
O O9 1 0.69811400 0.37248800 0.43591700 1
O O10 1 0.68975000 0.70251000 0.10459000 1
O O11 1 0.30576200 0.96305400 0.23266900 1
O O12 1 0.31025000 0.29749000 0.89541000 1
O O13 1 0.30188600 0.62751200 0.56408300 1
O O14 1 0.19410400 0.79761900 0.89607100 1
O O15 1 0.19245800 0.12889500 0.56087500 1
F F16 1 0.79258200 0.53820300 0.75361700 1
F F17 1 0.20741800 0.46179700 0.24638300 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54381200
_cell_length_b 5.44152599
_cell_length_c 7.56431965
_cell_angle_alpha 86.30812494
_cell_angle_beta 88.76586289
_cell_angle_gamma 88.69518384
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.55555851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48282400 0.32145300 0.65916900 1.0
Mn Mn1 1 0.51717600 0.67854700 0.34083100 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.98742700 0.15587600 0.33109200 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.01257300 0.84412400 0.66890800 1.0
O O6 1 0.80589600 0.20238100 0.10392900 1.0
O O7 1 0.80754200 0.87110500 0.43912500 1.0
O O8 1 0.69423800 0.03694600 0.76733100 1.0
O O9 1 0.69811400 0.37248800 0.43591700 1.0
O O10 1 0.68975000 0.70251000 0.10459000 1.0
O O11 1 0.30576200 0.96305400 0.23266900 1.0
O O12 1 0.31025000 0.29749000 0.89541000 1.0
O O13 1 0.30188600 0.62751200 0.56408300 1.0
O O14 1 0.19410400 0.79761900 0.89607100 1.0
O O15 1 0.19245800 0.12889500 0.56087500 1.0
F F16 1 0.79258200 0.53820300 0.75361700 1.0
F F17 1 0.20741800 0.46179700 0.24638300 1.0
|
[
[
2.230766934097065,
1.7451638388428108,
5.14604865583699
],
[
2.428382423860629,
3.683822167953862,
2.8665202191073997
],
[
2.271378982386831,
0,
0.04893251687134253
],
[
4.503784493686517,
0.8462486227954381,
2.655736784418995
],
[
0.058195696592016136,
2.7144930033983363,
0.17519209560085205
],
[
0.15536486427117732,
4.582737384001234,
5.356832090525393
],
[
3.6845458793232124,
1.0987236170415173,
0.9359323191375369
],
[
3.769856976948829,
4.729216855450615,
3.7059334122616456
],
[
3.1580554003611145,
0.20057931700710988,
5.885223880977742
],
[
3.214717331084334,
2.0222321396996787,
3.496250385647631
],
[
3.2151334238283478,
3.81391695963473,
1.1048029973786262
],
[
1.5010939575965794,
5.228406689789563,
2.1273449939666467
],
[
1.4440159341293466,
1.615069047161942,
6.9077658775657635
],
[
1.44443202687336,
3.4067538670969935,
4.516318489296758
],
[
0.9746034786344815,
4.330262389755155,
7.076636555806852
],
[
0.8892923810088652,
0.6997691513460572,
4.306635462682744
],
[
3.6631503902220643,
2.9218965558159895,
5.966743768705225
],
[
0.9959989677356298,
2.507089450980683,
2.0458251062391635
]
] |
[
[
4.542757964773662,
0,
0.09786503374268506
],
[
0.11639139318403227,
5.428986006796673,
0.3503841912017041
],
[
0,
0,
7.56431965
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.941779
| 0
| 0.0578
| 2
| 2
|
[
"F",
"Mn",
"O"
] |
mp-14769
|
mp-14769
|
Ba2Zn3(AsO)2
|
# generated using pymatgen
data_Ba2Zn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50510806
_cell_length_b 10.50510806
_cell_length_c 10.50510806
_cell_angle_alpha 156.80133951
_cell_angle_beta 156.80133951
_cell_angle_gamma 33.04010887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Zn3(AsO)2
_chemical_formula_sum 'Ba2 Zn3 As2 O2'
_cell_volume 179.73505160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58902200 0.58902200 0.00000000 1
Ba Ba1 1 0.41097800 0.41097800 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 0.25000000 0.75000000 0.50000000 1
Zn Zn4 1 0.75000000 0.25000000 0.50000000 1
As As5 1 0.17494300 0.17494300 0.00000000 1
As As6 1 0.82505700 0.82505700 0.00000000 1
O O7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2Zn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22445000
_cell_length_b 4.22445000
_cell_length_c 20.14291999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Zn3(AsO)2
_chemical_formula_sum 'Ba4 Zn6 As4 O4'
_cell_volume 359.47010285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91097800 1.0
Ba Ba1 1 0.00000000 0.00000000 0.58902200 1.0
Ba Ba2 1 0.00000000 0.00000000 0.41097800 1.0
Ba Ba3 1 0.50000000 0.50000000 0.08902200 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn8 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.25000000 1.0
As As10 1 0.00000000 0.00000000 0.82505700 1.0
As As11 1 0.50000000 0.50000000 0.67494300 1.0
As As12 1 0.50000000 0.50000000 0.32505700 1.0
As As13 1 0.00000000 0.00000000 0.17494300 1.0
O O14 1 0.50000000 0.00000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.50000000 1.0
O O17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.3347837420700515,
2.435312806104025,
0.869746480419371
],
[
1.629047391690744,
1.6991894809141597,
7.936571077671925
],
[
0,
0,
0
],
[
0.9037850547430014,
3.100876715263638,
4.40315877908801
],
[
3.0600460790177926,
1.033625571754546,
4.403158779003284
],
[
0.6934445100335147,
0.7233022335978221,
3.3783987319057447
],
[
3.27038662372728,
3.4112000534203624,
5.427918826185549
],
[
1.8947428381831999,
4.134502287018184,
9.231015183610833
],
[
4.051003862457992,
2.067251143509092,
9.231015183526107
]
] |
[
[
4.138176591155189,
0,
-0.8493952510390792
],
[
-0.1743454573943943,
4.134502287018184,
-0.8493952508696269
],
[
0,
0,
10.50510806
]
] |
[
56,
56,
30,
30,
30,
33,
33,
8,
8
] |
[
1,
1,
1
] | -1.412324
| 0.1975
| 0.015428
| 139
| 139
|
[
"As",
"Ba",
"O",
"Zn"
] |
mp-952
|
mp-952
|
MoPt2
|
# generated using pymatgen
data_MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84790974
_cell_length_b 4.84790974
_cell_length_c 4.84790974
_cell_angle_alpha 146.85915319
_cell_angle_beta 131.23052165
_cell_angle_gamma 60.23661170
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPt2
_chemical_formula_sum 'Mo1 Pt2'
_cell_volume 46.41729366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.66376800 0.66376800 0.00000000 1
Pt Pt2 1 0.33623200 0.33623200 0.00000000 1
|
# generated using pymatgen
data_MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76518600
_cell_length_b 4.00303400
_cell_length_c 8.38679799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPt2
_chemical_formula_sum 'Mo2 Pt4'
_cell_volume 92.83458716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.33623200 1.0
Pt Pt3 1 0.50000000 0.50000000 0.16376800 1.0
Pt Pt4 1 0.50000000 0.50000000 0.83623200 1.0
Pt Pt5 1 0.00000000 0.00000000 0.66376800 1.0
|
[
[
0,
0,
0
],
[
0.7257854000473387,
1.2146789224563665,
2.439197061562209
],
[
1.4327997436847826,
2.397942489117686,
-0.03260080105598476
]
] |
[
[
2.6503476073930954,
0,
-0.788613445422261
],
[
-0.49176246366097387,
3.612621411574053,
-1.6527000340715148
],
[
0,
0,
4.84790974
]
] |
[
42,
78,
78
] |
[
1,
1,
1
] | -0.356602
| 0
| 0
| 71
| 71
|
[
"Mo",
"Pt"
] |
mp-1221955
|
mp-1221955
|
MgInGaO4
|
# generated using pymatgen
data_MgInGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38574323
_cell_length_b 3.38574400
_cell_length_c 8.73528731
_cell_angle_alpha 78.82555361
_cell_angle_beta 101.17444776
_cell_angle_gamma 119.99998801
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInGaO4
_chemical_formula_sum 'Mg1 In1 Ga1 O4'
_cell_volume 84.52017285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78498500 0.21501500 0.35495500 1
In In1 1 0.99837000 0.00163000 0.99511000 1
Ga Ga2 1 0.21226000 0.78774000 0.63678100 1
O O3 1 0.87531000 0.12469000 0.62593000 1
O O4 1 0.13481000 0.86519000 0.40442900 1
O O5 1 0.70581400 0.29418600 0.11744300 1
O O6 1 0.28845100 0.71154900 0.86535300 1
|
# generated using pymatgen
data_MgInGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38574411
_cell_length_b 3.38574411
_cell_length_c 25.54128901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInGaO4
_chemical_formula_sum 'Mg3 In3 Ga3 O12'
_cell_volume 253.56056302
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.21501500 1.0
Mg Mg1 1 0.66666667 0.33333333 0.54834833 1.0
Mg Mg2 1 0.33333333 0.66666667 0.88168167 1.0
In In3 1 0.00000000 0.00000000 0.00163000 1.0
In In4 1 0.66666667 0.33333333 0.33496333 1.0
In In5 1 0.33333333 0.66666667 0.66829667 1.0
Ga Ga6 1 0.66666667 0.33333333 0.12107300 1.0
Ga Ga7 1 0.33333333 0.66666667 0.45440633 1.0
Ga Ga8 1 0.00000000 0.00000000 0.78773967 1.0
O O9 1 0.00000000 0.00000000 0.12469000 1.0
O O10 1 0.66666667 0.33333333 0.19852367 1.0
O O11 1 0.00000000 0.00000000 0.29418567 1.0
O O12 1 0.66666667 0.33333333 0.04488233 1.0
O O13 1 0.66666667 0.33333333 0.45802333 1.0
O O14 1 0.33333333 0.66666667 0.53185700 1.0
O O15 1 0.66666667 0.33333333 0.62751900 1.0
O O16 1 0.33333333 0.66666667 0.37821567 1.0
O O17 1 0.33333333 0.66666667 0.79135667 1.0
O O18 1 0.00000000 0.00000000 0.86519033 1.0
O O19 1 0.33333333 0.66666667 0.96085233 1.0
O O20 1 0.00000000 0.00000000 0.71154900 1.0
|
[
[
3.860183554211374,
2.286667031218479,
6.664784130849397
],
[
4.909509678551831,
2.9082590927948853,
1.3528699058875677
],
[
1.0437955044092277,
0.6183178413771799,
3.451370429926196
],
[
4.304359021938964,
2.5497844151109215,
4.416272509274886
],
[
0.6629299822690418,
0.39269960038921997,
5.379393508672135
],
[
3.4708597590322334,
2.05604424369825,
8.63562480445344
],
[
1.4184650743591596,
0.8402598671592469,
1.554712591996572
]
] |
[
[
3.321556186108021,
0,
0.6561466939540505
],
[
1.5959690585926718,
2.913007294685222,
0.6561466944337507
],
[
0,
0,
8.735287468883255
]
] |
[
12,
49,
31,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.402042
| 1.9697
| 0.01608
| 160
| 160
|
[
"Ga",
"In",
"Mg",
"O"
] |
mp-1112622
|
mp-1112622
|
Cs2ScAgCl6
|
# generated using pymatgen
data_Cs2ScAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49641658
_cell_length_b 7.49641658
_cell_length_c 7.49641658
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScAgCl6
_chemical_formula_sum 'Cs2 Sc1 Ag1 Cl6'
_cell_volume 297.88328889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.76304700 0.23695300 0.23695300 1
Cl Cl5 1 0.23695300 0.23695300 0.76304700 1
Cl Cl6 1 0.23695300 0.76304700 0.76304700 1
Cl Cl7 1 0.23695300 0.76304700 0.23695300 1
Cl Cl8 1 0.76304700 0.23695300 0.76304700 1
Cl Cl9 1 0.76304700 0.76304700 0.23695300 1
|
# generated using pymatgen
data_Cs2ScAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60153400
_cell_length_b 10.60153400
_cell_length_c 10.60153400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScAgCl6
_chemical_formula_sum 'Cs8 Sc4 Ag4 Cl24'
_cell_volume 1191.53315442
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23695300 0.00000000 1.0
Cl Cl17 1 0.73695300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76304700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73695300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26304700 1.0
Cl Cl21 1 0.76304700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73695300 0.50000000 1.0
Cl Cl23 1 0.73695300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26304700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23695300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76304700 1.0
Cl Cl27 1 0.76304700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23695300 0.50000000 1.0
Cl Cl29 1 0.23695300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76304700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23695300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76304700 1.0
Cl Cl33 1 0.26304700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73695300 0.00000000 1.0
Cl Cl35 1 0.23695300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26304700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73695300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26304700 1.0
Cl Cl39 1 0.26304700 0.50000000 0.00000000 1.0
|
[
[
2.164029065210287,
1.5301996266949798,
3.7482082900000013
],
[
6.492087195630861,
4.590598880084937,
11.24462487
],
[
0,
0,
0
],
[
4.328058130420573,
3.060399253389958,
7.496416580000001
],
[
3.189575423387833,
4.670456938202895,
5.5245066878807405
],
[
2.051092716355092,
1.4503415685770207,
7.49641658
],
[
5.466540837453315,
1.450341568577022,
9.46832647211926
],
[
3.189575423387833,
4.670456938202895,
9.46832647211926
],
[
5.466540837453315,
1.450341568577022,
5.5245066878807405
],
[
6.605023544486055,
4.670456938202895,
7.496416580000002
]
] |
[
[
6.492087195630861,
0,
3.748208290000001
],
[
2.1640290652102867,
6.120798506779916,
3.7482082900000004
],
[
0,
0,
7.49641658
]
] |
[
55,
55,
21,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.15124
| 3.4125
| 0
| 225
| 225
|
[
"Ag",
"Cl",
"Cs",
"Sc"
] |
mp-11550
|
mp-11550
|
Sc2Pt
|
# generated using pymatgen
data_Sc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037400
_cell_length_b 6.62434800
_cell_length_c 8.25414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Pt
_chemical_formula_sum 'Sc8 Pt4'
_cell_volume 247.16634670
_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 0.25000000 0.98715800 0.32613700 1
Sc Sc1 1 0.75000000 0.01284200 0.67386300 1
Sc Sc2 1 0.25000000 0.48715800 0.17386300 1
Sc Sc3 1 0.75000000 0.51284200 0.82613700 1
Sc Sc4 1 0.75000000 0.64810500 0.42311500 1
Sc Sc5 1 0.25000000 0.35189500 0.57688500 1
Sc Sc6 1 0.75000000 0.14810500 0.07688500 1
Sc Sc7 1 0.25000000 0.85189500 0.92311500 1
Pt Pt8 1 0.25000000 0.25924000 0.90265300 1
Pt Pt9 1 0.75000000 0.74076000 0.09734700 1
Pt Pt10 1 0.25000000 0.75924000 0.59734700 1
Pt Pt11 1 0.75000000 0.24076000 0.40265300 1
|
# generated using pymatgen
data_Sc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037400
_cell_length_b 6.62434800
_cell_length_c 8.25414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Pt
_chemical_formula_sum 'Sc8 Pt4'
_cell_volume 247.16634670
_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 0.25000000 0.48715800 0.82613700 1.0
Sc Sc1 1 0.75000000 0.51284200 0.17386300 1.0
Sc Sc2 1 0.25000000 0.98715800 0.67386300 1.0
Sc Sc3 1 0.75000000 0.01284200 0.32613700 1.0
Sc Sc4 1 0.75000000 0.14810500 0.92311500 1.0
Sc Sc5 1 0.25000000 0.85189500 0.07688500 1.0
Sc Sc6 1 0.75000000 0.64810500 0.57688500 1.0
Sc Sc7 1 0.25000000 0.35189500 0.42311500 1.0
Pt Pt8 1 0.25000000 0.75924000 0.40265300 1.0
Pt Pt9 1 0.75000000 0.24076000 0.59734700 1.0
Pt Pt10 1 0.25000000 0.25924000 0.09734700 1.0
Pt Pt11 1 0.75000000 0.74076000 0.90265300 1.0
|
[
[
1.1300934999999996,
6.539278122984,
2.6919804571800006
],
[
3.3902805000000003,
0.085069877016,
5.56215954282
],
[
1.1300934999999999,
3.227104122984,
1.4350895428200001
],
[
3.3902805000000003,
3.3972438770160003,
6.81905045718
],
[
3.3902805,
4.293273060540001,
3.4924504461000003
],
[
1.1300934999999999,
2.33107493946,
4.7616895539
],
[
3.3902805000000003,
0.98109906054,
0.6346195539000002
],
[
1.1300934999999996,
5.64324893946,
7.6195204461
],
[
1.1300935,
1.7172959755200004,
7.45062423342
],
[
3.3902805,
4.90705202448,
0.8035157665800005
],
[
1.1300934999999999,
5.0294699755200005,
4.93058576658
],
[
3.3902805000000003,
1.59487802448,
3.32355423342
]
] |
[
[
4.520374,
0,
2.767930775024459e-16
],
[
-4.056243287319086e-16,
6.624348,
4.056243287319086e-16
],
[
0,
0,
8.25414
]
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.97666
| 0
| 0
| 62
| 62
|
[
"Sc",
"Pt"
] |
mp-29788
|
mp-29788
|
KTb3F12
|
# generated using pymatgen
data_KTb3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89363739
_cell_length_b 6.89363739
_cell_length_c 6.89363739
_cell_angle_alpha 108.91370176
_cell_angle_beta 108.91370176
_cell_angle_gamma 110.59210653
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTb3F12
_chemical_formula_sum 'K1 Tb3 F12'
_cell_volume 252.11486893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.25000000 0.75000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Tb Tb3 1 0.75000000 0.25000000 0.50000000 1
F F4 1 0.55443300 0.34441300 0.24715900 1
F F5 1 0.30727300 0.55443300 0.21002000 1
F F6 1 0.34441300 0.09725400 0.78998000 1
F F7 1 0.09725400 0.30727300 0.75284100 1
F F8 1 0.34171400 0.01335800 0.35507200 1
F F9 1 0.98664200 0.34171400 0.32835600 1
F F10 1 0.01335800 0.65828600 0.67164400 1
F F11 1 0.65828600 0.98664200 0.64492800 1
F F12 1 0.90274600 0.69272700 0.24715900 1
F F13 1 0.65558700 0.90274600 0.21002000 1
F F14 1 0.69272700 0.44556700 0.78998000 1
F F15 1 0.44556700 0.65558700 0.75284100 1
|
# generated using pymatgen
data_KTb3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01476200
_cell_length_b 8.01476200
_cell_length_c 7.84959400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTb3F12
_chemical_formula_sum 'K2 Tb6 F24'
_cell_volume 504.22973809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb6 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb7 1 0.00000000 0.50000000 0.75000000 1.0
F F8 1 0.01856950 0.22858950 0.67415650 1.0
F F9 1 0.22858950 0.98143050 0.67415650 1.0
F F10 1 0.27141050 0.51856950 0.17415650 1.0
F F11 1 0.48143050 0.27141050 0.17415650 1.0
F F12 1 0.01335800 0.34171400 0.00000000 1.0
F F13 1 0.84171400 0.48664200 0.50000000 1.0
F F14 1 0.65828600 0.01335800 0.00000000 1.0
F F15 1 0.48664200 0.15828600 0.50000000 1.0
F F16 1 0.01856950 0.22858950 0.32584350 1.0
F F17 1 0.22858950 0.98143050 0.32584350 1.0
F F18 1 0.27141050 0.51856950 0.82584350 1.0
F F19 1 0.48143050 0.27141050 0.82584350 1.0
F F20 1 0.51856950 0.72858950 0.17415650 1.0
F F21 1 0.72858950 0.48143050 0.17415650 1.0
F F22 1 0.77141050 0.01856950 0.67415650 1.0
F F23 1 0.98143050 0.77141050 0.67415650 1.0
F F24 1 0.51335800 0.84171400 0.50000000 1.0
F F25 1 0.34171400 0.98664200 0.00000000 1.0
F F26 1 0.15828600 0.51335800 0.50000000 1.0
F F27 1 0.98664200 0.65828600 0.00000000 1.0
F F28 1 0.51856950 0.72858950 0.82584350 1.0
F F29 1 0.72858950 0.48143050 0.82584350 1.0
F F30 1 0.77141050 0.01856950 0.32584350 1.0
F F31 1 0.98143050 0.77141050 0.32584350 1.0
|
[
[
0,
0,
0
],
[
4.058924757886319,
1.4019962380604618,
1.2122898646069618
],
[
1.5964142928553882,
2.8039924761209236,
4.659108559523249
],
[
-0.8660961721755418,
4.205988714181386,
1.2122898644395357
],
[
0.59992396660408,
3.8847969840266856,
2.9022871392809475
],
[
1.512684601747566,
5.06259159168147,
-1.8613012339988282
],
[
2.792250879966474,
2.4987330312155427,
2.7292525065653557
],
[
3.7050083222813757,
3.6765220308853754,
-2.034345184931537
],
[
4.248505979693499,
0.07491146299204629,
3.1292623094604104
],
[
-1.0503181567186441,
1.9163269699703704,
1.6543189943920638
],
[
4.2431467424294205,
3.691657982271477,
0.7702607346544337
],
[
-1.0556773939827238,
5.5330734892498,
-0.7046825804139134
],
[
-0.5121797365705987,
1.9314629213564718,
4.458924913978034
],
[
0.40057770574430235,
3.1092519210263045,
-0.3046727775188588
],
[
1.6801439839632117,
0.5453933605603767,
4.285880963045325
],
[
2.592904619106698,
1.723187968215161,
-0.47770741023444896
]
] |
[
[
6.521435222917249,
0,
-2.2345288303093263
],
[
-3.328606637206473,
5.607984952241847,
-2.2345288306441775
],
[
0,
0,
6.893637390000001
]
] |
[
19,
65,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.724844
| 0
| 0.037331
| 87
| 87
|
[
"F",
"K",
"Tb"
] |
mp-112
|
mp-112
|
Y
|
# generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65898751
_cell_length_b 3.65898751
_cell_length_c 5.66596500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_chemical_formula_sum Y2
_cell_volume 65.69410688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Y Y1 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65898751
_cell_length_b 3.65898751
_cell_length_c 5.66596500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_chemical_formula_sum Y2
_cell_volume 65.69410090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Y Y1 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.8294939975149485,
1.0562586652579613,
4.249473750000001
],
[
-8.755584403804122e-16,
2.112517330515923,
1.4164912500000004
]
] |
[
[
3.6589879950298974,
0,
1.0365069405934438e-15
],
[
-1.8294939975149505,
3.168775995773884,
2.240483671120822e-16
],
[
0,
0,
5.665965
]
] |
[
39,
39
] |
[
1,
1,
1
] | 0.00355
| 0
| 0.00355
| 194
| 194
|
[
"Y"
] |
mp-675120
|
mp-675120
|
Cu2SiTe3
|
# generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31123328
_cell_length_b 7.31123328
_cell_length_c 7.30720859
_cell_angle_alpha 80.57337394
_cell_angle_beta 80.57337394
_cell_angle_gamma 120.13729202
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu4 Si2 Te6'
_cell_volume 319.08371762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16617900 0.99134200 0.00389700 1
Cu Cu1 1 0.84301400 0.33772400 0.00093900 1
Cu Cu2 1 0.99134200 0.16617900 0.50389700 1
Cu Cu3 1 0.33772400 0.84301400 0.50093900 1
Si Si4 1 0.51480500 0.68076100 0.98740000 1
Si Si5 1 0.68076100 0.51480500 0.48740000 1
Te Te6 1 0.54411300 0.36995800 0.87442900 1
Te Te7 1 0.88531100 0.04827100 0.87709600 1
Te Te8 1 0.04827100 0.88531100 0.37709600 1
Te Te9 1 0.21670200 0.70787700 0.87267500 1
Te Te10 1 0.36995800 0.54411300 0.37442900 1
Te Te11 1 0.70787700 0.21670200 0.37267500 1
|
# generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29605600
_cell_length_b 12.67217800
_cell_length_c 7.30720859
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.16260677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu8 Si4 Te12'
_cell_volume 638.16743490
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.42123950 0.41258150 0.00389700 1.0
Cu Cu1 1 0.90963100 0.24735500 0.00093900 1.0
Cu Cu2 1 0.92123950 0.08741850 0.50389700 1.0
Cu Cu3 1 0.40963100 0.25264500 0.50093900 1.0
Cu Cu4 1 0.92123950 0.91258150 0.00389700 1.0
Cu Cu5 1 0.40963100 0.74735500 0.00093900 1.0
Cu Cu6 1 0.42123950 0.58741850 0.50389700 1.0
Cu Cu7 1 0.90963100 0.75264500 0.50093900 1.0
Si Si8 1 0.40221700 0.08297800 0.98740000 1.0
Si Si9 1 0.90221700 0.41702200 0.48740000 1.0
Si Si10 1 0.90221700 0.58297800 0.98740000 1.0
Si Si11 1 0.40221700 0.91702200 0.48740000 1.0
Te Te12 1 0.04296450 0.41292250 0.87442900 1.0
Te Te13 1 0.03320900 0.08148000 0.87709600 1.0
Te Te14 1 0.53320900 0.41852000 0.37709600 1.0
Te Te15 1 0.53771050 0.24558750 0.87267500 1.0
Te Te16 1 0.54296450 0.08707750 0.37442900 1.0
Te Te17 1 0.03771050 0.25441250 0.37267500 1.0
Te Te18 1 0.54296450 0.91292250 0.87442900 1.0
Te Te19 1 0.53320900 0.58148000 0.87709600 1.0
Te Te20 1 0.03320900 0.91852000 0.37709600 1.0
Te Te21 1 0.03771050 0.74558750 0.87267500 1.0
Te Te22 1 0.04296450 0.58707750 0.37442900 1.0
Te Te23 1 0.53771050 0.75441250 0.37267500 1.0
|
[
[
6.27629263145075,
0.026898348835015507,
4.891874099989597
],
[
2.1373591174426614,
0.0064812803582445545,
4.924885927596102
],
[
2.098178717995339,
3.478059348965303,
7.240993782491314
],
[
6.371614379004147,
3.4576422804885314,
7.285422091584249
],
[
6.356894752306144,
6.815352743057292,
9.75789724283182
],
[
4.268226656646185,
3.364191742927004,
3.67079120576862
],
[
4.156876957408335,
6.035590524365853,
3.666625982998983
],
[
2.1284144770083677,
6.053999017140549,
7.345237656555097
],
[
6.381625901380494,
2.6028380170102614,
4.865684624072205
],
[
6.289871167904343,
6.023483851577397,
7.341556176131184
],
[
4.218708948924829,
2.5844295242355666,
8.466883609964764
],
[
2.1448641480359973,
2.5723228514471095,
4.826008920538734
]
] |
[
[
6.322936003764807,
0,
3.6404551108818652
],
[
2.078677856438334,
6.9023220002605745,
1.1968068982261006
],
[
0,
0,
7.31123328
]
] |
[
29,
29,
29,
29,
14,
14,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.284557
| 0.1683
| 0
| 9
| 9
|
[
"Cu",
"Si",
"Te"
] |
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