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-22544
|
mp-22544
|
UV2O6
|
# generated using pymatgen
data_UV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12746976
_cell_length_b 5.12746976
_cell_length_c 4.70376500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural UV2O6
_chemical_formula_sum 'U1 V2 O6'
_cell_volume 107.09827528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.66666700 0.33333300 0.50000000 1
V V2 1 0.33333300 0.66666700 0.50000000 1
O O3 1 0.33640900 0.33640900 0.73769800 1
O O4 1 0.66359100 0.00000000 0.73769800 1
O O5 1 0.00000000 0.66359100 0.73769800 1
O O6 1 0.33640900 0.00000000 0.26230200 1
O O7 1 0.00000000 0.33640900 0.26230200 1
O O8 1 0.66359100 0.66359100 0.26230200 1
|
# generated using pymatgen
data_UV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12746976
_cell_length_b 5.12746976
_cell_length_c 4.70376500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UV2O6
_chemical_formula_sum 'U1 V2 O6'
_cell_volume 107.09827194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.66666667 0.33333333 0.50000000 1.0
V V2 1 0.33333333 0.66666667 0.50000000 1.0
O O3 1 0.33640900 0.33640900 0.73769800 1.0
O O4 1 0.66359100 0.00000000 0.73769800 1.0
O O5 1 0.00000000 0.66359100 0.73769800 1.0
O O6 1 0.33640900 0.00000000 0.26230200 1.0
O O7 1 0.00000000 0.33640900 0.26230200 1.0
O O8 1 0.66359100 0.66359100 0.26230200 1.0
|
[
[
0,
0,
0
],
[
2.3518825000000003,
1.4801730693359674,
2.5637347999149322
],
[
2.351882500000001,
2.960346138671933,
-1.6017013628609872e-7
],
[
1.2338069670300011,
2.9466885817611703,
-1.7012715521852715
],
[
1.2338069670300007,
1.4938306262467305,
0.8624634064219063
],
[
1.2338069670300018,
4.440519208007899,
0.8388076652529561
],
[
3.469958032970001,
2.9466885817611703,
1.701271233322889
],
[
3.4699580329700015,
4.440519208007899,
-0.8388081457633642
],
[
3.46995803297,
1.4938306262467294,
4.265006191930068
]
] |
[
[
4.703765,
0,
2.8802253755956746e-16
],
[
1.7000832846762933e-15,
4.4405192080079,
-2.563735120255205
],
[
0,
0,
5.12746976
]
] |
[
92,
23,
23,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.011178
| 0
| 0.002316
| 162
| 162
|
[
"O",
"U",
"V"
] |
mp-25417
|
mp-25417
|
LiTiO2
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28708044
_cell_length_b 5.28708044
_cell_length_c 5.28708034
_cell_angle_alpha 32.02027334
_cell_angle_beta 32.02027334
_cell_angle_gamma 32.02027346
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li1 Ti1 O2'
_cell_volume 36.91705928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.25401000 0.25401000 0.25401000 1
O O3 1 0.74599000 0.74599000 0.74599000 1
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91643198
_cell_length_b 2.91643198
_cell_length_c 15.03536653
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li3 Ti3 O6'
_cell_volume 110.75117841
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 1.00000000 1.00000000 0.50000000 1.0
Li Li2 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.25401000 1.0
O O7 1 0.66666667 0.33333333 0.07932333 1.0
O O8 1 0.66666667 0.33333333 0.58734333 1.0
O O9 1 0.33333333 0.66666667 0.41265667 1.0
O O10 1 0.33333333 0.66666667 0.92067667 1.0
O O11 1 0.00000000 0.00000000 0.74599000 1.0
|
[
[
2.044782960811549,
1.2454025269863118,
3.447913642227916
],
[
0,
0,
0
],
[
1.0387906397514834,
0.6326893917595863,
1.6668043198710254
],
[
3.0507752818716156,
1.858115662213038,
5.229022964584803
]
] |
[
[
2.8033120976194517,
0,
0.8043734722279147
],
[
1.286253824003647,
2.490805053972624,
0.8043734722279147
],
[
0,
0,
5.28708034
]
] |
[
3,
22,
8,
8
] |
[
1,
1,
1
] | -2.957393
| 0
| 0.021929
| 166
| 166
|
[
"Li",
"Ti",
"O"
] |
mp-27436
|
mp-27436
|
PaCl5
|
# generated using pymatgen
data_PaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44655003
_cell_length_b 7.44655003
_cell_length_c 8.47692126
_cell_angle_alpha 81.38941640
_cell_angle_beta 81.38941640
_cell_angle_gamma 109.73871594
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCl5
_chemical_formula_sum 'Pa2 Cl10'
_cell_volume 427.19818226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06863800 0.93136200 0.75000000 1
Pa Pa1 1 0.93136200 0.06863800 0.25000000 1
Cl Cl2 1 0.11670500 0.87376200 0.43646200 1
Cl Cl3 1 0.12623800 0.88329500 0.06353800 1
Cl Cl4 1 0.72549700 0.27450300 0.25000000 1
Cl Cl5 1 0.27450300 0.72549700 0.75000000 1
Cl Cl6 1 0.23822000 0.36337600 0.16924900 1
Cl Cl7 1 0.63662400 0.76178000 0.33075100 1
Cl Cl8 1 0.76178000 0.63662400 0.83075100 1
Cl Cl9 1 0.36337600 0.23822000 0.66924900 1
Cl Cl10 1 0.87376200 0.11670500 0.93646200 1
Cl Cl11 1 0.88329500 0.12623800 0.56353800 1
|
# generated using pymatgen
data_PaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57012600
_cell_length_b 12.18020401
_cell_length_c 8.47692126
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.08067036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCl5
_chemical_formula_sum 'Pa4 Cl20'
_cell_volume 854.39636571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.43136200 0.75000000 1.0
Pa Pa1 1 0.50000000 0.56863800 0.25000000 1.0
Pa Pa2 1 0.00000000 0.93136200 0.75000000 1.0
Pa Pa3 1 0.00000000 0.06863800 0.25000000 1.0
Cl Cl4 1 0.50476650 0.37852850 0.43646200 1.0
Cl Cl5 1 0.49523350 0.37852850 0.06353800 1.0
Cl Cl6 1 0.50000000 0.77450300 0.25000000 1.0
Cl Cl7 1 0.50000000 0.22549700 0.75000000 1.0
Cl Cl8 1 0.69920200 0.06257800 0.16924900 1.0
Cl Cl9 1 0.30079800 0.06257800 0.33075100 1.0
Cl Cl10 1 0.30079800 0.93742200 0.83075100 1.0
Cl Cl11 1 0.69920200 0.93742200 0.66924900 1.0
Cl Cl12 1 0.50476650 0.62147150 0.93646200 1.0
Cl Cl13 1 0.49523350 0.62147150 0.56353800 1.0
Cl Cl14 1 0.00476650 0.87852850 0.43646200 1.0
Cl Cl15 1 0.99523350 0.87852850 0.06353800 1.0
Cl Cl16 1 0.00000000 0.27450300 0.25000000 1.0
Cl Cl17 1 0.00000000 0.72549700 0.75000000 1.0
Cl Cl18 1 0.19920200 0.56257800 0.16924900 1.0
Cl Cl19 1 0.80079800 0.56257800 0.33075100 1.0
Cl Cl20 1 0.80079800 0.43742200 0.83075100 1.0
Cl Cl21 1 0.19920200 0.43742200 0.66924900 1.0
Cl Cl22 1 0.00476650 0.12147150 0.93646200 1.0
Cl Cl23 1 0.99523350 0.12147150 0.56353800 1.0
|
[
[
6.671087323368997,
0.4698114500955972,
5.242808496791683
],
[
-2.020893070200782,
6.374960397796203,
1.004347866791683
],
[
6.160952751394702,
0.8640703085341656,
2.5743433843950334
],
[
6.11662244957925,
0.7988190985082122,
-0.5656476508116669
],
[
0.053205417522108264,
4.965861441329958,
1.004347866791683
],
[
4.5969888356461075,
1.8789104065618432,
5.242808496791683
],
[
3.8819010902639706,
4.3575460328922695,
-0.12434562877056281
],
[
2.0292450990247413,
1.6305615496047854,
2.133041362353929
],
[
0.7682931629042444,
2.487225814999531,
6.37150199235393
],
[
2.620949154143475,
5.214210298287015,
4.114115001229436
],
[
-1.466428196411036,
6.045952749383587,
6.812804014395033
],
[
-1.5107584982264881,
5.980701539357635,
3.6728129791883326
]
] |
[
[
7.3626180449599605,
0,
-1.1148824482083166
],
[
-2.7124237917917453,
6.8447718478918,
-1.1148824482083166
],
[
0,
0,
8.47692126
]
] |
[
91,
91,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.345595
| 2.4206
| 0
| 15
| 15
|
[
"Cl",
"Pa"
] |
mp-569
|
mp-569
|
NdCo5
|
# generated using pymatgen
data_NdCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01739206
_cell_length_b 5.01739206
_cell_length_c 3.94166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000077
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCo5
_chemical_formula_sum 'Nd1 Co5'
_cell_volume 85.93436185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.33333300 0.66666700 0.00000000 1
Co Co2 1 0.66666700 0.33333300 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01739206
_cell_length_b 5.01739206
_cell_length_c 3.94166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCo5
_chemical_formula_sum 'Nd1 Co5'
_cell_volume 85.93436257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.33333333 0.66666667 0.00000000 1.0
Co Co2 1 0.66666667 0.33333333 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.50000000 1.0
Co Co4 1 0.50000000 0.50000000 0.50000000 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.941669000000001,
2.896792633994588,
3.893009873791383e-8
],
[
5.545284802896915e-16,
1.4483963169972938,
2.5086960494650494
],
[
1.9708345000000005,
2.1725944754959405,
1.254348044197574
],
[
1.970834500000001,
2.1725944754959405,
-1.2543479858024256
],
[
1.9708344999999996,
3.723438133553518e-17,
2.50869603
]
] |
[
[
3.941669,
0,
2.413576162074174e-16
],
[
1.6635854408690746e-15,
4.345188950991882,
-2.5086959716048525
],
[
0,
0,
5.01739206
]
] |
[
60,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.034989
| 0
| 0.019586
| 191
| 191
|
[
"Nd",
"Co"
] |
mp-1029699
|
mp-1029699
|
Cs2CN2
|
# generated using pymatgen
data_Cs2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86694000
_cell_length_b 6.08435265
_cell_length_c 12.98505597
_cell_angle_alpha 82.94804199
_cell_angle_beta 84.61588321
_cell_angle_gamma 73.02390306
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CN2
_chemical_formula_sum 'Cs6 C3 N6'
_cell_volume 439.14885727
_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 0.84626600 0.32648100 0.41711900 1
Cs Cs1 1 0.15373400 0.67351900 0.58288100 1
Cs Cs2 1 0.50402000 0.99562200 0.24837600 1
Cs Cs3 1 0.49598000 0.00437800 0.75162400 1
Cs Cs4 1 0.82510700 0.33821500 0.91533800 1
Cs Cs5 1 0.17489300 0.66178500 0.08466200 1
C C6 1 0.50000000 0.00000000 0.00000000 1
C C7 1 0.82341100 0.34005100 0.66682100 1
C C8 1 0.17658900 0.65994900 0.33317900 1
N N9 1 0.66834900 0.81920200 0.99862900 1
N N10 1 0.33165100 0.18079800 0.00137100 1
N N11 1 0.99055400 0.15884500 0.66237600 1
N N12 1 0.00944600 0.84115500 0.33762400 1
N N13 1 0.34346100 0.47879100 0.32851700 1
N N14 1 0.65653900 0.52120900 0.67148300 1
|
# generated using pymatgen
data_Cs2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86694000
_cell_length_b 6.08435265
_cell_length_c 12.98505597
_cell_angle_alpha 82.94804199
_cell_angle_beta 84.61588321
_cell_angle_gamma 73.02390306
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CN2
_chemical_formula_sum 'Cs6 C3 N6'
_cell_volume 439.14885744
_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 0.84626600 0.32648100 0.41711900 1.0
Cs Cs1 1 0.15373400 0.67351900 0.58288100 1.0
Cs Cs2 1 0.50402000 0.99562200 0.24837600 1.0
Cs Cs3 1 0.49598000 0.00437800 0.75162400 1.0
Cs Cs4 1 0.82510700 0.33821500 0.91533800 1.0
Cs Cs5 1 0.17489300 0.66178500 0.08466200 1.0
C C6 1 0.50000000 0.00000000 0.00000000 1.0
C C7 1 0.82341100 0.34005100 0.66682100 1.0
C C8 1 0.17658900 0.65994900 0.33317900 1.0
N N9 1 0.66834900 0.81920200 0.99862900 1.0
N N10 1 0.33165100 0.18079800 0.00137100 1.0
N N11 1 0.99055400 0.15884500 0.66237600 1.0
N N12 1 0.00944600 0.84115500 0.33762400 1.0
N N13 1 0.34346100 0.47879100 0.32851700 1.0
N N14 1 0.65653900 0.52120900 0.67148300 1.0
|
[
[
5.5026541516500185,
1.8903165504128623,
6.126062508992553
],
[
2.0523377242403216,
3.899657599423919,
8.156474240223648
],
[
4.650441729617444,
5.764625643008796,
4.2463455289805605
],
[
2.904550146272896,
0.025348506827985427,
10.03619122023564
],
[
5.3991745994072575,
1.9582561070870468,
12.59258086857642
],
[
2.155817276483082,
3.831718042749734,
1.6899558806397814
],
[
2.920527572955611,
0,
0.27525431242036447
],
[
5.392414957716034,
1.9688864996261473,
9.366011492327633
],
[
2.162576918174306,
3.821087650210634,
4.916525256888568
],
[
5.307923762786973,
4.743158403494591,
13.9471064299775
],
[
2.2470681131033667,
1.0468157463421903,
0.3354303192386992
],
[
6.058130818876477,
0.9197084438308234,
9.264950745416975
],
[
1.4968610570138627,
4.8702657060059575,
5.0175860037992255
],
[
2.8267921223532464,
2.7721875131745026,
4.812533419658498
],
[
4.728199753537094,
3.017786636662279,
9.470003329557704
]
] |
[
[
5.841055145911222,
0,
0.5505086248407289
],
[
1.7139367299791184,
5.789974149836781,
0.7469721543754723
],
[
0,
0,
12.98505597
]
] |
[
55,
55,
55,
55,
55,
55,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.577988
| 2.2801
| 0
| 2
| 2
|
[
"Cs",
"C",
"N"
] |
mp-1518644
|
mp-1518644
|
KSrHfBiO6
|
# generated using pymatgen
data_KSrHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91686235
_cell_length_b 5.91686235
_cell_length_c 5.91686235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrHfBiO6
_chemical_formula_sum 'K1 Sr1 Hf1 Bi1 O6'
_cell_volume 146.47361485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74713327 0.25286673 0.25286673 1
O O5 1 0.25286673 0.74713327 0.74713327 1
O O6 1 0.74713327 0.25286673 0.74713327 1
O O7 1 0.25286673 0.74713327 0.25286673 1
O O8 1 0.74713327 0.74713327 0.25286673 1
O O9 1 0.25286673 0.25286673 0.74713327 1
|
# generated using pymatgen
data_KSrHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36770698
_cell_length_b 8.36770698
_cell_length_c 8.36770698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrHfBiO6
_chemical_formula_sum 'K4 Sr4 Hf4 Bi4 O24'
_cell_volume 585.89445983
_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 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.00000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25286673 1.0
O O17 1 0.00000000 0.00000000 0.74713327 1.0
O O18 1 0.00000000 0.75286673 0.50000000 1.0
O O19 1 0.00000000 0.24713327 0.50000000 1.0
O O20 1 0.74713327 0.00000000 0.00000000 1.0
O O21 1 0.75286673 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75286673 1.0
O O23 1 0.00000000 0.50000000 0.24713327 1.0
O O24 1 0.00000000 0.25286673 0.00000000 1.0
O O25 1 0.00000000 0.74713327 0.00000000 1.0
O O26 1 0.74713327 0.50000000 0.50000000 1.0
O O27 1 0.75286673 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75286673 1.0
O O29 1 0.50000000 0.00000000 0.24713327 1.0
O O30 1 0.50000000 0.75286673 0.00000000 1.0
O O31 1 0.50000000 0.24713327 0.00000000 1.0
O O32 1 0.24713327 0.00000000 0.50000000 1.0
O O33 1 0.25286673 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25286673 1.0
O O35 1 0.50000000 0.50000000 0.74713327 1.0
O O36 1 0.50000000 0.25286673 0.50000000 1.0
O O37 1 0.50000000 0.74713327 0.50000000 1.0
O O38 1 0.24713327 0.50000000 0.00000000 1.0
O O39 1 0.25286673 0.50000000 0.50000000 1.0
|
[
[
5.124153105795692,
3.6233234089462414,
8.875293525
],
[
1.7080510352652303,
1.207774469648747,
2.958431175
],
[
3.416102070530462,
2.415548939297494,
5.916862349999999
],
[
0,
0,
0
],
[
2.5718695951864974,
3.6094739557247384,
4.454608809304615
],
[
4.260334545874424,
1.221623922870251,
7.379115890695382
],
[
4.260334545874425,
1.2216239228702528,
4.454608809304615
],
[
2.571869595186497,
3.609473955724737,
7.379115890695383
],
[
5.104567021218387,
3.609473955724737,
5.916862349999998
],
[
1.7276371198425342,
1.2216239228702521,
5.916862349999999
]
] |
[
[
5.124153105795693,
0,
2.9584311749999994
],
[
1.7080510352652294,
4.831097878594989,
2.958431175
],
[
0,
0,
5.916862349999999
]
] |
[
19,
38,
72,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.647037
| 1.1399
| 0.047828
| 216
| 216
|
[
"Bi",
"Hf",
"K",
"O",
"Sr"
] |
mp-982739
|
mp-982739
|
TmHfCo2
|
# generated using pymatgen
data_TmHfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54963251
_cell_length_b 4.54963251
_cell_length_c 4.54963251
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHfCo2
_chemical_formula_sum 'Tm1 Hf1 Co2'
_cell_volume 66.59075792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmHfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43415200
_cell_length_b 6.43415200
_cell_length_c 6.43415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHfCo2
_chemical_formula_sum 'Tm4 Hf4 Co8'
_cell_volume 266.36303162
_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 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.75000000 0.75000000 0.25000000 1.0
Co Co12 1 0.25000000 0.25000000 0.75000000 1.0
Co Co13 1 0.25000000 0.25000000 0.25000000 1.0
Co Co14 1 0.25000000 0.75000000 0.25000000 1.0
Co Co15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.6267315543623733,
1.8573796944463157,
4.54963251
],
[
1.3133657771811864,
0.9286898472231574,
2.274816255
],
[
3.9400973315435595,
2.7860695416694727,
6.824448765
]
] |
[
[
3.94009733154356,
0,
2.2748162549999997
],
[
1.313365777181186,
3.7147593888926296,
2.2748162549999997
],
[
0,
0,
4.54963251
]
] |
[
69,
72,
27,
27
] |
[
1,
1,
1
] | -0.298862
| 0
| 0.01905
| 225
| 225
|
[
"Tm",
"Hf",
"Co"
] |
mp-1227488
|
mp-1227488
|
Ca(BiAu3)2
|
# generated using pymatgen
data_Ca(BiAu3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70269411
_cell_length_b 5.70269411
_cell_length_c 14.07125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000127
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BiAu3)2
_chemical_formula_sum 'Ca2 Bi4 Au12'
_cell_volume 396.29955280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58375600 1
Ca Ca1 1 0.66666700 0.33333300 0.91349600 1
Bi Bi2 1 0.66666700 0.33333300 0.66568900 1
Bi Bi3 1 0.33333300 0.66666700 0.00622500 1
Bi Bi4 1 0.00000000 0.00000000 0.32871400 1
Bi Bi5 1 0.33333300 0.66666700 0.25172500 1
Au Au6 1 0.83273300 0.16726700 0.12307600 1
Au Au7 1 0.50001700 0.49998300 0.45913600 1
Au Au8 1 0.16656600 0.83343400 0.79325900 1
Au Au9 1 0.83273300 0.66546700 0.12307600 1
Au Au10 1 0.50001700 0.00003300 0.45913600 1
Au Au11 1 0.16656600 0.33313300 0.79325900 1
Au Au12 1 0.66666700 0.33333300 0.29195800 1
Au Au13 1 0.33333300 0.66666700 0.62441700 1
Au Au14 1 0.00000000 0.00000000 0.95760800 1
Au Au15 1 0.33453300 0.16726700 0.12307600 1
Au Au16 1 0.99996700 0.49998300 0.45913600 1
Au Au17 1 0.66686700 0.83343400 0.79325900 1
|
# generated using pymatgen
data_Ca(BiAu3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70269411
_cell_length_b 5.70269411
_cell_length_c 14.07125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BiAu3)2
_chemical_formula_sum 'Ca2 Bi4 Au12'
_cell_volume 396.29955798
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58375600 1.0
Ca Ca1 1 0.66666667 0.33333333 0.91349600 1.0
Bi Bi2 1 0.66666667 0.33333333 0.66568900 1.0
Bi Bi3 1 0.33333333 0.66666667 0.00622500 1.0
Bi Bi4 1 0.00000000 0.00000000 0.32871400 1.0
Bi Bi5 1 0.33333333 0.66666667 0.25172500 1.0
Au Au6 1 0.83273300 0.16726700 0.12307600 1.0
Au Au7 1 0.50001700 0.49998300 0.45913600 1.0
Au Au8 1 0.16656600 0.83343400 0.79325900 1.0
Au Au9 1 0.83273300 0.66546600 0.12307600 1.0
Au Au10 1 0.50001700 0.00003400 0.45913600 1.0
Au Au11 1 0.16656600 0.33313200 0.79325900 1.0
Au Au12 1 0.66666667 0.33333333 0.29195800 1.0
Au Au13 1 0.33333333 0.66666667 0.62441700 1.0
Au Au14 1 0.00000000 0.00000000 0.95760800 1.0
Au Au15 1 0.33453400 0.16726700 0.12307600 1.0
Au Au16 1 0.99996600 0.49998300 0.45913600 1.0
Au Au17 1 0.66686800 0.83343400 0.79325900 1.0
|
[
[
0,
0,
5.857075049975999
],
[
-2.283458385359662e-15,
3.292452000581943,
1.2172197560160012
],
[
-2.283458385359662e-15,
3.292452000581943,
4.704174995994001
],
[
2.851347000265417,
1.6462260002909708,
13.98366044385
],
[
0,
0,
9.445835812644
],
[
2.851347000265417,
1.6462260002909708,
10.52916758685
],
[
-8.968139920289794e-16,
1.6521557063440198,
12.339420342696
],
[
-3.929901043660801e-15,
4.938510085820884,
7.610634723456001
],
[
2.8513470002654153,
3.2934463210861176,
2.909105123214001
],
[
-1.4205410755322343,
4.112605086378905,
12.339420342696
],
[
1.425530932782694,
2.469418019284471,
7.610634723456001
],
[
4.277878755845206,
0.8226207785713987,
2.9091051232140006
],
[
-2.283458385359662e-15,
3.292452000581943,
9.963038824668
],
[
2.851347000265417,
1.6462260002909708,
5.284923791082001
],
[
0,
0,
0.5965085995679997
],
[
1.4205410755322279,
4.112605086378904,
12.339420342696002
],
[
-1.4255309327826977,
2.469418019284471,
7.610634723456
],
[
1.4248152446856293,
0.8226207785713983,
2.9091051232139997
]
] |
[
[
5.702694000530836,
0,
1.615441734069561e-15
],
[
-2.8513470002654224,
4.938678000872914,
3.4918930441639827e-16
],
[
0,
0,
14.071254
]
] |
[
20,
20,
83,
83,
83,
83,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.295008
| 0
| 0
| 156
| 156
|
[
"Au",
"Bi",
"Ca"
] |
mp-1188258
|
mp-1188258
|
Tb3Ge3Ru2
|
# generated using pymatgen
data_Tb3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86852588
_cell_length_b 5.86852588
_cell_length_c 14.05542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.92246312
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ge3Ru2
_chemical_formula_sum 'Tb6 Ge6 Ru4'
_cell_volume 330.60908916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92144300 0.07855700 0.38651100 1
Tb Tb1 1 0.07855700 0.92144300 0.61348900 1
Tb Tb2 1 0.92144300 0.07855700 0.11348900 1
Tb Tb3 1 0.07855700 0.92144300 0.88651100 1
Tb Tb4 1 0.64675900 0.35324100 0.25000000 1
Tb Tb5 1 0.35324100 0.64675900 0.75000000 1
Ge Ge6 1 0.61821100 0.38178900 0.45847100 1
Ge Ge7 1 0.38178900 0.61821100 0.54152900 1
Ge Ge8 1 0.61821100 0.38178900 0.04152900 1
Ge Ge9 1 0.38178900 0.61821100 0.95847100 1
Ge Ge10 1 0.33313500 0.66686500 0.25000000 1
Ge Ge11 1 0.66686500 0.33313500 0.75000000 1
Ru Ru12 1 0.78616400 0.21383600 0.91935300 1
Ru Ru13 1 0.21383600 0.78616400 0.08064700 1
Ru Ru14 1 0.78616400 0.21383600 0.58064700 1
Ru Ru15 1 0.21383600 0.78616400 0.41935300 1
|
# generated using pymatgen
data_Tb3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30903200
_cell_length_b 10.91744600
_cell_length_c 14.05542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ge3Ru2
_chemical_formula_sum 'Tb12 Ge12 Ru8'
_cell_volume 661.21817868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.07855700 0.88651100 1.0
Tb Tb1 1 0.50000000 0.42144300 0.11348900 1.0
Tb Tb2 1 0.00000000 0.07855700 0.61348900 1.0
Tb Tb3 1 0.50000000 0.42144300 0.38651100 1.0
Tb Tb4 1 0.00000000 0.35324100 0.75000000 1.0
Tb Tb5 1 0.50000000 0.14675900 0.25000000 1.0
Tb Tb6 1 0.50000000 0.57855700 0.88651100 1.0
Tb Tb7 1 0.00000000 0.92144300 0.11348900 1.0
Tb Tb8 1 0.50000000 0.57855700 0.61348900 1.0
Tb Tb9 1 0.00000000 0.92144300 0.38651100 1.0
Tb Tb10 1 0.50000000 0.85324100 0.75000000 1.0
Tb Tb11 1 0.00000000 0.64675900 0.25000000 1.0
Ge Ge12 1 0.00000000 0.38178900 0.95847100 1.0
Ge Ge13 1 0.50000000 0.11821100 0.04152900 1.0
Ge Ge14 1 0.00000000 0.38178900 0.54152900 1.0
Ge Ge15 1 0.50000000 0.11821100 0.45847100 1.0
Ge Ge16 1 0.50000000 0.16686500 0.75000000 1.0
Ge Ge17 1 0.00000000 0.33313500 0.25000000 1.0
Ge Ge18 1 0.50000000 0.88178900 0.95847100 1.0
Ge Ge19 1 0.00000000 0.61821100 0.04152900 1.0
Ge Ge20 1 0.50000000 0.88178900 0.54152900 1.0
Ge Ge21 1 0.00000000 0.61821100 0.45847100 1.0
Ge Ge22 1 0.00000000 0.66686500 0.75000000 1.0
Ge Ge23 1 0.50000000 0.83313500 0.25000000 1.0
Ru Ru24 1 0.00000000 0.21383600 0.41935300 1.0
Ru Ru25 1 0.50000000 0.28616400 0.58064700 1.0
Ru Ru26 1 0.00000000 0.21383600 0.08064700 1.0
Ru Ru27 1 0.50000000 0.28616400 0.91935300 1.0
Ru Ru28 1 0.50000000 0.71383600 0.41935300 1.0
Ru Ru29 1 0.00000000 0.78616400 0.58064700 1.0
Ru Ru30 1 0.50000000 0.71383600 0.08064700 1.0
Ru Ru31 1 0.00000000 0.78616400 0.91935300 1.0
|
[
[
-5.877649956768123e-16,
0.8576418056648138,
8.622849241314
],
[
2.1545160005505437,
4.601081195880646,
5.432576758686002
],
[
-5.877649956768123e-16,
0.8576418056648138,
12.460289758686
],
[
2.1545160005505437,
4.601081195880646,
1.5951362413139993
],
[
6.916064843081398e-16,
3.85648954357784,
10.541569500000001
],
[
2.154516000550543,
1.60223345796762,
3.5138564999999997
],
[
1.3165664353939264e-16,
4.1681607920740795,
7.611420786354
],
[
2.154516000550542,
1.2905622094713805,
6.444005213646
],
[
1.3165664353939264e-16,
4.1681607920740795,
13.471718213646001
],
[
2.154516000550542,
1.2905622094713805,
0.5837077863540014
],
[
2.1545160005505424,
1.8217396273057664,
10.541569500000001
],
[
9.796220687377284e-17,
3.636983374239694,
3.5138564999999993
],
[
-1.2419377773680417e-16,
2.33454298351695,
1.133527940622001
],
[
2.154516000550543,
3.1241800180285098,
12.921898059378002
],
[
-1.2419377773680417e-16,
2.33454298351695,
5.8941850593780005
],
[
2.154516000550543,
3.1241800180285098,
8.161240940622001
]
] |
[
[
4.309032001101085,
0,
1.2206494206724054e-15
],
[
-2.1545160005505415,
5.45872300154546,
3.593435717327702e-16
],
[
0,
0,
14.055426
]
] |
[
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.76763
| 0
| 0
| 63
| 63
|
[
"Ge",
"Ru",
"Tb"
] |
mp-753059
|
mp-753059
|
TiOF
|
# generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05483200
_cell_length_b 4.03532300
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF
_chemical_formula_sum 'Ti2 O2 F2'
_cell_volume 80.20127916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.61201800 1
Ti Ti1 1 0.00000000 0.50000000 0.38798200 1
O O2 1 0.00000000 0.00000000 0.39810600 1
O O3 1 0.50000000 0.50000000 0.60189400 1
F F4 1 0.00000000 0.00000000 0.81331200 1
F F5 1 0.50000000 0.50000000 0.18668800 1
|
# generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05483200
_cell_length_b 4.03532300
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF
_chemical_formula_sum 'Ti2 O2 F2'
_cell_volume 80.20127916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.61201800 1.0
Ti Ti1 1 0.00000000 0.50000000 0.38798200 1.0
O O2 1 0.00000000 0.00000000 0.39810600 1.0
O O3 1 0.50000000 0.50000000 0.60189400 1.0
F F4 1 0.00000000 0.00000000 0.81331200 1.0
F F5 1 0.50000000 0.50000000 0.18668800 1.0
|
[
[
1.527416,
0,
3.9818037964319997
],
[
-1.2354613488689237e-16,
2.0176615,
2.524220203568
],
[
0,
0,
2.590087190544
],
[
1.5274159999999999,
2.0176615,
3.9159368094560003
],
[
0,
0,
5.291427391488
],
[
1.5274159999999999,
2.0176615,
1.2145966085120001
]
] |
[
[
3.054832,
0,
1.8705451153664538e-16
],
[
-2.4709226977378474e-16,
4.035323,
2.4709226977378474e-16
],
[
0,
0,
6.506024
]
] |
[
22,
22,
8,
8,
9,
9
] |
[
1,
1,
1
] | -3.398318
| 0
| 0.068626
| 59
| 59
|
[
"Ti",
"O",
"F"
] |
mp-19082
|
mp-19082
|
TiMnO3
|
# generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18905581
_cell_length_b 5.18904900
_cell_length_c 5.66642265
_cell_angle_alpha 62.74894810
_cell_angle_beta 117.25120082
_cell_angle_gamma 120.00106331
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnO3
_chemical_formula_sum 'Ti2 Mn2 O6'
_cell_volume 112.15356088
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.85359700 0.14640200 0.56079300 1
Ti Ti1 1 0.14639300 0.85360100 0.43918600 1
Mn Mn2 1 0.35883100 0.64119200 0.07645600 1
Mn Mn3 1 0.64121100 0.35879100 0.92363900 1
O O4 1 0.43659700 0.21350600 0.26766700 1
O O5 1 0.04458100 0.56339100 0.26766900 1
O O6 1 0.78649200 0.95541900 0.26766900 1
O O7 1 0.56339400 0.78648900 0.73230800 1
O O8 1 0.95539600 0.43661100 0.73230600 1
O O9 1 0.21350700 0.04459800 0.73230600 1
|
# generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18901241
_cell_length_b 5.18901241
_cell_length_c 14.42886701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnO3
_chemical_formula_sum 'Ti6 Mn6 O18'
_cell_volume 336.45910144
_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
Ti Ti0 1 0.66666667 0.33333333 0.47973533 1.0
Ti Ti1 1 0.33333333 0.66666667 0.52026467 1.0
Ti Ti2 1 0.33333333 0.66666667 0.81306867 1.0
Ti Ti3 1 0.00000000 0.00000000 0.85359800 1.0
Ti Ti4 1 0.00000000 0.00000000 0.14640200 1.0
Ti Ti5 1 0.66666667 0.33333333 0.18693133 1.0
Mn Mn6 1 0.00000000 0.00000000 0.64118100 1.0
Mn Mn7 1 0.00000000 0.00000000 0.35881900 1.0
Mn Mn8 1 0.66666667 0.33333333 0.97451433 1.0
Mn Mn9 1 0.66666667 0.33333333 0.69215233 1.0
Mn Mn10 1 0.33333333 0.66666667 0.30784767 1.0
Mn Mn11 1 0.33333333 0.66666667 0.02548567 1.0
O O12 1 0.37798000 0.36393800 0.57744400 1.0
O O13 1 0.63606200 0.01404200 0.57744400 1.0
O O14 1 0.98595800 0.62202000 0.57744400 1.0
O O15 1 0.62202000 0.63606200 0.42255600 1.0
O O16 1 0.36393800 0.98595800 0.42255600 1.0
O O17 1 0.01404200 0.37798000 0.42255600 1.0
O O18 1 0.04464667 0.69727133 0.91077733 1.0
O O19 1 0.30272867 0.34737533 0.91077733 1.0
O O20 1 0.65262467 0.95535333 0.91077733 1.0
O O21 1 0.28868667 0.96939533 0.75588933 1.0
O O22 1 0.03060467 0.31929133 0.75588933 1.0
O O23 1 0.68070867 0.71131333 0.75588933 1.0
O O24 1 0.71131333 0.03060467 0.24411067 1.0
O O25 1 0.96939533 0.68070867 0.24411067 1.0
O O26 1 0.31929133 0.28868667 0.24411067 1.0
O O27 1 0.95535333 0.30272867 0.08922267 1.0
O O28 1 0.69727133 0.65262467 0.08922267 1.0
O O29 1 0.34737533 0.04464667 0.08922267 1.0
|
[
[
0.9234729118819626,
0.6281538078050093,
1.7930248122661556
],
[
0.7712625319045562,
3.66248998828706,
1.4975058056285977
],
[
-0.5685923284183939,
2.751065852582881,
4.562218275031362
],
[
2.263160943433604,
1.5393891566924554,
-1.272192895307258
],
[
-2.008995678733304,
4.099351263427362,
3.7482809979970617
],
[
2.9608239969708188,
0.9161352249035754,
2.3037752880868294
],
[
0.7491495345218548,
2.4173465385211483,
2.9169642999163505
],
[
3.7037162490775337,
0.1913483105878333,
-0.45773959434418315
],
[
-1.266106723929537,
3.374474246312724,
0.9867993783423392
],
[
0.9456487976886886,
1.87329296696145,
0.3735580967142401
]
] |
[
[
4.613080862301756,
0,
-2.375896527745589
],
[
-2.9183728154221993,
4.2906094712163,
-0.000010709636677902465
],
[
0,
0,
5.666344996979567
]
] |
[
22,
22,
25,
25,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.954604
| 1.9819
| 0
| 148
| 148
|
[
"Ti",
"Mn",
"O"
] |
mp-865538
|
mp-865538
|
Ti2RePd
|
# generated using pymatgen
data_Ti2RePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43860826
_cell_length_b 4.43860826
_cell_length_c 4.43860826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePd
_chemical_formula_sum 'Ti2 Re1 Pd1'
_cell_volume 61.83373115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2RePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27714000
_cell_length_b 6.27714000
_cell_length_c 6.27714000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePd
_chemical_formula_sum 'Ti8 Re4 Pd4'
_cell_volume 247.33492453
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.843947510607444,
2.7180813512756714,
6.657912389999999
],
[
1.2813158368691477,
0.9060271170918898,
2.21930413
],
[
0,
0,
0
],
[
2.5626316737382964,
1.8120542341837802,
4.438608259999999
]
] |
[
[
3.843947510607444,
0,
2.2193041300000003
],
[
1.281315836869148,
3.624108468367562,
2.21930413
],
[
0,
0,
4.438608259999999
]
] |
[
22,
22,
75,
46
] |
[
1,
1,
1
] | -0.487933
| 0
| 0
| 225
| 225
|
[
"Ti",
"Re",
"Pd"
] |
mp-22029
|
mp-22029
|
MnNi2Ge
|
# generated using pymatgen
data_MnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10072577
_cell_length_b 4.10072577
_cell_length_c 4.10072577
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi2Ge
_chemical_formula_sum 'Mn1 Ni2 Ge1'
_cell_volume 48.76039158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79930200
_cell_length_b 5.79930200
_cell_length_c 5.79930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi2Ge
_chemical_formula_sum 'Mn4 Ni8 Ge4'
_cell_volume 195.04156627
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3675551271823356,
1.6741142852636084,
4.10072577
],
[
3.551332690773503,
2.5111714278954125,
6.1510886550000015
],
[
1.1837775635911676,
0.8370571426318034,
2.050362885
],
[
0,
0,
0
]
] |
[
[
3.551332690773503,
0,
2.0503628850000006
],
[
1.1837775635911678,
3.348228570527217,
2.0503628850000006
],
[
0,
0,
4.10072577
]
] |
[
25,
28,
28,
32
] |
[
1,
1,
1
] | -0.223662
| 0
| 0.018446
| 225
| 225
|
[
"Mn",
"Ni",
"Ge"
] |
mp-1063174
|
mp-1063174
|
GdAu2
|
# generated using pymatgen
data_GdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29180528
_cell_length_b 5.29180528
_cell_length_c 5.29180528
_cell_angle_alpha 137.96122467
_cell_angle_beta 137.96122467
_cell_angle_gamma 60.96238995
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAu2
_chemical_formula_sum 'Gd1 Au2'
_cell_volume 65.72029137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.66473600 0.66473600 0.00000000 1
Au Au2 1 0.33526400 0.33526400 0.00000000 1
|
# generated using pymatgen
data_GdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79617000
_cell_length_b 3.79617000
_cell_length_c 9.12091000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAu2
_chemical_formula_sum 'Gd2 Au4'
_cell_volume 131.44058263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au2 1 0.50000000 0.50000000 0.83526400 1.0
Au Au3 1 0.00000000 0.00000000 0.66473600 1.0
Au Au4 1 0.00000000 0.00000000 0.33526400 1.0
Au Au5 1 0.50000000 0.50000000 0.16473600 1.0
|
[
[
0,
0,
0
],
[
2.0077433330303927,
2.3297207792077583,
-0.06674038250609404
],
[
1.0126186347739576,
1.175010090201689,
2.635296054062661
]
] |
[
[
3.5435694651540426,
0,
-1.3616248038365732
],
[
-0.5232074973496924,
3.5047308694094466,
-1.3616248046068598
],
[
0,
0,
5.29180528
]
] |
[
64,
79,
79
] |
[
1,
1,
1
] | -0.819815
| 0
| 0
| 139
| 139
|
[
"Au",
"Gd"
] |
mp-1218815
|
mp-1218815
|
Sr2GdMnCrO7
|
# generated using pymatgen
data_Sr2GdMnCrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85840100
_cell_length_b 3.85840100
_cell_length_c 10.48183291
_cell_angle_alpha 79.39414033
_cell_angle_beta 79.39414033
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdMnCrO7
_chemical_formula_sum 'Sr2 Gd1 Mn1 Cr1 O7'
_cell_volume 150.66698867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31669600 0.31669600 0.36660800 1
Sr Sr1 1 0.68339400 0.68339400 0.63321100 1
Gd Gd2 1 0.49518300 0.49518300 0.00963500 1
Mn Mn3 1 0.09629900 0.09629900 0.80740300 1
Cr Cr4 1 0.90282000 0.90282000 0.19436000 1
O O5 1 0.19068300 0.19068300 0.61863400 1
O O6 1 0.80396900 0.80396900 0.39206100 1
O O7 1 0.58998400 0.08998400 0.82003200 1
O O8 1 0.08998400 0.58998400 0.82003200 1
O O9 1 0.41366800 0.91366800 0.17266400 1
O O10 1 0.91366800 0.41366800 0.17266400 1
O O11 1 0.00365100 0.00365100 0.99269700 1
|
# generated using pymatgen
data_Sr2GdMnCrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85840100
_cell_length_b 3.85840100
_cell_length_c 20.24106600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdMnCrO7
_chemical_formula_sum 'Sr4 Gd2 Mn2 Cr2 O14'
_cell_volume 301.33397727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.18330450 1.0
Sr Sr1 1 0.00000000 0.00000000 0.31660600 1.0
Sr Sr2 1 0.00000000 0.00000000 0.68330450 1.0
Sr Sr3 1 0.50000000 0.50000000 0.81660600 1.0
Gd Gd4 1 0.50000000 0.50000000 0.00481800 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50481800 1.0
Mn Mn6 1 0.50000000 0.50000000 0.40370200 1.0
Mn Mn7 1 0.00000000 0.00000000 0.90370200 1.0
Cr Cr8 1 0.00000000 0.00000000 0.09718050 1.0
Cr Cr9 1 0.50000000 0.50000000 0.59718050 1.0
O O10 1 0.50000000 0.50000000 0.30931750 1.0
O O11 1 0.00000000 0.00000000 0.19603100 1.0
O O12 1 0.00000000 0.50000000 0.41001650 1.0
O O13 1 0.50000000 0.00000000 0.41001650 1.0
O O14 1 0.50000000 0.00000000 0.08633250 1.0
O O15 1 0.00000000 0.50000000 0.08633250 1.0
O O16 1 0.50000000 0.50000000 0.49634900 1.0
O O17 1 0.00000000 0.00000000 0.80931750 1.0
O O18 1 0.50000000 0.50000000 0.69603100 1.0
O O19 1 0.50000000 0.00000000 0.91001650 1.0
O O20 1 0.00000000 0.50000000 0.91001650 1.0
O O21 1 0.00000000 0.50000000 0.58633250 1.0
O O22 1 0.50000000 0.00000000 0.58633250 1.0
O O23 1 0.00000000 0.00000000 0.99634900 1.0
|
[
[
1.158952437604932,
1.2003266843818714,
6.189308346380535
],
[
2.5008876020910806,
2.5901724507829242,
2.874001521247616
],
[
1.8121276777201831,
1.8768161524792977,
9.677536755221164
],
[
0.352407365112491,
0.3649842721493342,
1.881997593256207
],
[
3.3038795555311236,
3.421827042948572,
7.162316114923141
],
[
0.6978065010603899,
0.7227179792545165,
3.7265891688334545
],
[
2.9421331188144197,
3.047170297201395,
5.23044383142783
],
[
2.2255404836230155,
0.3410532383339807,
1.403517983186273
],
[
0.2628097673853659,
2.2361303538988615,
1.4035181673306385
],
[
1.4473348665773822,
3.462942636047867,
7.729395610651165
],
[
3.4100655828150326,
1.5678655204829863,
7.729395426506798
],
[
0.013360741016455844,
0.013841643252085848,
0.07136262986228763
]
] |
[
[
3.7924861245865586,
0,
-0.7101459509279958
],
[
-0.13297530788874096,
3.790154231129762,
-0.7101455826392647
],
[
0,
0,
10.481832725855636
]
] |
[
38,
38,
64,
25,
24,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.834472
| 0
| 0.069911
| 107
| 107
|
[
"Cr",
"Gd",
"Mn",
"O",
"Sr"
] |
mp-768633
|
mp-768633
|
Sr2LaCl7
|
# generated using pymatgen
data_Sr2LaCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60051400
_cell_length_b 7.96585500
_cell_length_c 8.45179830
_cell_angle_alpha 69.33141291
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaCl7
_chemical_formula_sum 'Sr4 La2 Cl14'
_cell_volume 667.75346596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02882400 0.23238400 0.23771800 1
Sr Sr1 1 0.47117600 0.23238400 0.23771800 1
Sr Sr2 1 0.52882400 0.76761600 0.76228200 1
Sr Sr3 1 0.97117600 0.76761600 0.76228200 1
La La4 1 0.25000000 0.74202500 0.20499100 1
La La5 1 0.75000000 0.25797500 0.79500900 1
Cl Cl6 1 0.25000000 0.12404900 0.07032300 1
Cl Cl7 1 0.99123700 0.37491300 0.86173700 1
Cl Cl8 1 0.50876300 0.37491300 0.86173700 1
Cl Cl9 1 0.07692900 0.84477400 0.42027100 1
Cl Cl10 1 0.42307100 0.84477400 0.42027100 1
Cl Cl11 1 0.75000000 0.19397300 0.15203900 1
Cl Cl12 1 0.75000000 0.63950900 0.61473200 1
Cl Cl13 1 0.25000000 0.36049100 0.38526800 1
Cl Cl14 1 0.25000000 0.80602700 0.84796100 1
Cl Cl15 1 0.57692900 0.15522600 0.57972900 1
Cl Cl16 1 0.92307100 0.15522600 0.57972900 1
Cl Cl17 1 0.49123700 0.62508700 0.13826300 1
Cl Cl18 1 0.00876300 0.62508700 0.13826300 1
Cl Cl19 1 0.75000000 0.87595100 0.92967700 1
|
# generated using pymatgen
data_Sr2LaCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96585500
_cell_length_b 10.60051400
_cell_length_c 8.45179830
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.66858709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaCl7
_chemical_formula_sum 'Sr4 La2 Cl14'
_cell_volume 667.75346622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76761600 0.97117600 0.23771800 1.0
Sr Sr1 1 0.76761600 0.52882400 0.23771800 1.0
Sr Sr2 1 0.23238400 0.47117600 0.76228200 1.0
Sr Sr3 1 0.23238400 0.02882400 0.76228200 1.0
La La4 1 0.25797500 0.75000000 0.20499100 1.0
La La5 1 0.74202500 0.25000000 0.79500900 1.0
Cl Cl6 1 0.87595100 0.75000000 0.07032300 1.0
Cl Cl7 1 0.62508700 0.00876300 0.86173700 1.0
Cl Cl8 1 0.62508700 0.49123700 0.86173700 1.0
Cl Cl9 1 0.15522600 0.92307100 0.42027100 1.0
Cl Cl10 1 0.15522600 0.57692900 0.42027100 1.0
Cl Cl11 1 0.80602700 0.25000000 0.15203900 1.0
Cl Cl12 1 0.36049100 0.25000000 0.61473200 1.0
Cl Cl13 1 0.63950900 0.75000000 0.38526800 1.0
Cl Cl14 1 0.19397300 0.75000000 0.84796100 1.0
Cl Cl15 1 0.84477400 0.42307100 0.57972900 1.0
Cl Cl16 1 0.84477400 0.07692900 0.57972900 1.0
Cl Cl17 1 0.37491300 0.50876300 0.13826300 1.0
Cl Cl18 1 0.37491300 0.99123700 0.13826300 1.0
Cl Cl19 1 0.12404900 0.25000000 0.92967700 1.0
|
[
[
5.405566209504546,
1.8798313931952986,
10.294964784464002
],
[
5.405566209504546,
1.8798313931952986,
5.605806215536
],
[
-0.42287421009959375,
6.027989609822137,
4.994707784464001
],
[
-0.42287421009959375,
6.027989609822137,
0.3055492155360001
],
[
1.4434698769700212,
1.621032135229547,
7.9503855
],
[
3.5392221224349316,
6.2867888677878865,
2.650128500000001
],
[
6.7679136814141545,
0.556101696395195,
7.950385500000001
],
[
2.4086504697412257,
6.814461947677235,
0.09289230418200156
],
[
2.408650469741225,
6.814461947677236,
5.2073646958180015
],
[
-0.017229089193081196,
3.3234278407591393,
9.785027058494
],
[
-0.017229089193081526,
3.32342784075914,
6.115743941506
],
[
5.9671370886375295,
1.2022971974777676,
2.6501285000000006
],
[
1.037773277123205,
4.861190620826913,
2.6501285000000006
],
[
3.944918722281748,
3.0466303821905205,
7.950385500000001
],
[
-0.9844450892325765,
6.705523805539666,
7.950385500000001
],
[
4.999921088598033,
4.584393162258294,
4.484770058494001
],
[
4.999921088598033,
4.584393162258295,
0.815486941506001
],
[
2.574041529663727,
1.0933590553402,
5.393149304182002
],
[
2.5740415296637273,
1.0933590553401997,
10.507621695818
],
[
-1.7852216820092008,
7.351719306622239,
2.6501285000000006
]
] |
[
[
7.9658549999999995,
0,
4.877679414110969e-16
],
[
-2.983163000595047,
7.907821003017434,
5.175233867567021e-16
],
[
0,
0,
10.600514
]
] |
[
38,
38,
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.853733
| 4.0753
| 0.029921
| 11
| 11
|
[
"Cl",
"La",
"Sr"
] |
mp-15796
|
mp-15796
|
LiHoSe2
|
# generated using pymatgen
data_LiHoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90783675
_cell_length_b 6.90783675
_cell_length_c 6.90783745
_cell_angle_alpha 34.12037156
_cell_angle_beta 34.12037156
_cell_angle_gamma 34.12036989
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoSe2
_chemical_formula_sum 'Li1 Ho1 Se2'
_cell_volume 92.46916485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.24931200 0.24931200 0.24931200 1
Se Se3 1 0.75068800 0.75068800 0.75068800 1
|
# generated using pymatgen
data_LiHoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05318820
_cell_length_b 4.05318820
_cell_length_c 19.49817686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoSe2
_chemical_formula_sum 'Li3 Ho3 Se6'
_cell_volume 277.40748528
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.66666667 0.16666667 1.0
Li Li2 1 1.00000000 1.00000000 0.50000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho5 1 0.33333333 0.66666667 0.66666667 1.0
Se Se6 1 0.33333333 0.66666667 0.91597867 1.0
Se Se7 1 0.00000000 0.00000000 0.75068800 1.0
Se Se8 1 0.00000000 0.00000000 0.24931200 1.0
Se Se9 1 0.66666667 0.33333333 0.08402133 1.0
Se Se10 1 0.66666667 0.33333333 0.58264533 1.0
Se Se11 1 0.33333333 0.66666667 0.41735467 1.0
|
[
[
2.8148989392827706,
1.7273147519492444,
4.643027903870012
],
[
0,
0,
0
],
[
1.4035761687009323,
0.8612805908759401,
2.33413551420168
],
[
4.2262217098646095,
2.593348913022549,
6.951920293538343
]
] |
[
[
3.8748361933931075,
0,
1.1891091788700117
],
[
1.7549616851724337,
3.454629503898489,
1.1891091788700117
],
[
0,
0,
6.90783745
]
] |
[
3,
67,
34,
34
] |
[
1,
1,
1
] | -1.929448
| 1.7259
| 0
| 166
| 166
|
[
"Li",
"Ho",
"Se"
] |
mp-1206685
|
mp-1206685
|
NdNiAs
|
# generated using pymatgen
data_NdNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14620537
_cell_length_b 4.14620537
_cell_length_c 4.02945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998998
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiAs
_chemical_formula_sum 'Nd1 Ni1 As1'
_cell_volume 59.98997947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666700 0.33333300 0.50000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14620537
_cell_length_b 4.14620537
_cell_length_c 4.02945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiAs
_chemical_formula_sum 'Nd1 Ni1 As1'
_cell_volume 59.98997336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.014728,
1.1969065140919097,
2.0731024756826164
],
[
4.029456000000001,
2.393813028183819,
-4.186347676031917e-7
],
[
0,
0,
0
]
] |
[
[
4.029456,
0,
2.4673301963525484e-16
],
[
1.3747316446182154e-15,
3.590719542275728,
-2.073103312952151
],
[
0,
0,
4.14620537
]
] |
[
60,
28,
33
] |
[
1,
1,
1
] | -1.022268
| 0
| 0.00463
| 187
| 187
|
[
"As",
"Nd",
"Ni"
] |
mp-862938
|
mp-862938
|
PmMgHg2
|
# generated using pymatgen
data_PmMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16813881
_cell_length_b 5.16813881
_cell_length_c 5.16813881
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgHg2
_chemical_formula_sum 'Pm1 Mg1 Hg2'
_cell_volume 97.60847149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30885200
_cell_length_b 7.30885200
_cell_length_c 7.30885200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgHg2
_chemical_formula_sum 'Pm4 Mg4 Hg8'
_cell_volume 390.43388554
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.983826333162851,
2.1098838340624444,
5.1681388099999985
],
[
4.475739499744278,
3.164825751093666,
7.752208215
],
[
1.491913166581426,
1.0549419170312218,
2.584069405
]
] |
[
[
4.475739499744279,
0,
2.5840694049999997
],
[
1.4919131665814251,
4.219767668124887,
2.584069405
],
[
0,
0,
5.168138809999999
]
] |
[
61,
12,
80,
80
] |
[
1,
1,
1
] | -0.473033
| 0
| 0
| 225
| 225
|
[
"Pm",
"Mg",
"Hg"
] |
mp-2228
|
mp-2228
|
ErMg
|
# generated using pymatgen
data_ErMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76263100
_cell_length_b 3.76263100
_cell_length_c 3.76263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg
_chemical_formula_sum 'Er1 Mg1'
_cell_volume 53.26904218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ErMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76263100
_cell_length_b 3.76263100
_cell_length_c 3.76263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg
_chemical_formula_sum 'Er1 Mg1'
_cell_volume 53.26904218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8813154999999997,
1.8813155,
1.8813155000000001
],
[
0,
0,
0
]
] |
[
[
3.762631,
0,
2.303947005261302e-16
],
[
-2.303947005261302e-16,
3.762631,
2.303947005261302e-16
],
[
0,
0,
3.762631
]
] |
[
68,
12
] |
[
1,
1,
1
] | -0.06695
| 0
| 0
| 221
| 221
|
[
"Er",
"Mg"
] |
mp-1245983
|
mp-1245983
|
LiSnN
|
# generated using pymatgen
data_LiSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27673300
_cell_length_b 3.27674276
_cell_length_c 10.04568900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99991157
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnN
_chemical_formula_sum 'Li2 Sn2 N2'
_cell_volume 93.41016753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66667600 0.33335300 0.72995100 1
Li Li1 1 0.33332400 0.66664700 0.22995100 1
Sn Sn2 1 0.99999600 0.99999200 0.49888500 1
Sn Sn3 1 0.00000400 0.00000800 0.99888500 1
N N4 1 0.33333000 0.66665900 0.61580400 1
N N5 1 0.66667000 0.33334100 0.11580400 1
|
# generated using pymatgen
data_LiSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27673788
_cell_length_b 3.27673788
_cell_length_c 10.04568900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnN
_chemical_formula_sum 'Li2 Sn2 N2'
_cell_volume 93.41008431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.72995100 1.0
Li Li1 1 0.33333333 0.66666667 0.22995100 1.0
Sn Sn2 1 0.00000000 0.00000000 0.49888500 1.0
Sn Sn3 1 0.00000000 0.00000000 0.99888500 1.0
N N4 1 0.33333333 0.66666667 0.61580400 1.0
N N5 1 0.66666667 0.33333333 0.11580400 1.0
|
[
[
-0.000006506657969320766,
1.8918246541875006,
2.712828268761
],
[
1.6383678765510021,
0.9459123270937501,
7.735672768761
],
[
-1.6383612293743426,
2.837725630333326,
5.034045443235
],
[
3.276722599267375,
0.000011350947925125001,
0.011200943235000697
],
[
1.6383678765510021,
0.9459123270937501,
3.859513531044
],
[
-0.000006506657969320766,
1.8918246541875006,
8.882358031044
]
] |
[
[
3.2767422597599736,
0,
9.282255365118536e-16
],
[
-1.6383808898669412,
2.837736981281251,
2.006426266331632e-16
],
[
0,
0,
10.045689
]
] |
[
3,
3,
50,
50,
7,
7
] |
[
1,
1,
1
] | -0.304446
| 1.1624
| 0.024131
| 186
| 186
|
[
"Li",
"N",
"Sn"
] |
mp-1215284
|
mp-1215284
|
ZrCrCuS4
|
# generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21702062
_cell_length_b 7.21702062
_cell_length_c 7.21702062
_cell_angle_alpha 120.01811912
_cell_angle_beta 119.67445131
_cell_angle_gamma 90.26670513
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr2 Cr2 Cu2 S8'
_cell_volume 266.41382507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.50000000 0.00000000 1
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.62769900 0.37769900 0.25000000 1
Cu Cu5 1 0.37230100 0.62230100 0.75000000 1
S S6 1 0.23975200 0.23943800 0.00031400 1
S S7 1 0.73912400 0.23943800 0.49968600 1
S S8 1 0.74785000 0.22701400 0.97916400 1
S S9 1 0.74785000 0.76868600 0.52083600 1
S S10 1 0.76024800 0.76056200 0.99968600 1
S S11 1 0.26087600 0.76056200 0.50031400 1
S S12 1 0.25215000 0.77298600 0.02083600 1
S S13 1 0.25215000 0.23131400 0.47916400 1
|
# generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21504400
_cell_length_b 7.25250400
_cell_length_c 10.18262600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr4 Cr4 Cu4 S16'
_cell_volume 532.82765042
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr1 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr3 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.75000000 0.12230100 1.0
Cu Cu9 1 0.50000000 0.25000000 0.87769900 1.0
Cu Cu10 1 0.00000000 0.25000000 0.62230100 1.0
Cu Cu11 1 0.00000000 0.75000000 0.37769900 1.0
S S12 1 0.50000000 0.50031400 0.26056200 1.0
S S13 1 0.00000000 0.49968600 0.76056200 1.0
S S14 1 0.77083600 0.75000000 0.00215000 1.0
S S15 1 0.22916400 0.75000000 0.00215000 1.0
S S16 1 0.50000000 0.49968600 0.73943800 1.0
S S17 1 0.00000000 0.50031400 0.23943800 1.0
S S18 1 0.22916400 0.25000000 0.99785000 1.0
S S19 1 0.77083600 0.25000000 0.99785000 1.0
S S20 1 0.00000000 0.00031400 0.76056200 1.0
S S21 1 0.50000000 0.99968600 0.26056200 1.0
S S22 1 0.27083600 0.25000000 0.50215000 1.0
S S23 1 0.72916400 0.25000000 0.50215000 1.0
S S24 1 0.00000000 0.99968600 0.23943800 1.0
S S25 1 0.50000000 0.00031400 0.73943800 1.0
S S26 1 0.72916400 0.75000000 0.49785000 1.0
S S27 1 0.27083600 0.75000000 0.49785000 1.0
|
[
[
4.1760623200978575,
2.953653604163674,
3.589736830749782
],
[
1.051571452635324,
2.953653604163674,
1.786469849728697
],
[
7.300553187560391,
2.9536536041636743,
9.001514121686848
],
[
0,
0,
0
],
[
4.194807811709954,
5.152949985131154,
7.165767137489809
],
[
4.157316828485762,
0.7543572231961944,
7.230727143841716
],
[
3.0964746498376976,
4.494728279443279,
9.068830837753806
],
[
2.043582423457864,
1.537364886352776,
3.6761391609271223
],
[
6.3853837100919275,
4.443181116743415,
7.279450509383856
],
[
3.000485275771597,
4.443181116743414,
5.325892045096548
],
[
5.255649990358018,
1.412578928884069,
5.327663443577721
],
[
6.308542216737852,
4.369942321974573,
10.720355120404403
],
[
1.9667409301037875,
1.4641260915839338,
7.117043771947669
],
[
5.351639364424118,
1.4641260915839331,
9.070602236234976
]
] |
[
[
6.248981734925068,
0,
3.606533962042171
],
[
2.1031429052706474,
5.907307208327348,
3.5729396994573936
],
[
0,
0,
7.21702061983196
]
] |
[
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.257209
| 0
| 0.001604
| 74
| 74
|
[
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1179443
|
mp-1179443
|
SiSe2
|
# generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63583709
_cell_length_b 6.63583709
_cell_length_c 6.63583709
_cell_angle_alpha 126.90253482
_cell_angle_beta 113.64105002
_cell_angle_gamma 89.91628689
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si2 Se4'
_cell_volume 202.30803497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.75000000 0.75000000 1
Si Si1 1 0.00000000 0.25000000 0.25000000 1
Se Se2 1 0.95480000 0.63007700 0.32472300 1
Se Se3 1 0.30535400 0.13007700 0.17527700 1
Se Se4 1 0.04520000 0.36992300 0.67527700 1
Se Se5 1 0.69464600 0.86992300 0.82472300 1
|
# generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93189200
_cell_length_b 7.26310200
_cell_length_c 9.39134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si4 Se8'
_cell_volume 404.61607017
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.75000000 0.00000000 0.00000000 1.0
Si Si1 1 0.25000000 0.00000000 0.00000000 1.0
Si Si2 1 0.25000000 0.50000000 0.50000000 1.0
Si Si3 1 0.75000000 0.50000000 0.50000000 1.0
Se Se4 1 0.00000000 0.32472300 0.63007700 1.0
Se Se5 1 0.50000000 0.67527700 0.63007700 1.0
Se Se6 1 0.00000000 0.67527700 0.36992300 1.0
Se Se7 1 0.50000000 0.32472300 0.36992300 1.0
Se Se8 1 0.50000000 0.82472300 0.13007700 1.0
Se Se9 1 0.00000000 0.17527700 0.13007700 1.0
Se Se10 1 0.50000000 0.17527700 0.86992300 1.0
Se Se11 1 0.00000000 0.82472300 0.86992300 1.0
|
[
[
3.31260038261156,
5.745361543816685,
9.95967191216858
],
[
5.965800803985275,
5.745361543816686,
11.285327675019278
],
[
4.723008199222578,
3.9909924149660863,
3.818928075309283
],
[
0.780007910193054,
0.2596903417805142,
5.074709854967993
],
[
2.569392815449553,
1.7543691288506,
8.129227481135343
],
[
6.512393104479077,
5.485671202036172,
6.873445701476634
]
] |
[
[
5.306400842747428,
0,
2.6513115257013924
],
[
1.9860001719247031,
5.745361543816686,
2.66100693966909
],
[
0,
0,
6.635837091074143
]
] |
[
14,
14,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.759966
| 2.0597
| 0.005677
| 72
| 72
|
[
"Se",
"Si"
] |
mp-540803
|
mp-540803
|
Sr3(LiSb)4
|
# generated using pymatgen
data_Sr3(LiSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12748644
_cell_length_b 9.12748644
_cell_length_c 9.12748644
_cell_angle_alpha 149.17364060
_cell_angle_beta 131.17074582
_cell_angle_gamma 58.86679759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(LiSb)4
_chemical_formula_sum 'Sr3 Li4 Sb4'
_cell_volume 291.01716443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62989600 0.62989600 0.00000000 1
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1
Sr Sr2 1 0.37010400 0.37010400 0.00000000 1
Li Li3 1 0.98357800 0.17727700 0.80630100 1
Li Li4 1 0.37097600 0.17727700 0.19369900 1
Li Li5 1 0.62902400 0.82272300 0.80630100 1
Li Li6 1 0.01642200 0.82272300 0.19369900 1
Sb Sb7 1 0.78641300 0.28641300 0.50000000 1
Sb Sb8 1 0.21358700 0.71358700 0.50000000 1
Sb Sb9 1 0.30882200 0.00000000 0.30882200 1
Sb Sb10 1 0.69117800 0.00000000 0.69117800 1
|
# generated using pymatgen
data_Sr3(LiSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85176800
_cell_length_b 7.54545400
_cell_length_c 15.89875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(LiSb)4
_chemical_formula_sum 'Sr6 Li8 Sb8'
_cell_volume 582.03432922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.37010400 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.12989600 1.0
Sr Sr3 1 0.50000000 0.50000000 0.87010400 1.0
Sr Sr4 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr5 1 0.00000000 0.00000000 0.62989600 1.0
Li Li6 1 0.50000000 0.30630100 0.32272300 1.0
Li Li7 1 0.50000000 0.69369900 0.32272300 1.0
Li Li8 1 0.00000000 0.80630100 0.17727700 1.0
Li Li9 1 0.00000000 0.19369900 0.17727700 1.0
Li Li10 1 0.00000000 0.80630100 0.82272300 1.0
Li Li11 1 0.00000000 0.19369900 0.82272300 1.0
Li Li12 1 0.50000000 0.30630100 0.67727700 1.0
Li Li13 1 0.50000000 0.69369900 0.67727700 1.0
Sb Sb14 1 0.50000000 0.00000000 0.21358700 1.0
Sb Sb15 1 0.00000000 0.50000000 0.28641300 1.0
Sb Sb16 1 0.00000000 0.30882200 0.00000000 1.0
Sb Sb17 1 0.00000000 0.69117800 0.00000000 1.0
Sb Sb18 1 0.00000000 0.50000000 0.71358700 1.0
Sb Sb19 1 0.50000000 0.00000000 0.78641300 1.0
Sb Sb20 1 0.50000000 0.80882200 0.50000000 1.0
Sb Sb21 1 0.50000000 0.19117800 0.50000000 1.0
|
[
[
1.4128476550160003,
2.5228921099555235,
5.124706346084995
],
[
2.3386353674601135,
9.055145850805977e-18,
8.48274013198662
],
[
2.4045865121802468,
4.293819165673824,
-0.4055271297154504
],
[
3.8339779747306113,
0.11194403256838549,
4.779187205730791
],
[
3.3072403736697655,
4.287874993441475,
2.8685951394835474
],
[
0.5101937935264821,
2.5288362821878736,
1.8505840768859956
],
[
-0.016543807534363755,
6.704767243060964,
-0.06000798936124552
],
[
3.153989678929058,
1.4559609112278462,
2.3127214695336225
],
[
0.6634444882671886,
5.360750364401503,
2.4064577468359207
],
[
4.082970615713902,
4.711560866066942,
5.682337781118932
],
[
4.411734286402571,
2.1051504095624067,
6.874835259223851
]
] |
[
[
4.677270734920227,
0,
-1.2894926160267588
],
[
-0.8598365677239804,
6.816711275629348,
-3.118814607603699
],
[
0,
0,
9.12748644
]
] |
[
38,
38,
38,
3,
3,
3,
3,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.942118
| 0
| 0
| 71
| 71
|
[
"Li",
"Sb",
"Sr"
] |
mp-1222723
|
mp-1222723
|
LaUO4
|
# generated using pymatgen
data_LaUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68543105
_cell_length_b 6.68543105
_cell_length_c 6.68543116
_cell_angle_alpha 34.23602519
_cell_angle_beta 34.23602519
_cell_angle_gamma 34.23602394
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaUO4
_chemical_formula_sum 'La1 U1 O4'
_cell_volume 84.33831591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.61360700 0.61360700 0.61360700 1
O O3 1 0.13381700 0.13381700 0.13381700 1
O O4 1 0.86618300 0.86618300 0.86618300 1
O O5 1 0.38639300 0.38639300 0.38639300 1
|
# generated using pymatgen
data_LaUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93559009
_cell_length_b 3.93559009
_cell_length_c 18.86235114
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaUO4
_chemical_formula_sum 'La3 U3 O12'
_cell_volume 253.01494412
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.66666667 0.33333333 0.33333333 1.0
La La2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.66666667 0.33333333 0.83333333 1.0
U U4 1 0.33333333 0.66666667 0.16666667 1.0
U U5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.66666667 0.33333333 0.94694033 1.0
O O7 1 0.33333333 0.66666667 0.80048367 1.0
O O8 1 0.00000000 0.00000000 0.86618300 1.0
O O9 1 0.66666667 0.33333333 0.71972633 1.0
O O10 1 0.33333333 0.66666667 0.28027367 1.0
O O11 1 0.00000000 0.00000000 0.13381700 1.0
O O12 1 0.66666667 0.33333333 0.19951633 1.0
O O13 1 0.33333333 0.66666667 0.05305967 1.0
O O14 1 0.00000000 0.00000000 0.61360700 1.0
O O15 1 0.66666667 0.33333333 0.46715033 1.0
O O16 1 0.33333333 0.66666667 0.53284967 1.0
O O17 1 0.00000000 0.00000000 0.38639300 1.0
|
[
[
0,
0,
0
],
[
2.7317416258969804,
1.6770029180037076,
4.501120409136636
],
[
3.3524315676835372,
2.058041459015002,
2.4857908706017255
],
[
0.7311069383053125,
0.44882299895700434,
4.3115866534279945
],
[
4.732376313488649,
2.9051828370504107,
4.690654164845272
],
[
2.1110516841104237,
1.295964376992413,
6.5164499476715445
]
] |
[
[
3.7612455732439427,
0,
1.1584048291366356
],
[
1.702237678550018,
3.354005836007415,
1.1584048291366356
],
[
0,
0,
6.68543116
]
] |
[
57,
92,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.917718
| 0
| 0
| 166
| 166
|
[
"La",
"O",
"U"
] |
mp-1211349
|
mp-1211349
|
KSc(WO4)2
|
# generated using pymatgen
data_KSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93343797
_cell_length_b 5.93343797
_cell_length_c 7.76385800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSc(WO4)2
_chemical_formula_sum 'K1 Sc1 W2 O8'
_cell_volume 236.71241121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.33333300 0.66666700 0.26574400 1
W W3 1 0.66666700 0.33333300 0.73425600 1
O O4 1 0.16441900 0.83558100 0.33913900 1
O O5 1 0.83558100 0.16441900 0.66086100 1
O O6 1 0.16441900 0.32883800 0.33913900 1
O O7 1 0.83558100 0.67116200 0.66086100 1
O O8 1 0.67116200 0.83558100 0.33913900 1
O O9 1 0.32883800 0.16441900 0.66086100 1
O O10 1 0.33333300 0.66666700 0.03662700 1
O O11 1 0.66666700 0.33333300 0.96337300 1
|
# generated using pymatgen
data_KSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93343797
_cell_length_b 5.93343797
_cell_length_c 7.76385800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSc(WO4)2
_chemical_formula_sum 'K1 Sc1 W2 O8'
_cell_volume 236.71241065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
W W2 1 0.33333333 0.66666667 0.26574400 1.0
W W3 1 0.66666667 0.33333333 0.73425600 1.0
O O4 1 0.16441900 0.83558100 0.33913900 1.0
O O5 1 0.83558100 0.16441900 0.66086100 1.0
O O6 1 0.16441900 0.32883800 0.33913900 1.0
O O7 1 0.83558100 0.67116200 0.66086100 1.0
O O8 1 0.67116200 0.83558100 0.33913900 1.0
O O9 1 0.32883800 0.16441900 0.66086100 1.0
O O10 1 0.33333333 0.66666667 0.03662700 1.0
O O11 1 0.66666667 0.33333333 0.96337300 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.881929
],
[
2.966719002039939,
1.712836001320386,
5.700659319648001
],
[
2.108192102447205e-15,
3.425672002640772,
2.063198680352
],
[
2.9667190020399383,
3.448771308954579,
5.130830961738001
],
[
1.8825016281911094e-15,
1.6897366950065793,
2.633027038261999
],
[
4.470083089290663,
0.8448683475032898,
5.130830961738001
],
[
-1.5033640872507221,
4.293639656457868,
2.6330270382619996
],
[
1.4633549147892133,
0.8448683475032897,
5.130830961738
],
[
1.5033640872507266,
4.293639656457868,
2.6330270382620005
],
[
2.966719002039939,
1.712836001320386,
7.479491173034002
],
[
2.108192102447205e-15,
3.425672002640772,
0.2843668269659997
]
] |
[
[
5.933438004079877,
0,
1.6808061904448666e-15
],
[
-2.9667190020399365,
5.138508003961158,
3.6331829089499343e-16
],
[
0,
0,
7.763858
]
] |
[
19,
21,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.581765
| 4.1713
| 0.042995
| 164
| 164
|
[
"K",
"O",
"Sc",
"W"
] |
mp-21370
|
mp-21370
|
Ba2EuSbO6
|
# generated using pymatgen
data_Ba2EuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09610474
_cell_length_b 6.09610474
_cell_length_c 6.09610474
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuSbO6
_chemical_formula_sum 'Ba2 Eu1 Sb1 O6'
_cell_volume 160.19253081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76593600 0.23406400 0.76593600 1
O O5 1 0.23406400 0.23406400 0.76593600 1
O O6 1 0.76593600 0.76593600 0.23406400 1
O O7 1 0.76593600 0.23406400 0.23406400 1
O O8 1 0.23406400 0.76593600 0.23406400 1
O O9 1 0.23406400 0.76593600 0.76593600 1
|
# generated using pymatgen
data_Ba2EuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62119400
_cell_length_b 8.62119400
_cell_length_c 8.62119400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuSbO6
_chemical_formula_sum 'Ba8 Eu4 Sb4 O24'
_cell_volume 640.77012344
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu8 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26593600 1.0
O O17 1 0.73406400 0.50000000 0.00000000 1.0
O O18 1 0.76593600 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.23406400 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73406400 1.0
O O21 1 0.00000000 0.76593600 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76593600 1.0
O O23 1 0.73406400 0.00000000 0.50000000 1.0
O O24 1 0.76593600 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.73406400 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23406400 1.0
O O27 1 0.00000000 0.26593600 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76593600 1.0
O O29 1 0.23406400 0.50000000 0.50000000 1.0
O O30 1 0.26593600 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.23406400 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23406400 1.0
O O33 1 0.50000000 0.76593600 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26593600 1.0
O O35 1 0.23406400 0.00000000 0.00000000 1.0
O O36 1 0.26593600 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.73406400 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73406400 1.0
O O39 1 0.50000000 0.26593600 0.00000000 1.0
|
[
[
1.759793856323576,
1.244362169296825,
3.0480523699999993
],
[
5.27938156897073,
3.7330865078904782,
9.144157109999998
],
[
3.519587712647154,
2.4887243385936517,
6.0961047399999995
],
[
0,
0,
0
],
[
4.455572790597687,
1.165041547177169,
4.474931029863359
],
[
1.6476175567460865,
1.165041547177169,
6.096104739999999
],
[
5.39155786854822,
3.8124071300101345,
6.096104739999999
],
[
2.5836026346966205,
3.8124071300101345,
4.474931029863359
],
[
2.583602634696619,
3.8124071300101345,
7.717278450136638
],
[
4.455572790597687,
1.165041547177169,
7.7172784501366385
]
] |
[
[
5.27938156897073,
0,
3.048052369999999
],
[
1.7597938563235758,
4.977448677187304,
3.048052369999999
],
[
0,
0,
6.0961047399999995
]
] |
[
56,
56,
63,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.851353
| 0
| 0
| 225
| 225
|
[
"Ba",
"Eu",
"O",
"Sb"
] |
mp-30771
|
mp-30771
|
Lu6Ni2Sn
|
# generated using pymatgen
data_Lu6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22815657
_cell_length_b 8.22815657
_cell_length_c 8.22815657
_cell_angle_alpha 112.62885406
_cell_angle_beta 110.23414176
_cell_angle_gamma 105.62752093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6Ni2Sn
_chemical_formula_sum 'Lu12 Ni4 Sn2'
_cell_volume 427.19497253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.67418800 0.86590700 0.19171900 1
Lu Lu1 1 0.32581200 0.51753100 0.19171900 1
Lu Lu2 1 0.81705100 0.79155400 0.60860500 1
Lu Lu3 1 0.18294900 0.79155400 0.97450300 1
Lu Lu4 1 0.81705100 0.20844600 0.02549700 1
Lu Lu5 1 0.18294900 0.20844600 0.39139500 1
Lu Lu6 1 0.67418800 0.48246900 0.80828100 1
Lu Lu7 1 0.32581200 0.13409300 0.80828100 1
Lu Lu8 1 0.55910700 0.26567600 0.29343000 1
Lu Lu9 1 0.44089300 0.73432400 0.70657000 1
Lu Lu10 1 0.02775400 0.73432400 0.29343000 1
Lu Lu11 1 0.97224600 0.26567600 0.70657000 1
Ni Ni12 1 0.34903300 0.50000000 0.84903300 1
Ni Ni13 1 0.65096700 0.50000000 0.15096700 1
Ni Ni14 1 0.87547600 0.87547600 0.00000000 1
Ni Ni15 1 0.12452400 0.12452400 0.00000000 1
Sn Sn16 1 0.00000000 0.50000000 0.50000000 1
Sn Sn17 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Lu6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12724600
_cell_length_b 9.41139000
_cell_length_c 9.94632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6Ni2Sn
_chemical_formula_sum 'Lu24 Ni8 Sn4'
_cell_volume 854.38994402
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.19171900 0.00000000 0.67418800 1.0
Lu Lu1 1 0.19171900 0.00000000 0.32581200 1.0
Lu Lu2 1 0.29155400 0.31705100 0.50000000 1.0
Lu Lu3 1 0.79155400 0.18294900 0.00000000 1.0
Lu Lu4 1 0.70844600 0.31705100 0.50000000 1.0
Lu Lu5 1 0.20844600 0.18294900 0.00000000 1.0
Lu Lu6 1 0.30828100 0.50000000 0.17418800 1.0
Lu Lu7 1 0.30828100 0.50000000 0.82581200 1.0
Lu Lu8 1 0.00000000 0.29343050 0.26567650 1.0
Lu Lu9 1 0.50000000 0.20656950 0.23432350 1.0
Lu Lu10 1 0.50000000 0.79343050 0.23432350 1.0
Lu Lu11 1 0.00000000 0.70656950 0.26567650 1.0
Lu Lu12 1 0.69171900 0.50000000 0.17418800 1.0
Lu Lu13 1 0.69171900 0.50000000 0.82581200 1.0
Lu Lu14 1 0.79155400 0.81705100 0.00000000 1.0
Lu Lu15 1 0.29155400 0.68294900 0.50000000 1.0
Lu Lu16 1 0.20844600 0.81705100 0.00000000 1.0
Lu Lu17 1 0.70844600 0.68294900 0.50000000 1.0
Lu Lu18 1 0.80828100 0.00000000 0.67418800 1.0
Lu Lu19 1 0.80828100 0.00000000 0.32581200 1.0
Lu Lu20 1 0.50000000 0.79343050 0.76567650 1.0
Lu Lu21 1 0.00000000 0.70656950 0.73432350 1.0
Lu Lu22 1 0.00000000 0.29343050 0.73432350 1.0
Lu Lu23 1 0.50000000 0.20656950 0.76567650 1.0
Ni Ni24 1 0.50000000 0.34903300 0.00000000 1.0
Ni Ni25 1 0.00000000 0.15096700 0.50000000 1.0
Ni Ni26 1 0.00000000 0.00000000 0.87547600 1.0
Ni Ni27 1 0.00000000 0.00000000 0.12452400 1.0
Ni Ni28 1 0.00000000 0.84903300 0.50000000 1.0
Ni Ni29 1 0.50000000 0.65096700 0.00000000 1.0
Ni Ni30 1 0.50000000 0.50000000 0.37547600 1.0
Ni Ni31 1 0.50000000 0.50000000 0.62452400 1.0
Sn Sn32 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn33 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn34 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn35 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
-0.6888886697200853,
3.4803399194692197,
0.9881260195536936
],
[
-2.1489718436687193,
5.82313078568788,
3.082435649361079
],
[
1.3811654596527714,
5.323114914112467,
3.2363786568629673
],
[
4.206034553828044,
5.323114914112467,
-3.0223729245786948
],
[
-0.6767743811292677,
1.4017767725096297,
6.188240100730815
],
[
2.148094713046006,
1.4017767725096297,
-0.07051148071084676
],
[
5.678232016367495,
0.901760900934217,
0.08343152679104189
],
[
4.218148842418861,
3.2445517671528767,
2.1777411565984273
],
[
-0.812241560626863,
4.9382426379953985,
-2.2343118158642508
],
[
4.341501733325639,
1.7866490486266986,
5.400178992016372
],
[
1.151910961996698,
1.7866423237350124,
3.1765014481312726
],
[
2.3773492107020786,
4.938249362887085,
-0.010634271979151297
],
[
4.459295087380491,
3.3624458433110487,
-0.6525136812543217
],
[
-0.9300349146817144,
3.3624458433110487,
3.8183808574064417
],
[
-0.5218941521596775,
0.8374104123849306,
0.748592935053318
],
[
4.051154324858454,
5.887481274237167,
2.417274241098802
],
[
1.7646300863493887,
3.3624458433110482,
-2.5311446969239384
],
[
3.860186574093427,
2.2011211864964366e-16,
2.6911939783195526
]
] |
[
[
7.720373148186854,
0,
-2.845768613360893
],
[
-4.191112975488077,
6.724891686622097,
-2.216520780486984
],
[
0,
0,
8.228156569999998
]
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
28,
28,
28,
28,
50,
50
] |
[
1,
1,
1
] | -0.44555
| 0
| 0
| 71
| 71
|
[
"Lu",
"Ni",
"Sn"
] |
mp-1206554
|
mp-1206554
|
Tb2MgNi2
|
# generated using pymatgen
data_Tb2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28493700
_cell_length_b 7.28493700
_cell_length_c 3.76541200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgNi2
_chemical_formula_sum 'Tb4 Mg2 Ni4'
_cell_volume 199.83157118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67423100 0.17423100 0.50000000 1
Tb Tb1 1 0.32576900 0.82576900 0.50000000 1
Tb Tb2 1 0.17423100 0.32576900 0.50000000 1
Tb Tb3 1 0.82576900 0.67423100 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.11910100 0.61910100 0.00000000 1
Ni Ni7 1 0.88089900 0.38089900 0.00000000 1
Ni Ni8 1 0.61910100 0.88089900 0.00000000 1
Ni Ni9 1 0.38089900 0.11910100 0.00000000 1
|
# generated using pymatgen
data_Tb2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28493700
_cell_length_b 7.28493700
_cell_length_c 3.76541200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgNi2
_chemical_formula_sum 'Tb4 Mg2 Ni4'
_cell_volume 199.83157118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17423100 0.67423100 0.50000000 1.0
Tb Tb1 1 0.82576900 0.32576900 0.50000000 1.0
Tb Tb2 1 0.32576900 0.17423100 0.50000000 1.0
Tb Tb3 1 0.67423100 0.82576900 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.61910100 0.11910100 0.00000000 1.0
Ni Ni7 1 0.38089900 0.88089900 0.00000000 1.0
Ni Ni8 1 0.88089900 0.61910100 0.00000000 1.0
Ni Ni9 1 0.11910100 0.38089900 0.00000000 1.0
|
[
[
1.8827059999999998,
4.9117303584470005,
1.2692618584470003
],
[
1.8827059999999995,
2.3732066415529993,
6.015675141553
],
[
1.882706,
1.2692618584470001,
2.3732066415529998
],
[
1.8827059999999995,
6.015675141553,
4.9117303584470005
],
[
0,
0,
0
],
[
-2.230368694760029e-16,
3.6424684999999997,
3.6424685
],
[
-5.3127828382922864e-17,
0.867643281637,
4.510111781637001
],
[
-3.9294591056908317e-16,
6.417293718363,
2.7748252183630004
],
[
-2.761646978589258e-16,
4.510111781637001,
6.417293718363
],
[
-1.6990904109308014e-16,
2.774825218363,
0.8676432816370001
]
] |
[
[
3.765412,
0,
2.3056498766355165e-16
],
[
-4.460737389520061e-16,
7.284937,
4.460737389520061e-16
],
[
0,
0,
7.284937
]
] |
[
65,
65,
65,
65,
12,
12,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.370171
| 0
| 0
| 127
| 127
|
[
"Mg",
"Ni",
"Tb"
] |
mp-1218489
|
mp-1218489
|
Sr3Y(CoO4)2
|
# generated using pymatgen
data_Sr3Y(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77702884
_cell_length_b 6.77702884
_cell_length_c 5.37312700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.93861143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Y(CoO4)2
_chemical_formula_sum 'Sr3 Y1 Co2 O8'
_cell_volume 180.66194745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64499600 0.35500400 0.00000000 1
Sr Sr1 1 0.35710700 0.64289300 0.00000000 1
Sr Sr2 1 0.85512800 0.14487200 0.50000000 1
Y Y3 1 0.13512700 0.86487300 0.50000000 1
Co Co4 1 0.50214800 0.49785200 0.50000000 1
Co Co5 1 0.00020800 0.99979200 0.00000000 1
O O6 1 0.84688200 0.15311800 0.00000000 1
O O7 1 0.31589400 0.68410600 0.50000000 1
O O8 1 0.66267800 0.33732200 0.50000000 1
O O9 1 0.15779400 0.84220600 0.00000000 1
O O10 1 0.76488500 0.75386500 0.74374200 1
O O11 1 0.24613500 0.23511500 0.25625800 1
O O12 1 0.24613500 0.23511500 0.74374200 1
O O13 1 0.76488500 0.75386500 0.25625800 1
|
# generated using pymatgen
data_Sr3Y(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41132600
_cell_length_b 12.42698799
_cell_length_c 5.37312700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Y(CoO4)2
_chemical_formula_sum 'Sr6 Y2 Co4 O16'
_cell_volume 361.32389444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.35500400 0.00000000 1.0
Sr Sr1 1 0.50000000 0.14289300 0.00000000 1.0
Sr Sr2 1 0.00000000 0.14487200 0.50000000 1.0
Sr Sr3 1 0.50000000 0.85500400 0.00000000 1.0
Sr Sr4 1 0.00000000 0.64289300 0.00000000 1.0
Sr Sr5 1 0.50000000 0.64487200 0.50000000 1.0
Y Y6 1 0.50000000 0.36487300 0.50000000 1.0
Y Y7 1 0.00000000 0.86487300 0.50000000 1.0
Co Co8 1 0.00000000 0.49785200 0.50000000 1.0
Co Co9 1 0.50000000 0.49979200 0.00000000 1.0
Co Co10 1 0.50000000 0.99785200 0.50000000 1.0
Co Co11 1 0.00000000 0.99979200 0.00000000 1.0
O O12 1 0.00000000 0.15311800 0.00000000 1.0
O O13 1 0.50000000 0.18410600 0.50000000 1.0
O O14 1 0.00000000 0.33732200 0.50000000 1.0
O O15 1 0.50000000 0.34220600 0.00000000 1.0
O O16 1 0.74062500 0.49449000 0.25625800 1.0
O O17 1 0.25937500 0.49449000 0.74374200 1.0
O O18 1 0.25937500 0.49449000 0.25625800 1.0
O O19 1 0.74062500 0.49449000 0.74374200 1.0
O O20 1 0.50000000 0.65311800 0.00000000 1.0
O O21 1 0.00000000 0.68410600 0.50000000 1.0
O O22 1 0.50000000 0.83732200 0.50000000 1.0
O O23 1 0.00000000 0.84220600 0.00000000 1.0
O O24 1 0.24062500 0.99449000 0.25625800 1.0
O O25 1 0.75937500 0.99449000 0.74374200 1.0
O O26 1 0.75937500 0.99449000 0.25625800 1.0
O O27 1 0.24062500 0.99449000 0.74374200 1.0
|
[
[
6.743260513505362e-16,
1.7613006436048346,
4.044787167043444
],
[
1.221167925237181e-15,
3.1896199892650308,
0.5478614603404511
],
[
2.6865635000000005,
0.7187613290000097,
1.6506191661612772
],
[
2.686563500000002,
4.290941430340064,
3.077021287667196
],
[
2.686563500000001,
2.4700201913779956,
5.672345609308383
],
[
1.8990935074868316e-15,
4.960322399384133,
4.614239571940991
],
[
2.9084589562565883e-16,
0.7596726570615685,
1.744571107489939
],
[
2.6865635000000014,
3.394092286548684,
1.0174274751328514
],
[
2.6865635000000005,
1.6735739757920194,
3.8433248548225625
],
[
1.5997606967913872e-15,
4.178482411037209,
2.8187616885771187
],
[
1.3769067787660003,
1.1664888306079668,
6.194398976998886
],
[
3.9962202212340014,
3.740191405424048,
5.073681417764627
],
[
1.3769067787660012,
3.740191405424048,
5.073681417764627
],
[
3.9962202212340006,
1.1664888306079668,
6.194398976998886
]
] |
[
[
5.373127,
0,
3.2900913909811106e-16
],
[
1.8994886011158638e-15,
4.9613543610912405,
-2.160419391294958
],
[
0,
0,
6.77702884
]
] |
[
38,
38,
38,
39,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.530429
| 0
| 0.055148
| 38
| 38
|
[
"Co",
"O",
"Sr",
"Y"
] |
mp-1185761
|
mp-1185761
|
Mg2CdPd
|
# generated using pymatgen
data_Mg2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69538985
_cell_length_b 4.69538985
_cell_length_c 4.69538985
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CdPd
_chemical_formula_sum 'Mg2 Cd1 Pd1'
_cell_volume 73.19812749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Mg2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64028401
_cell_length_b 6.64028401
_cell_length_c 6.64028401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CdPd
_chemical_formula_sum 'Mg8 Cd4 Pd4'
_cell_volume 292.79251081
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.7108845938477355,
1.9168848793238749,
4.695389849999999
],
[
0,
0,
0
],
[
4.066326890771604,
2.8753273189858115,
7.043084775
],
[
1.3554422969238682,
0.958442439661937,
2.347694925
]
] |
[
[
4.066326890771604,
0,
2.3476949250000003
],
[
1.3554422969238682,
3.833769758647748,
2.3476949250000003
],
[
0,
0,
4.695389849999999
]
] |
[
12,
12,
48,
46
] |
[
1,
1,
1
] | -0.409126
| 0
| 0.011253
| 225
| 225
|
[
"Cd",
"Mg",
"Pd"
] |
mp-867797
|
mp-867797
|
RbTl3
|
# generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33743927
_cell_length_b 8.33743927
_cell_length_c 5.39034100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999421
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTl3
_chemical_formula_sum 'Rb2 Tl6'
_cell_volume 324.49817917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Tl Tl2 1 0.13544100 0.27088100 0.25000000 1
Tl Tl3 1 0.72911900 0.86455900 0.25000000 1
Tl Tl4 1 0.13544100 0.86455900 0.25000000 1
Tl Tl5 1 0.86455900 0.72911900 0.75000000 1
Tl Tl6 1 0.27088100 0.13544100 0.75000000 1
Tl Tl7 1 0.86455900 0.13544100 0.75000000 1
|
# generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33743927
_cell_length_b 8.33743927
_cell_length_c 5.39034100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTl3
_chemical_formula_sum 'Rb2 Tl6'
_cell_volume 324.49816021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl2 1 0.13544050 0.27088100 0.25000000 1.0
Tl Tl3 1 0.72911900 0.86455950 0.25000000 1.0
Tl Tl4 1 0.13544050 0.86455950 0.25000000 1.0
Tl Tl5 1 0.86455950 0.72911900 0.75000000 1.0
Tl Tl6 1 0.27088100 0.13544050 0.75000000 1.0
Tl Tl7 1 0.86455950 0.13544050 0.75000000 1.0
|
[
[
1.3475852500000025,
4.813623087732061,
-4.864385651381446e-7
],
[
4.042755750000001,
2.406811543866031,
4.168719391780718
],
[
4.042755750000003,
6.242491744659816,
-2.4748819350194244
],
[
4.042755750000001,
1.9558785534419232,
-0.00000436637008170952
],
[
4.042755750000003,
6.242491744659815,
2.474872335915636
],
[
1.3475852500000005,
0.9779428869382768,
6.643600840361578
],
[
1.347585250000002,
5.26455607815617,
4.168723271712235
],
[
1.3475852500000012,
0.9779428869382776,
1.693846569426517
]
] |
[
[
5.390341,
0,
3.3006319259813716e-16
],
[
2.7643930023184596e-15,
7.220434631598093,
-4.168720364657848
],
[
0,
0,
8.33743927
]
] |
[
37,
37,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.070146
| 0
| 0.012738
| 194
| 194
|
[
"Rb",
"Tl"
] |
mp-867897
|
mp-867897
|
ScTaRu2
|
# generated using pymatgen
data_ScTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50407503
_cell_length_b 4.50407503
_cell_length_c 4.50407503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTaRu2
_chemical_formula_sum 'Sc1 Ta1 Ru2'
_cell_volume 64.61031420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36972399
_cell_length_b 6.36972399
_cell_length_c 6.36972399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTaRu2
_chemical_formula_sum 'Sc4 Ta4 Ru8'
_cell_volume 258.44125598
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6004289310207716,
1.8387809311184717,
4.504075029999999
],
[
0,
0,
0
],
[
3.9006433965311573,
2.7581713966777084,
6.756112545
],
[
1.300214465510386,
0.9193904655592365,
2.252037514999999
]
] |
[
[
3.9006433965311578,
0,
2.2520375149999996
],
[
1.3002144655103858,
3.6775618622369444,
2.252037515
],
[
0,
0,
4.50407503
]
] |
[
21,
73,
44,
44
] |
[
1,
1,
1
] | -0.624805
| 0
| 0
| 225
| 225
|
[
"Sc",
"Ta",
"Ru"
] |
mp-556489
|
mp-556489
|
Ta2SnO6
|
# generated using pymatgen
data_Ta2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05726002
_cell_length_b 9.05726002
_cell_length_c 5.62191553
_cell_angle_alpha 88.62123050
_cell_angle_beta 88.62123050
_cell_angle_gamma 31.54040145
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2SnO6
_chemical_formula_sum 'Ta4 Sn2 O12'
_cell_volume 241.17186285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92536300 0.41388100 0.83673200 1
Ta Ta1 1 0.41388100 0.92536300 0.33673200 1
Ta Ta2 1 0.58477700 0.07342700 0.66522600 1
Ta Ta3 1 0.07342700 0.58477700 0.16522600 1
Sn Sn4 1 0.76858300 0.22922600 0.26332300 1
Sn Sn5 1 0.22922600 0.76858300 0.76332300 1
O O6 1 0.32055800 0.39168000 0.42474100 1
O O7 1 0.68617000 0.60205300 0.57079900 1
O O8 1 0.27942400 0.15829700 0.64733600 1
O O9 1 0.39168000 0.32055800 0.92474100 1
O O10 1 0.15699700 0.98927400 0.40558500 1
O O11 1 0.84438900 0.00908500 0.60042100 1
O O12 1 0.98927400 0.15699700 0.90558500 1
O O13 1 0.72194000 0.84022300 0.35356200 1
O O14 1 0.00908500 0.84438900 0.10042100 1
O O15 1 0.15829700 0.27942400 0.14733600 1
O O16 1 0.84022300 0.72194000 0.85356200 1
O O17 1 0.60205300 0.68617000 0.07079900 1
|
# generated using pymatgen
data_Ta2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.43268000
_cell_length_b 4.92316000
_cell_length_c 5.62191553
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.43270800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2SnO6
_chemical_formula_sum 'Ta8 Sn4 O24'
_cell_volume 482.34372595
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.83037800 0.24425900 0.83673200 1.0
Ta Ta1 1 0.83037800 0.75574100 0.33673200 1.0
Ta Ta2 1 0.67089800 0.74432500 0.66522600 1.0
Ta Ta3 1 0.67089800 0.25567500 0.16522600 1.0
Ta Ta4 1 0.33037800 0.74425900 0.83673200 1.0
Ta Ta5 1 0.33037800 0.25574100 0.33673200 1.0
Ta Ta6 1 0.17089800 0.24432500 0.66522600 1.0
Ta Ta7 1 0.17089800 0.75567500 0.16522600 1.0
Sn Sn8 1 0.50109550 0.73032150 0.26332300 1.0
Sn Sn9 1 0.50109550 0.26967850 0.76332300 1.0
Sn Sn10 1 0.00109550 0.23032150 0.26332300 1.0
Sn Sn11 1 0.00109550 0.76967850 0.76332300 1.0
O O12 1 0.64388100 0.03556100 0.42474100 1.0
O O13 1 0.85588850 0.45794150 0.57079900 1.0
O O14 1 0.78113950 0.93943650 0.64733600 1.0
O O15 1 0.64388100 0.96443900 0.92474100 1.0
O O16 1 0.92686450 0.91613850 0.40558500 1.0
O O17 1 0.57326300 0.58234800 0.60042100 1.0
O O18 1 0.92686450 0.08386150 0.90558500 1.0
O O19 1 0.71891850 0.55914150 0.35356200 1.0
O O20 1 0.57326300 0.41765200 0.10042100 1.0
O O21 1 0.78113950 0.06056350 0.14733600 1.0
O O22 1 0.71891850 0.44085850 0.85356200 1.0
O O23 1 0.85588850 0.54205850 0.07079900 1.0
O O24 1 0.14388100 0.53556100 0.42474100 1.0
O O25 1 0.35588850 0.95794150 0.57079900 1.0
O O26 1 0.28113950 0.43943650 0.64733600 1.0
O O27 1 0.14388100 0.46443900 0.92474100 1.0
O O28 1 0.42686450 0.41613850 0.40558500 1.0
O O29 1 0.07326300 0.08234800 0.60042100 1.0
O O30 1 0.42686450 0.58386150 0.90558500 1.0
O O31 1 0.21891850 0.05914150 0.35356200 1.0
O O32 1 0.07326300 0.91765200 0.10042100 1.0
O O33 1 0.28113950 0.56056350 0.14733600 1.0
O O34 1 0.21891850 0.94085850 0.85356200 1.0
O O35 1 0.35588850 0.04205850 0.07079900 1.0
|
[
[
2.744978499507007,
4.702566046876482,
5.087215401330318
],
[
0.34075489834078915,
1.892487044952041,
5.8392226754804675
],
[
4.3645503217963135,
3.738675228268376,
1.765979243204464
],
[
1.9609521167869912,
0.9285962263439355,
2.5178098993392406
],
[
3.6417517601943086,
1.4799168660474988,
-1.0470834413626506
],
[
1.0672581483616925,
4.289995867971939,
-0.39305208933002284
],
[
2.865902566105034,
2.3871115307127777,
1.734937779265732
],
[
1.8636071431613466,
3.2079805684389373,
5.837076454509911
],
[
3.9631324618593164,
3.6381306015795194,
3.8789284957051704
],
[
3.1837666850706805,
5.197190532637218,
1.5721389085207158
],
[
0.035323834500897884,
2.2794517839910484,
7.663229248514642
],
[
4.671868755323737,
3.374460888828949,
-0.07995612617568748
],
[
3.959425921661603,
5.089530785915489,
6.481993366474698
],
[
0.7434924722876973,
1.987074304156818,
3.7039920629322607
],
[
0.7334251972014979,
0.5643818869045085,
1.1053299280804143
],
[
3.4083521699727872,
0.8280515996550787,
4.108634819925237
],
[
1.2847983197029336,
4.797153306081259,
3.4780910541343117
],
[
1.484174667689214,
0.39790156651449704,
6.017262833662253
]
] |
[
[
4.737849673450294,
0,
-1.3380152679742348
],
[
-0.03820245101897138,
5.620158003848881,
-0.13527309771230508
],
[
0,
0,
9.05726002
]
] |
[
73,
73,
73,
73,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.985388
| 2.3734
| 0
| 9
| 9
|
[
"O",
"Sn",
"Ta"
] |
mp-1518051
|
mp-1518051
|
BaSrCeSbO6
|
# generated using pymatgen
data_BaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06614709
_cell_length_b 6.15107729
_cell_length_c 8.63198745
_cell_angle_alpha 89.97090730
_cell_angle_beta 89.93292028
_cell_angle_gamma 90.13331498
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCeSbO6
_chemical_formula_sum 'Ba2 Sr2 Ce2 Sb2 O12'
_cell_volume 322.08714485
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50606607 0.52593251 0.25223878 1
Ba Ba1 1 0.49393393 0.47406749 0.74776122 1
Sr Sr2 1 0.99088536 0.03536382 0.25435696 1
Sr Sr3 1 0.00911464 0.96463618 0.74564304 1
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1
Ce Ce5 1 0.50000000 -0.00000000 0.50000000 1
Sb Sb6 1 0.50000000 -0.00000000 0.00000000 1
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.23486847 0.19933265 0.95706559 1
O O9 1 0.28576807 0.71967701 0.53413980 1
O O10 1 0.76513153 0.80066735 0.04293441 1
O O11 1 0.71423193 0.28032299 0.46586020 1
O O12 1 0.29562448 0.73808462 0.96582446 1
O O13 1 0.20952756 0.20566989 0.54353772 1
O O14 1 0.70437552 0.26191538 0.03417554 1
O O15 1 0.79047244 0.79433011 0.45646228 1
O O16 1 0.41926919 0.99457866 0.22813264 1
O O17 1 0.06146777 0.46490758 0.24317976 1
O O18 1 0.58073081 0.00542134 0.77186736 1
O O19 1 0.93853223 0.53509242 0.75682024 1
|
# generated using pymatgen
data_BaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06614709
_cell_length_b 6.15107729
_cell_length_c 8.63198745
_cell_angle_alpha 90.02909270
_cell_angle_beta 90.06707972
_cell_angle_gamma 90.13331498
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCeSbO6
_chemical_formula_sum 'Ba2 Sr2 Ce2 Sb2 O12'
_cell_volume 322.08714458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49393393 0.47406749 0.25223878 1.0
Ba Ba1 1 0.50606607 0.52593251 0.74776122 1.0
Sr Sr2 1 0.00911464 0.96463618 0.25435696 1.0
Sr Sr3 1 0.99088536 0.03536382 0.74564304 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.76513153 0.80066735 0.95706559 1.0
O O9 1 0.71423193 0.28032299 0.53413980 1.0
O O10 1 0.23486847 0.19933265 0.04293441 1.0
O O11 1 0.28576807 0.71967701 0.46586020 1.0
O O12 1 0.70437552 0.26191538 0.96582446 1.0
O O13 1 0.79047244 0.79433011 0.54353772 1.0
O O14 1 0.29562448 0.73808462 0.03417554 1.0
O O15 1 0.20952756 0.20566989 0.45646228 1.0
O O16 1 0.58073081 0.00542134 0.22813264 1.0
O O17 1 0.93853223 0.53509242 0.24317976 1.0
O O18 1 0.41926919 0.99457866 0.77186736 1.0
O O19 1 0.06146777 0.46490758 0.75682024 1.0
|
[
[
3.003803010615229,
3.235042339641482,
6.456530750995752
],
[
3.0766558120120053,
2.9160174981340576,
2.179435419926967
],
[
0.05579697357682805,
0.2175249729123234,
6.43633564421995
],
[
6.024661849050408,
5.9335348648632165,
2.1996305267027676
],
[
0.007157945005467423,
3.07552991888777,
8.630425804097754
],
[
3.0330714663081504,
0,
4.319544731363605
],
[
3.0330714663081504,
0,
0.0035510063636047997
],
[
0.007157945005467423,
3.07552991888777,
4.314432079097755
],
[
4.644250847524385,
1.2261070577723685,
0.37542068812509116
],
[
4.342935791336959,
4.426776352381385,
4.024124122804316
],
[
1.4362079751028503,
4.924952780003172,
8.260545482797628
],
[
1.737523031290277,
1.7242834853941544,
4.611842048118403
],
[
4.2834089207946136,
4.540002662961821,
0.2977000626400809
],
[
4.798063152857764,
1.2650878002187131,
3.945148250605907
],
[
1.797049901832621,
1.6110571748137186,
8.338266108282637
],
[
1.2823956697694705,
4.885972037556827,
4.690817920316812
],
[
3.537034377537822,
6.117712851034614,
6.663767362810635
],
[
5.699926219827646,
2.8596743436154193,
6.5380762393938845
],
[
2.543424445089412,
0.033346986740926045,
1.9721988081120836
],
[
0.38053260279958945,
3.291385494160121,
2.0978899315288335
]
] |
[
[
6.066142932616301,
0,
0.0071020127272095985
],
[
0.014315890010934846,
6.1510598377755406,
-0.003123291804491204
],
[
0,
0,
8.63198745
]
] |
[
56,
56,
38,
38,
58,
58,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.010705
| 0.1107
| 0.06691
| 2
| 2
|
[
"Ba",
"Ce",
"O",
"Sb",
"Sr"
] |
mp-1018081
|
mp-1018081
|
CrFe3
|
# generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56403000
_cell_length_b 3.56403000
_cell_length_c 3.56403000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFe3
_chemical_formula_sum 'Cr1 Fe3'
_cell_volume 45.27141334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56403000
_cell_length_b 3.56403000
_cell_length_c 3.56403000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFe3
_chemical_formula_sum 'Cr1 Fe3'
_cell_volume 45.27141334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.0911694828912852e-16,
1.782015,
1.782015
],
[
1.782015,
1.782015,
2.1823389657825704e-16
],
[
1.782015,
0,
1.782015
]
] |
[
[
3.56403,
0,
2.1823389657825704e-16
],
[
-2.1823389657825704e-16,
3.56403,
2.1823389657825704e-16
],
[
0,
0,
3.56403
]
] |
[
24,
26,
26,
26
] |
[
1,
1,
1
] | 0.049993
| 0
| 0.049993
| 221
| 221
|
[
"Cr",
"Fe"
] |
mp-8468
|
mp-8468
|
Sr(SbPd)2
|
# generated using pymatgen
data_Sr(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71502600
_cell_length_b 4.71502600
_cell_length_c 10.79668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SbPd)2
_chemical_formula_sum 'Sr2 Sb4 Pd4'
_cell_volume 240.02615840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75907100 1
Sr Sr1 1 0.00000000 0.50000000 0.24092900 1
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.50000000 0.00000000 0.12573000 1
Sb Sb5 1 0.00000000 0.50000000 0.87427000 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1
Pd Pd8 1 0.50000000 0.00000000 0.37151100 1
Pd Pd9 1 0.00000000 0.50000000 0.62848900 1
|
# generated using pymatgen
data_Sr(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71502600
_cell_length_b 4.71502600
_cell_length_c 10.79668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SbPd)2
_chemical_formula_sum 'Sr2 Sb4 Pd4'
_cell_volume 240.02615840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75907100 1.0
Sr Sr1 1 0.00000000 0.50000000 0.24092900 1.0
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.00000000 0.12573000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.87427000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.37151100 1.0
Pd Pd9 1 0.00000000 0.50000000 0.62848900 1.0
|
[
[
2.357513,
0,
8.195449720564001
],
[
-1.443560374699137e-16,
2.357513,
2.6012342794360004
],
[
0,
0,
5.398342
],
[
2.357513,
2.357513,
5.398342
],
[
2.357513,
0,
1.3574670793200003
],
[
-1.443560374699137e-16,
2.357513,
9.439216920680002
],
[
0,
0,
0
],
[
2.357513,
2.357513,
2.887120749398274e-16
],
[
2.357513,
0,
4.011086869524
],
[
-1.443560374699137e-16,
2.357513,
6.785597130476
]
] |
[
[
4.715026,
0,
2.887120749398274e-16
],
[
-2.887120749398274e-16,
4.715026,
2.887120749398274e-16
],
[
0,
0,
10.796684
]
] |
[
38,
38,
51,
51,
51,
51,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.856143
| 0
| 0
| 129
| 129
|
[
"Sr",
"Sb",
"Pd"
] |
mp-573316
|
mp-573316
|
CsPt2Se3
|
# generated using pymatgen
data_CsPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49486697
_cell_length_b 8.49486697
_cell_length_c 8.49486734
_cell_angle_alpha 52.90085417
_cell_angle_beta 52.90085417
_cell_angle_gamma 52.90085393
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPt2Se3
_chemical_formula_sum 'Cs2 Pt4 Se6'
_cell_volume 361.31588562
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19958800 0.19958800 0.19958800 1
Cs Cs1 1 0.80041200 0.80041200 0.80041200 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1
Se Se6 1 0.22711300 0.22711300 0.71371000 1
Se Se7 1 0.77288700 0.77288700 0.28629000 1
Se Se8 1 0.22711300 0.71371000 0.22711300 1
Se Se9 1 0.71371000 0.22711300 0.22711300 1
Se Se10 1 0.28629000 0.77288700 0.77288700 1
Se Se11 1 0.77288700 0.28629000 0.77288700 1
|
# generated using pymatgen
data_CsPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56762410
_cell_length_b 7.56762410
_cell_length_c 21.85539058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPt2Se3
_chemical_formula_sum 'Cs6 Pt12 Se18'
_cell_volume 1083.94764627
_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
Cs Cs0 1 0.33333333 0.66666667 0.86625467 1.0
Cs Cs1 1 0.00000000 0.00000000 0.80041200 1.0
Cs Cs2 1 0.00000000 0.00000000 0.19958800 1.0
Cs Cs3 1 0.66666667 0.33333333 0.13374533 1.0
Cs Cs4 1 0.66666667 0.33333333 0.53292133 1.0
Cs Cs5 1 0.33333333 0.66666667 0.46707867 1.0
Pt Pt6 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt10 1 0.66666667 0.83333333 0.33333333 1.0
Pt Pt11 1 0.16666667 0.83333333 0.33333333 1.0
Pt Pt12 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt13 1 0.16666667 0.33333333 0.33333333 1.0
Pt Pt14 1 0.33333333 0.16666667 0.66666667 1.0
Pt Pt15 1 0.83333333 0.16666667 0.66666667 1.0
Pt Pt16 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt17 1 0.83333333 0.66666667 0.66666667 1.0
Se Se18 1 0.50446767 0.00893533 0.72264533 1.0
Se Se19 1 0.82886567 0.65773133 0.94402133 1.0
Se Se20 1 0.50446767 0.49553233 0.72264533 1.0
Se Se21 1 0.99106467 0.49553233 0.72264533 1.0
Se Se22 1 0.34226867 0.17113433 0.94402133 1.0
Se Se23 1 0.82886567 0.17113433 0.94402133 1.0
Se Se24 1 0.17113433 0.34226867 0.05597867 1.0
Se Se25 1 0.49553233 0.99106467 0.27735467 1.0
Se Se26 1 0.17113433 0.82886567 0.05597867 1.0
Se Se27 1 0.65773133 0.82886567 0.05597867 1.0
Se Se28 1 0.00893533 0.50446767 0.27735467 1.0
Se Se29 1 0.49553233 0.50446767 0.27735467 1.0
Se Se30 1 0.83780100 0.67560200 0.38931200 1.0
Se Se31 1 0.16219900 0.32439800 0.61068800 1.0
Se Se32 1 0.83780100 0.16219900 0.38931200 1.0
Se Se33 1 0.32439800 0.16219900 0.38931200 1.0
Se Se34 1 0.67560200 0.83780100 0.61068800 1.0
Se Se35 1 0.16219900 0.83780100 0.61068800 1.0
|
[
[
1.8610942467667875,
1.2529305759959708,
4.753987750389951
],
[
7.4635858280212135,
5.024654128475095,
10.482473063955753
],
[
5.9369571929970615,
6.277584704471064,
5.05619510575928
],
[
1.2746171556030617,
3.138792352235532,
1.6853983685864267
],
[
0,
0,
0
],
[
4.662340037394,
3.1387923522355314,
3.3707967371728533
],
[
2.1177560658253274,
1.4257210949865369,
8.599376817128837
],
[
7.206924008962672,
4.851863609484527,
6.637083997216869
],
[
5.4146676480469775,
1.4257210949865367,
10.239596397046935
],
[
3.3582058339552936,
4.480374979428044,
10.239596397046936
],
[
5.9664742408327065,
1.7972097250430215,
4.99686441729877
],
[
3.9100124267410226,
4.851863609484527,
4.99686441729877
]
] |
[
[
6.775445763581877,
0,
3.3707967371728533
],
[
2.5492343112061233,
6.277584704471064,
3.3707967371728533
],
[
0,
0,
8.49486734
]
] |
[
55,
55,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.89785
| 1.1204
| 0
| 166
| 166
|
[
"Cs",
"Pt",
"Se"
] |
mp-1182123
|
mp-1182123
|
BaSb2
|
# generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30861276
_cell_length_b 5.30861276
_cell_length_c 4.93656827
_cell_angle_alpha 85.49862423
_cell_angle_beta 85.49862423
_cell_angle_gamma 54.41997762
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb2
_chemical_formula_sum 'Ba1 Sb2'
_cell_volume 112.70475642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.65863800 0.65863800 0.45110100 1
Sb Sb2 1 0.34136200 0.34136200 0.54889900 1
|
# generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44228799
_cell_length_b 4.85475800
_cell_length_c 4.93656827
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.06287884
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb2
_chemical_formula_sum 'Ba2 Sb4'
_cell_volume 225.40951253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb2 1 0.84136200 0.50000000 0.45110100 1.0
Sb Sb3 1 0.65863800 0.00000000 0.54889900 1.0
Sb Sb4 1 0.34136200 0.00000000 0.45110100 1.0
Sb Sb5 1 0.15863800 0.50000000 0.54889900 1.0
|
[
[
0,
0,
0
],
[
1.3839756005574173,
2.2182025565175367,
2.6917708784078993
],
[
2.73433782289372,
2.6991054443903235,
0.009552473859707668
]
] |
[
[
4.3175143119111175,
0,
-2.2198525553098576
],
[
-0.1992008884599808,
4.917308000907861,
-0.38743685242253767
],
[
0,
0,
5.308612760000001
]
] |
[
56,
51,
51
] |
[
1,
1,
1
] | -0.780208
| 0
| 0.069074
| 12
| 12
|
[
"Ba",
"Sb"
] |
mp-865531
|
mp-865531
|
TiMn2Al
|
# generated using pymatgen
data_TiMn2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21464916
_cell_length_b 4.21464916
_cell_length_c 4.21464916
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2Al
_chemical_formula_sum 'Ti1 Mn2 Al1'
_cell_volume 52.93821422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1
Mn Mn2 1 0.75000000 0.75000000 0.75000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TiMn2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96041400
_cell_length_b 5.96041400
_cell_length_c 5.96041400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2Al
_chemical_formula_sum 'Ti4 Mn8 Al4'
_cell_volume 211.75285718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn9 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.25000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.649993240598745,
2.580934971712434,
6.32197374
],
[
1.216664413532915,
0.8603116572374784,
2.107324580000001
],
[
2.4333288270658304,
1.7206233144749556,
4.2146491600000004
]
] |
[
[
3.6499932405987447,
0,
2.1073245800000002
],
[
1.216664413532915,
3.441246628949912,
2.1073245800000002
],
[
0,
0,
4.21464916
]
] |
[
22,
25,
25,
13
] |
[
1,
1,
1
] | -0.33562
| 0
| 0
| 225
| 225
|
[
"Ti",
"Mn",
"Al"
] |
mp-558990
|
mp-558990
|
K2Sr(PO3)4
|
# generated using pymatgen
data_K2Sr(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42547063
_cell_length_b 7.42547063
_cell_length_c 7.42547063
_cell_angle_alpha 118.74077303
_cell_angle_beta 118.74077303
_cell_angle_gamma 92.19524343
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sr(PO3)4
_chemical_formula_sum 'K2 Sr1 P4 O12'
_cell_volume 294.78172304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32589600 0.32589600 0.00000000 1
K K1 1 0.67410400 0.67410400 0.00000000 1
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.81479700 0.87543800 0.62445100 1
P P4 1 0.12456200 0.74901300 0.93935900 1
P P5 1 0.80965400 0.18520300 0.06064100 1
P P6 1 0.25098700 0.19034600 0.37554900 1
O O7 1 0.98738300 0.12872900 0.24672300 1
O O8 1 0.88200500 0.74066000 0.75327700 1
O O9 1 0.25934000 0.01261700 0.14134500 1
O O10 1 0.85408400 0.42657900 0.19329400 1
O O11 1 0.23328600 0.66079000 0.80670600 1
O O12 1 0.97148700 0.91325600 0.56247200 1
O O13 1 0.35078400 0.40901600 0.43752800 1
O O14 1 0.08674400 0.64921600 0.05823200 1
O O15 1 0.57342100 0.76671400 0.42750500 1
O O16 1 0.59098400 0.02851300 0.94176800 1
O O17 1 0.87127100 0.11799500 0.85865500 1
O O18 1 0.33921000 0.14591600 0.57249500 1
|
# generated using pymatgen
data_K2Sr(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56635000
_cell_length_b 7.56635000
_cell_length_c 10.29811399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sr(PO3)4
_chemical_formula_sum 'K4 Sr2 P8 O24'
_cell_volume 589.56344500
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32589600 1.0
K K1 1 0.00000000 0.00000000 0.67410400 1.0
K K2 1 0.50000000 0.50000000 0.82589600 1.0
K K3 1 0.50000000 0.50000000 0.17410400 1.0
Sr Sr4 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.75000000 1.0
P P6 1 0.34254600 0.28190500 0.53289200 1.0
P P7 1 0.78190500 0.15745400 0.96710800 1.0
P P8 1 0.71809500 0.34254600 0.46710800 1.0
P P9 1 0.15745400 0.21809500 0.03289200 1.0
P P10 1 0.84254600 0.78190500 0.03289200 1.0
P P11 1 0.28190500 0.65745400 0.46710800 1.0
P P12 1 0.21809500 0.84254600 0.96710800 1.0
P P13 1 0.65745400 0.71809500 0.53289200 1.0
O O14 1 0.69403450 0.55268850 0.43469450 1.0
O O15 1 0.30596550 0.44731150 0.43469450 1.0
O O16 1 0.94731150 0.19403450 0.06530550 1.0
O O17 1 0.88289450 0.31039950 0.54368450 1.0
O O18 1 0.61710550 0.18960050 0.04368450 1.0
O O19 1 0.25212050 0.31035150 0.66113550 1.0
O O20 1 0.24787950 0.18964850 0.16113550 1.0
O O21 1 0.31035150 0.74787950 0.33886450 1.0
O O22 1 0.31039950 0.11710550 0.45631550 1.0
O O23 1 0.18964850 0.75212050 0.83886450 1.0
O O24 1 0.05268850 0.80596550 0.06530550 1.0
O O25 1 0.18960050 0.38289450 0.95631550 1.0
O O26 1 0.19403450 0.05268850 0.93469450 1.0
O O27 1 0.80596550 0.94731150 0.93469450 1.0
O O28 1 0.44731150 0.69403450 0.56530550 1.0
O O29 1 0.38289450 0.81039950 0.04368450 1.0
O O30 1 0.11710550 0.68960050 0.54368450 1.0
O O31 1 0.75212050 0.81035150 0.16113550 1.0
O O32 1 0.74787950 0.68964850 0.66113550 1.0
O O33 1 0.81035150 0.24787950 0.83886450 1.0
O O34 1 0.81039950 0.61710550 0.95631550 1.0
O O35 1 0.68964850 0.25212050 0.33886450 1.0
O O36 1 0.55268850 0.30596550 0.56530550 1.0
O O37 1 0.68960050 0.88289450 0.45631550 1.0
|
[
[
-1.377947605230634,
1.9871423988157724,
2.3272360700511134
],
[
3.660449452932281,
4.11033163834876,
1.2432834661418544
],
[
2.198296427040977,
1.524368509291133,
3.7127353146035347
],
[
1.3838620942759936,
1.5303867161658145,
0.0011149676918280054
],
[
-3.0285500993773935,
4.936844244086412,
0.9284084147329855
],
[
5.589198672606483,
0.7595135610172882,
2.172345007017821
],
[
0.620493027898208,
4.968203553059549,
4.0391706829433005
],
[
1.1750665020104916,
5.37800868562334,
2.5592884919501664
],
[
-2.568499586200786,
6.020542207237626,
-0.20590619174656066
],
[
1.906534651583256,
5.312558399308417,
-2.437493297408435
],
[
4.26583629349121,
1.4224492307599277,
1.959963587806251
],
[
-2.3527464800624465,
5.207755015557632,
2.2344688167111877
],
[
1.365427888936113,
2.138896332652723,
1.3751525584543567
],
[
-0.445550714850856,
5.9236228574168965,
4.4967164967150195
],
[
3.6327657992705045,
3.6035095963796433,
-3.318980524160105
],
[
2.293096564328828,
2.0683180706725435,
-1.0570913540223825
],
[
0.01235649386551864,
0.528925385353837,
4.588142831474477
],
[
-0.1762841129322993,
1.5813189167982504,
-0.4847598263396228
],
[
0.35882154582771425,
3.4964196598649226,
4.0037057317930635
]
] |
[
[
6.510683860462264,
0,
-3.570519537778831
],
[
-4.228182012760618,
6.097474037164532,
-0.284431556028202
],
[
0,
0,
7.42547063
]
] |
[
19,
19,
38,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.840731
| 5.7697
| 0
| 82
| 82
|
[
"K",
"O",
"P",
"Sr"
] |
mp-1209829
|
mp-1209829
|
NdBPt4
|
# generated using pymatgen
data_NdBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48890957
_cell_length_b 5.48890957
_cell_length_c 7.76005900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999479
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBPt4
_chemical_formula_sum 'Nd2 B2 Pt8'
_cell_volume 202.47333160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.33333300 0.66666700 0.00000000 1
B B3 1 0.66666700 0.33333300 0.00000000 1
Pt Pt4 1 0.33333300 0.66666700 0.50000000 1
Pt Pt5 1 0.66666700 0.33333300 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.20012700 1
Pt Pt7 1 0.50000000 0.00000000 0.79987300 1
Pt Pt8 1 0.00000000 0.50000000 0.20012700 1
Pt Pt9 1 0.00000000 0.50000000 0.79987300 1
Pt Pt10 1 0.50000000 0.50000000 0.20012700 1
Pt Pt11 1 0.50000000 0.50000000 0.79987300 1
|
# generated using pymatgen
data_NdBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48890957
_cell_length_b 5.48890957
_cell_length_c 7.76005900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBPt4
_chemical_formula_sum 'Nd2 B2 Pt8'
_cell_volume 202.47332113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.33333333 0.66666667 0.00000000 1.0
B B3 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt4 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.20012700 1.0
Pt Pt7 1 0.50000000 0.00000000 0.79987300 1.0
Pt Pt8 1 0.00000000 0.50000000 0.20012700 1.0
Pt Pt9 1 0.00000000 0.50000000 0.79987300 1.0
Pt Pt10 1 0.50000000 0.50000000 0.20012700 1.0
Pt Pt11 1 0.50000000 0.50000000 0.79987300 1.0
|
[
[
0,
0,
3.8800295
],
[
0,
0,
0
],
[
2.744455001123403,
1.5845116673055357,
1.1486206963757744e-15
],
[
1.8914129438707215e-17,
3.169023334611072,
7.423597365806316e-16
],
[
2.744455001123403,
1.5845116673055357,
3.8800295000000014
],
[
1.8914129438707215e-17,
3.169023334611072,
3.880029500000001
],
[
1.3722275005617013,
2.376767500958304,
6.207061672507002
],
[
1.3722275005617013,
2.376767500958304,
1.5529973274930013
],
[
4.116682501685104,
2.376767500958304,
6.2070616725070025
],
[
4.116682501685104,
2.376767500958304,
1.5529973274930022
],
[
2.7444550011234026,
5.312306603980931e-17,
6.207061672507002
],
[
2.7444550011234026,
5.312306603980931e-17,
1.5529973274930011
]
] |
[
[
5.488910002246805,
0,
1.5548816561709167e-15
],
[
-2.7444550011234026,
4.753535001916608,
3.3609877678548874e-16
],
[
0,
0,
7.760059
]
] |
[
60,
60,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.772894
| 0
| 0
| 191
| 191
|
[
"B",
"Nd",
"Pt"
] |
mp-1187105
|
mp-1187105
|
Sr3Ca
|
# generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87921600
_cell_length_b 5.87921600
_cell_length_c 5.87921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca
_chemical_formula_sum 'Sr3 Ca1'
_cell_volume 203.21616385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87921600
_cell_length_b 5.87921600
_cell_length_c 5.87921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca
_chemical_formula_sum 'Sr3 Ca1'
_cell_volume 203.21616385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.7999907639739766e-16,
2.939608,
2.939608
],
[
2.939608,
0,
2.939608
],
[
2.939608,
2.939608,
3.599981527947953e-16
],
[
0,
0,
0
]
] |
[
[
5.879216,
0,
3.599981527947953e-16
],
[
-3.599981527947953e-16,
5.879216,
3.599981527947953e-16
],
[
0,
0,
5.879216
]
] |
[
38,
38,
38,
20
] |
[
1,
1,
1
] | 0.010481
| 0
| 0.010481
| 221
| 221
|
[
"Ca",
"Sr"
] |
mp-767706
|
mp-767706
|
LiV2F7
|
# generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43364500
_cell_length_b 6.92611225
_cell_length_c 8.52536392
_cell_angle_alpha 109.36660658
_cell_angle_beta 103.13599489
_cell_angle_gamma 86.09850367
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2F7
_chemical_formula_sum 'Li2 V4 F14'
_cell_volume 294.75953317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12989100 0.02230500 0.74338400 1
Li Li1 1 0.87010900 0.97769500 0.25661600 1
V V2 1 0.70656700 0.71825700 0.82074300 1
V V3 1 0.18244000 0.48510800 0.67469200 1
V V4 1 0.81756000 0.51489200 0.32530800 1
V V5 1 0.29343300 0.28174300 0.17925700 1
F F6 1 0.33364500 0.18012600 0.95599100 1
F F7 1 0.06514400 0.61314800 0.88220500 1
F F8 1 0.54462700 0.44743300 0.76345300 1
F F9 1 0.08383900 0.21261000 0.62056400 1
F F10 1 0.33134200 0.76330700 0.71208200 1
F F11 1 0.83251800 0.94722600 0.79248900 1
F F12 1 0.80763900 0.56156100 0.57408000 1
F F13 1 0.19236100 0.43843900 0.42592000 1
F F14 1 0.16748200 0.05277400 0.20751100 1
F F15 1 0.66865800 0.23669300 0.28791800 1
F F16 1 0.91616100 0.78739000 0.37943600 1
F F17 1 0.45537300 0.55256700 0.23654700 1
F F18 1 0.93485600 0.38685200 0.11779500 1
F F19 1 0.66635500 0.81987400 0.04400900 1
|
# generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43364500
_cell_length_b 6.92611225
_cell_length_c 8.52536392
_cell_angle_alpha 109.36660658
_cell_angle_beta 103.13599489
_cell_angle_gamma 86.09850367
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2F7
_chemical_formula_sum 'Li2 V4 F14'
_cell_volume 294.75953312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12989100 0.02230500 0.74338400 1.0
Li Li1 1 0.87010900 0.97769500 0.25661600 1.0
V V2 1 0.70656700 0.71825700 0.82074300 1.0
V V3 1 0.18244000 0.48510800 0.67469200 1.0
V V4 1 0.81756000 0.51489200 0.32530800 1.0
V V5 1 0.29343300 0.28174300 0.17925700 1.0
F F6 1 0.33364500 0.18012600 0.95599100 1.0
F F7 1 0.06514400 0.61314800 0.88220500 1.0
F F8 1 0.54462700 0.44743300 0.76345300 1.0
F F9 1 0.08383900 0.21261000 0.62056400 1.0
F F10 1 0.33134200 0.76330700 0.71208200 1.0
F F11 1 0.83251800 0.94722600 0.79248900 1.0
F F12 1 0.80763900 0.56156100 0.57408000 1.0
F F13 1 0.19236100 0.43843900 0.42592000 1.0
F F14 1 0.16748200 0.05277400 0.20751100 1.0
F F15 1 0.66865800 0.23669300 0.28791800 1.0
F F16 1 0.91616100 0.78739000 0.37943600 1.0
F F17 1 0.45537300 0.55256700 0.23654700 1.0
F F18 1 0.93485600 0.38685200 0.11779500 1.0
F F19 1 0.66635500 0.81987400 0.04400900 1.0
|
[
[
4.553239308499537,
6.388257405098868,
9.657635988144902
],
[
0.6861521706569925,
0.1457408306483409,
2.399372547777867
],
[
1.5380190982998092,
1.8409082649341257,
8.006584506856692
],
[
4.2992778586045235,
3.3643034196003514,
7.944165191409806
],
[
0.9401136205520066,
3.169694816146857,
4.112843344512962
],
[
3.7013723808567205,
4.693089970813083,
4.050424029066078
],
[
3.483300448196187,
5.357055269535007,
10.856099193201795
],
[
4.926613008561342,
2.527690285495279,
9.564054647207229
],
[
2.3808161910844303,
3.6104718031321283,
8.34016324473954
],
[
4.806831684587533,
5.144804870844995,
8.230330679195038
],
[
3.525854926851335,
1.5465516444137137,
7.440093177454684
],
[
0.883477002718287,
0.3448252228933231,
7.084285291968661
],
[
0.9950404588193092,
2.8647596524827708,
6.138777992172579
],
[
4.24435102033722,
3.669238583264438,
5.918230543750191
],
[
4.355914476438243,
6.189173012853885,
4.972723243954108
],
[
1.7135365523051944,
4.987446591333494,
4.616915358468085
],
[
0.43255979456899685,
1.389193364902214,
3.8266778567277306
],
[
2.8585752880720996,
2.9235264326150805,
3.7168452911832315
],
[
0.31277847059518743,
4.00630795025193,
2.4929538887155407
],
[
1.756091030960343,
1.1769429662122017,
1.2009093427209745
]
] |
[
[
5.29146490913694,
0,
1.234867240393634
],
[
-0.052073429980410466,
6.533998235747209,
2.296777375529135
],
[
0,
0,
8.52536392
]
] |
[
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.141775
| 2.099
| 0.079521
| 2
| 2
|
[
"F",
"Li",
"V"
] |
mp-21441
|
mp-21441
|
CeSiIr
|
# generated using pymatgen
data_CeSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33409800
_cell_length_b 6.33409800
_cell_length_c 6.33409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiIr
_chemical_formula_sum 'Ce4 Si4 Ir4'
_cell_volume 254.12906304
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.37658700 0.12341300 0.87658700 1
Ce Ce1 1 0.62341300 0.62341300 0.62341300 1
Ce Ce2 1 0.12341300 0.87658700 0.37658700 1
Ce Ce3 1 0.87658700 0.37658700 0.12341300 1
Si Si4 1 0.08368100 0.41631900 0.58368100 1
Si Si5 1 0.58368100 0.08368100 0.41631900 1
Si Si6 1 0.41631900 0.58368100 0.08368100 1
Si Si7 1 0.91631900 0.91631900 0.91631900 1
Ir Ir8 1 0.31208100 0.31208100 0.31208100 1
Ir Ir9 1 0.81208100 0.18791900 0.68791900 1
Ir Ir10 1 0.18791900 0.68791900 0.81208100 1
Ir Ir11 1 0.68791900 0.81208100 0.18791900 1
|
# generated using pymatgen
data_CeSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33409800
_cell_length_b 6.33409800
_cell_length_c 6.33409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiIr
_chemical_formula_sum 'Ce4 Si4 Ir4'
_cell_volume 254.12906304
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.37658700 0.12341300 0.87658700 1.0
Ce Ce1 1 0.62341300 0.62341300 0.62341300 1.0
Ce Ce2 1 0.12341300 0.87658700 0.37658700 1.0
Ce Ce3 1 0.87658700 0.37658700 0.12341300 1.0
Si Si4 1 0.08368100 0.41631900 0.58368100 1.0
Si Si5 1 0.58368100 0.08368100 0.41631900 1.0
Si Si6 1 0.41631900 0.58368100 0.08368100 1.0
Si Si7 1 0.91631900 0.91631900 0.91631900 1.0
Ir Ir8 1 0.31208100 0.31208100 0.31208100 1.0
Ir Ir9 1 0.81208100 0.18791900 0.68791900 1.0
Ir Ir10 1 0.18791900 0.68791900 0.81208100 1.0
Ir Ir11 1 0.68791900 0.81208100 0.18791900 1.0
|
[
[
2.385338963526,
0.781710036474,
5.552387963526
],
[
3.9487590364739997,
3.948759036474,
3.9487590364740006
],
[
0.7817100364739996,
5.552387963526,
2.3853389635260003
],
[
5.552387963526,
2.385338963526,
0.7817100364740005
],
[
0.530043654738,
2.637005345262,
3.6970926547380003
],
[
3.697092654738,
0.5300436547380001,
2.637005345262
],
[
2.6370053452619997,
3.697092654738,
0.5300436547380004
],
[
5.804054345262,
5.804054345262,
5.804054345262001
],
[
1.9767516379379997,
1.976751637938,
1.9767516379380001
],
[
5.143800637938,
1.190297362062,
4.357346362062
],
[
1.1902973620619999,
4.357346362062,
5.143800637938001
],
[
4.357346362062,
5.143800637938,
1.1902973620620005
]
] |
[
[
6.334098,
0,
3.8785164205928257e-16
],
[
-3.8785164205928257e-16,
6.334098,
3.8785164205928257e-16
],
[
0,
0,
6.334098
]
] |
[
58,
58,
58,
58,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.9157
| 0
| 0
| 198
| 198
|
[
"Ce",
"Ir",
"Si"
] |
mp-759724
|
mp-759724
|
Li3MnF7
|
# generated using pymatgen
data_Li3MnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74375201
_cell_length_b 5.74375201
_cell_length_c 5.74375204
_cell_angle_alpha 64.35260740
_cell_angle_beta 64.35260740
_cell_angle_gamma 64.35261221
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnF7
_chemical_formula_sum 'Li3 Mn1 F7'
_cell_volume 146.79650952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62321600 0.10335500 0.62321600 1
Li Li1 1 0.10335500 0.62321600 0.62321600 1
Li Li2 1 0.62321600 0.62321600 0.10335500 1
Mn Mn3 1 0.00150400 0.00150400 0.00150400 1
F F4 1 0.78465500 0.20983800 0.78465500 1
F F5 1 0.20983800 0.78465500 0.78465500 1
F F6 1 0.78465500 0.78465500 0.20983800 1
F F7 1 0.74710600 0.74710600 0.74710600 1
F F8 1 0.22900900 0.78756500 0.22900900 1
F F9 1 0.22900900 0.22900900 0.78756500 1
F F10 1 0.78756500 0.22900900 0.22900900 1
|
# generated using pymatgen
data_Li3MnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11739780
_cell_length_b 6.11739780
_cell_length_c 13.58854371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnF7
_chemical_formula_sum 'Li9 Mn3 F21'
_cell_volume 440.38953762
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50662033 0.49337967 0.11659567 1.0
Li Li1 1 0.98675933 0.49337967 0.11659567 1.0
Li Li2 1 0.50662033 0.01324067 0.11659567 1.0
Li Li3 1 0.17328700 0.82671300 0.44992900 1.0
Li Li4 1 0.65342600 0.82671300 0.44992900 1.0
Li Li5 1 0.17328700 0.34657400 0.44992900 1.0
Li Li6 1 0.83995367 0.16004633 0.78326233 1.0
Li Li7 1 0.32009267 0.16004633 0.78326233 1.0
Li Li8 1 0.83995367 0.67990733 0.78326233 1.0
Mn Mn9 1 0.33333333 0.66666667 0.66817067 1.0
Mn Mn10 1 0.00000000 0.00000000 0.00150400 1.0
Mn Mn11 1 0.66666667 0.33333333 0.33483733 1.0
F F12 1 0.52493900 0.47506100 0.25971600 1.0
F F13 1 0.95012200 0.47506100 0.25971600 1.0
F F14 1 0.52493900 0.04987800 0.25971600 1.0
F F15 1 0.33333333 0.66666667 0.41377267 1.0
F F16 1 0.14714800 0.85285200 0.08186100 1.0
F F17 1 0.14714800 0.29429600 0.08186100 1.0
F F18 1 0.70570400 0.85285200 0.08186100 1.0
F F19 1 0.19160567 0.80839433 0.59304933 1.0
F F20 1 0.61678867 0.80839433 0.59304933 1.0
F F21 1 0.19160567 0.38321133 0.59304933 1.0
F F22 1 0.00000000 0.00000000 0.74710600 1.0
F F23 1 0.81381467 0.18618533 0.41519433 1.0
F F24 1 0.81381467 0.62762933 0.41519433 1.0
F F25 1 0.37237067 0.18618533 0.41519433 1.0
F F26 1 0.85827233 0.14172767 0.92638267 1.0
F F27 1 0.28345533 0.14172767 0.92638267 1.0
F F28 1 0.85827233 0.71654467 0.92638267 1.0
F F29 1 0.66666667 0.33333333 0.08043933 1.0
F F30 1 0.48048133 0.51951867 0.74852767 1.0
F F31 1 0.48048133 0.96096267 0.74852767 1.0
F F32 1 0.03903733 0.51951867 0.74852767 1.0
|
[
[
5.232030589202876,
1.8597870498962124,
5.329996583154587
],
[
3.3533997968731226,
4.42579504266155,
5.329996583154588
],
[
2.540269463462242,
1.8597870498962124,
7.023534719159802
],
[
6.731838130571347,
4.9285265037081425,
10.699789578393352
],
[
4.428166194974882,
1.0629321899547217,
3.736656240548142
],
[
2.350939943814261,
3.900200260414697,
3.7366562405481427
],
[
1.451851266532752,
1.0629321899547217,
5.609223158866902
],
[
1.7050058009172895,
1.2482721829919865,
2.7099884082041483
],
[
2.305886465100287,
3.8055731596525613,
6.873254017442214
],
[
5.1980044107611185,
3.8055731596525613,
5.053660150823006
],
[
4.32435005602274,
1.048568574951967,
6.873254017442214
]
] |
[
[
5.177847781889071,
0,
2.486077130735382
],
[
1.5641302836929118,
4.935950172767985,
2.486077130735382
],
[
0,
0,
5.74375204
]
] |
[
3,
3,
3,
25,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.867466
| 1.5604
| 0.054637
| 160
| 160
|
[
"F",
"Li",
"Mn"
] |
mp-1225176
|
mp-1225176
|
DyV2(FeCo)5
|
# generated using pymatgen
data_DyV2(FeCo)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65412700
_cell_length_b 6.36539052
_cell_length_c 6.36539052
_cell_angle_alpha 97.41503230
_cell_angle_beta 111.44332510
_cell_angle_gamma 68.55667490
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyV2(FeCo)5
_chemical_formula_sum 'Dy1 V2 Fe5 Co5'
_cell_volume 163.37138202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99876700 0.99876700 1
V V1 1 0.00000000 0.35865000 0.35865000 1
V V2 1 0.00000000 0.64214400 0.64214400 1
Fe Fe3 1 0.50088700 0.99882900 0.50146300 1
Fe Fe4 1 0.00174700 0.99882900 0.50146300 1
Fe Fe5 1 0.49911300 0.50146300 0.99882900 1
Fe Fe6 1 0.99825300 0.50146300 0.99882900 1
Fe Fe7 1 0.50000000 0.22500100 0.22500100 1
Co Co8 1 0.72496000 0.77564900 0.22556900 1
Co Co9 1 0.27504000 0.22556900 0.77564900 1
Co Co10 1 0.50000000 0.77601100 0.77601100 1
Co Co11 1 0.64104300 0.35776900 0.63985600 1
Co Co12 1 0.35895700 0.63985600 0.35776900 1
|
# generated using pymatgen
data_DyV2(FeCo)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65412700
_cell_length_b 8.35665600
_cell_length_c 8.40108200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyV2(FeCo)5
_chemical_formula_sum 'Dy2 V4 Fe10 Co10'
_cell_volume 326.74276441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99876700 1.0
Dy Dy1 1 0.50000000 0.50000000 0.49876700 1.0
V V2 1 0.00000000 0.00000000 0.35865000 1.0
V V3 1 0.00000000 0.00000000 0.64214400 1.0
V V4 1 0.50000000 0.50000000 0.85865000 1.0
V V5 1 0.50000000 0.50000000 0.14214400 1.0
Fe Fe6 1 0.74957000 0.24868300 0.75014600 1.0
Fe Fe7 1 0.25043000 0.24868300 0.75014600 1.0
Fe Fe8 1 0.25043000 0.75131700 0.75014600 1.0
Fe Fe9 1 0.74957000 0.75131700 0.75014600 1.0
Fe Fe10 1 0.50000000 0.00000000 0.22500100 1.0
Fe Fe11 1 0.24957000 0.74868300 0.25014600 1.0
Fe Fe12 1 0.75043000 0.74868300 0.25014600 1.0
Fe Fe13 1 0.75043000 0.25131700 0.25014600 1.0
Fe Fe14 1 0.24957000 0.25131700 0.25014600 1.0
Fe Fe15 1 0.00000000 0.50000000 0.72500100 1.0
Co Co16 1 0.00000000 0.27504000 0.50060900 1.0
Co Co17 1 0.00000000 0.72496000 0.50060900 1.0
Co Co18 1 0.50000000 0.00000000 0.77601100 1.0
Co Co19 1 0.50000000 0.85895650 0.49881250 1.0
Co Co20 1 0.50000000 0.14104350 0.49881250 1.0
Co Co21 1 0.50000000 0.77504000 0.00060900 1.0
Co Co22 1 0.50000000 0.22496000 0.00060900 1.0
Co Co23 1 0.00000000 0.50000000 0.27601100 1.0
Co Co24 1 0.00000000 0.35895650 0.99881250 1.0
Co Co25 1 0.00000000 0.64104350 0.99881250 1.0
|
[
[
2.157184459688178,
5.917387485698634,
7.238523263808271
],
[
3.5510182771201735,
2.1248910123640603,
3.689778330845331
],
[
2.933719370453008,
3.804505825299058,
5.261440848830944
],
[
6.481448424562847,
5.9177548166418,
5.771424328154221
],
[
4.319190459086756,
5.9177548166418,
4.922158367589408
],
[
3.247615589874005,
2.9710141411769655,
7.650420474843547
],
[
5.409873555350097,
2.9710141411769655,
8.49968643540836
],
[
1.6760511434669652,
1.3330617668281775,
2.098112362991259
],
[
3.8344807824098988,
4.595481915095974,
2.9680745908868165
],
[
2.6493336190401657,
1.3364269922429908,
5.985495202585961
],
[
4.808211816241029,
4.5976266538286525,
6.854315386986047
],
[
0.7759552273397282,
2.11967135815552,
4.3897782492891375
],
[
1.3837158999725048,
3.7909501285576965,
2.8424138801898735
]
] |
[
[
4.331966914044338,
0,
1.701458429628586
],
[
2.154499642542416,
5.924692631713537,
0.8799687392798702
],
[
0,
0,
6.365390153799837
]
] |
[
66,
23,
23,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.089055
| 0
| 0.057066
| 44
| 44
|
[
"Co",
"Dy",
"Fe",
"V"
] |
mp-1518090
|
mp-1518090
|
NaSrZrNbO6
|
# generated using pymatgen
data_NaSrZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81300460
_cell_length_b 5.81300460
_cell_length_c 5.81300460
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrZrNbO6
_chemical_formula_sum 'Na1 Sr1 Zr1 Nb1 O6'
_cell_volume 138.89512454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75561056 0.24438944 0.24438944 1
O O5 1 0.24438944 0.75561056 0.75561056 1
O O6 1 0.75561056 0.24438944 0.75561056 1
O O7 1 0.24438944 0.75561056 0.24438944 1
O O8 1 0.75561056 0.75561056 0.24438944 1
O O9 1 0.24438944 0.24438944 0.75561056 1
|
# generated using pymatgen
data_NaSrZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22082994
_cell_length_b 8.22082994
_cell_length_c 8.22082994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrZrNbO6
_chemical_formula_sum 'Na4 Sr4 Zr4 Nb4 O24'
_cell_volume 555.58049884
_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 0.75000000 0.75000000 0.25000000 1.0
Na Na1 1 0.75000000 0.25000000 0.75000000 1.0
Na Na2 1 0.25000000 0.75000000 0.75000000 1.0
Na Na3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.50000000 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 0.00000000 0.00000000 0.24438944 1.0
O O17 1 0.00000000 0.00000000 0.75561056 1.0
O O18 1 0.00000000 0.74438944 0.50000000 1.0
O O19 1 0.00000000 0.25561056 0.50000000 1.0
O O20 1 0.75561056 0.00000000 0.00000000 1.0
O O21 1 0.74438944 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74438944 1.0
O O23 1 0.00000000 0.50000000 0.25561056 1.0
O O24 1 0.00000000 0.24438944 0.00000000 1.0
O O25 1 0.00000000 0.75561056 0.00000000 1.0
O O26 1 0.75561056 0.50000000 0.50000000 1.0
O O27 1 0.74438944 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74438944 1.0
O O29 1 0.50000000 0.00000000 0.25561056 1.0
O O30 1 0.50000000 0.74438944 0.00000000 1.0
O O31 1 0.50000000 0.25561056 0.00000000 1.0
O O32 1 0.25561056 0.00000000 0.50000000 1.0
O O33 1 0.24438944 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24438944 1.0
O O35 1 0.50000000 0.50000000 0.75561056 1.0
O O36 1 0.50000000 0.24438944 0.50000000 1.0
O O37 1 0.50000000 0.75561056 0.50000000 1.0
O O38 1 0.25561056 0.50000000 0.00000000 1.0
O O39 1 0.24438944 0.50000000 0.50000000 1.0
|
[
[
1.678069885305268,
1.1865745952042843,
2.906502300000001
],
[
5.034209655915799,
3.5597237856128565,
8.719506899999999
],
[
3.3561397706105334,
2.37314919040857,
5.813004599999999
],
[
0,
0,
0
],
[
2.4982750044065036,
3.5863531774563344,
4.327139238911423
],
[
4.2140045368145636,
1.1599452033608078,
7.2988699610885766
],
[
4.2140045368145636,
1.1599452033608078,
4.327139238911425
],
[
2.4982750044065036,
3.5863531774563344,
7.298869961088575
],
[
5.071869303018593,
3.5863531774563335,
5.8130046
],
[
1.6404102382024746,
1.159945203360807,
5.8130046
]
] |
[
[
5.034209655915799,
0,
2.9065023000000005
],
[
1.6780698853052665,
4.7462983808171435,
2.9065023
],
[
0,
0,
5.813004599999999
]
] |
[
11,
38,
40,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.220812
| 2.2648
| 0.034875
| 216
| 216
|
[
"Na",
"Nb",
"O",
"Sr",
"Zr"
] |
mp-979355
|
mp-979355
|
Sm3Dy
|
# generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30213886
_cell_length_b 7.30213886
_cell_length_c 5.81128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Dy
_chemical_formula_sum 'Sm6 Dy2'
_cell_volume 268.35087873
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16667500 0.33335000 0.25000000 1
Sm Sm1 1 0.66665000 0.83332500 0.25000000 1
Sm Sm2 1 0.16667500 0.83332500 0.25000000 1
Sm Sm3 1 0.83332500 0.66665000 0.75000000 1
Sm Sm4 1 0.33335000 0.16667500 0.75000000 1
Sm Sm5 1 0.83332500 0.16667500 0.75000000 1
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30213886
_cell_length_b 7.30213886
_cell_length_c 5.81128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Dy
_chemical_formula_sum 'Sm6 Dy2'
_cell_volume 268.35089993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16666667 0.33333333 0.25000000 1.0
Sm Sm1 1 0.66666667 0.83333333 0.25000000 1.0
Sm Sm2 1 0.16666667 0.83333333 0.25000000 1.0
Sm Sm3 1 0.83333333 0.66666667 0.75000000 1.0
Sm Sm4 1 0.33333333 0.16666667 0.75000000 1.0
Sm Sm5 1 0.83333333 0.16666667 0.75000000 1.0
Dy Dy6 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.358464500000002,
5.269811684349798,
-1.825564425928417
],
[
4.358464500000001,
2.1079457531974515,
-0.00006056529424113914
],
[
4.358464500000002,
5.269811684349798,
1.8254441529144168
],
[
1.4528214999999998,
1.0540255752425558,
5.476634713517192
],
[
1.4528215000000015,
4.215891506394903,
3.651130852883016
],
[
1.4528215000000004,
1.0540255752425558,
1.8256261346743592
],
[
1.4528215000000015,
4.215891506394902,
5.71725850230943e-7
],
[
4.358464500000001,
2.107945753197451,
3.651069715862925
]
] |
[
[
5.811286,
0,
3.558386399414913e-16
],
[
2.4211245389183263e-15,
6.323837259592354,
-3.6510685724112246
],
[
0,
0,
7.3021388599999995
]
] |
[
62,
62,
62,
62,
62,
62,
66,
66
] |
[
1,
1,
1
] | 0.022754
| 0
| 0.022754
| 194
| 194
|
[
"Dy",
"Sm"
] |
mp-20347
|
mp-20347
|
NdSnPt
|
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd4 Sn4 Pt4'
_cell_volume 282.80732229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.48812200 0.80463100 1
Nd Nd1 1 0.25000000 0.01187800 0.30463100 1
Nd Nd2 1 0.75000000 0.98812200 0.69536900 1
Nd Nd3 1 0.25000000 0.51187800 0.19536900 1
Sn Sn4 1 0.25000000 0.67711200 0.58397700 1
Sn Sn5 1 0.25000000 0.17711200 0.91602300 1
Sn Sn6 1 0.75000000 0.32288800 0.41602300 1
Sn Sn7 1 0.75000000 0.82288800 0.08397700 1
Pt Pt8 1 0.25000000 0.78929600 0.90895600 1
Pt Pt9 1 0.25000000 0.28929600 0.59104400 1
Pt Pt10 1 0.75000000 0.71070400 0.40895600 1
Pt Pt11 1 0.75000000 0.21070400 0.09104400 1
|
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd4 Sn4 Pt4'
_cell_volume 282.80732229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.48812200 0.19536900 1.0
Nd Nd1 1 0.25000000 0.01187800 0.69536900 1.0
Nd Nd2 1 0.75000000 0.98812200 0.30463100 1.0
Nd Nd3 1 0.25000000 0.51187800 0.80463100 1.0
Sn Sn4 1 0.25000000 0.67711200 0.41602300 1.0
Sn Sn5 1 0.25000000 0.17711200 0.08397700 1.0
Sn Sn6 1 0.75000000 0.32288800 0.58397700 1.0
Sn Sn7 1 0.75000000 0.82288800 0.91602300 1.0
Pt Pt8 1 0.25000000 0.78929600 0.09104400 1.0
Pt Pt9 1 0.25000000 0.28929600 0.40895600 1.0
Pt Pt10 1 0.75000000 0.71070400 0.59104400 1.0
Pt Pt11 1 0.75000000 0.21070400 0.90895600 1.0
|
[
[
3.4870544999999997,
3.65251197977,
6.5407367738149995
],
[
1.1623515,
0.08888052023,
2.476304273815
],
[
3.4870544999999997,
7.39390447977,
5.652560726185
],
[
1.1623514999999998,
3.8302730202300004,
1.588128226185
],
[
1.1623514999999998,
5.06668351692,
4.747070196105
],
[
1.1623515,
1.3252910169199998,
7.446227303895
],
[
3.4870545,
2.41610148308,
3.381794803895
],
[
3.4870544999999997,
6.157493983079999,
0.6826376961050005
],
[
1.1623514999999995,
5.90613226936,
7.38878061494
],
[
1.1623514999999998,
2.16473976936,
4.80451688506
],
[
3.4870544999999997,
5.31804523064,
3.3243481149400003
],
[
3.4870545,
1.57665273064,
0.7400843850600003
]
] |
[
[
4.649406,
0,
2.8469400879182493e-16
],
[
-4.581884349478913e-16,
7.482785,
4.581884349478913e-16
],
[
0,
0,
8.128865
]
] |
[
60,
60,
60,
60,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.034653
| 0
| 0.010671
| 62
| 62
|
[
"Nd",
"Pt",
"Sn"
] |
mp-29069
|
mp-29069
|
Na(CuS)4
|
# generated using pymatgen
data_Na(CuS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82012809
_cell_length_b 3.82012809
_cell_length_c 12.15639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CuS)4
_chemical_formula_sum 'Na1 Cu4 S4'
_cell_volume 153.63543201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.66666700 0.33333300 0.85162800 1
Cu Cu2 1 0.33333300 0.66666700 0.14837200 1
Cu Cu3 1 0.33333300 0.66666700 0.68854400 1
Cu Cu4 1 0.66666700 0.33333300 0.31145600 1
S S5 1 0.00000000 0.00000000 0.91320000 1
S S6 1 0.00000000 0.00000000 0.08680000 1
S S7 1 0.66666700 0.33333300 0.65912100 1
S S8 1 0.33333300 0.66666700 0.34087900 1
|
# generated using pymatgen
data_Na(CuS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82012809
_cell_length_b 3.82012809
_cell_length_c 12.15639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CuS)4
_chemical_formula_sum 'Na1 Cu4 S4'
_cell_volume 153.63543432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.85162800 1.0
Cu Cu2 1 0.33333333 0.66666667 0.14837200 1.0
Cu Cu3 1 0.33333333 0.66666667 0.68854400 1.0
Cu Cu4 1 0.66666667 0.33333333 0.31145600 1.0
S S5 1 0.00000000 0.00000000 0.91320000 1.0
S S6 1 0.00000000 0.00000000 0.08680000 1.0
S S7 1 0.66666667 0.33333333 0.65912100 1.0
S S8 1 0.33333333 0.66666667 0.34087900 1.0
|
[
[
0,
0,
6.078199
],
[
8.067146957145207e-17,
2.205551998768911,
1.803669084056
],
[
1.910063999095733,
1.1027759993844553,
10.352728915944
],
[
1.910063999095733,
1.1027759993844553,
3.786183095488
],
[
8.067146957145207e-17,
2.205551998768911,
8.370214904512
],
[
0,
0,
1.0551753463999998
],
[
0,
0,
11.101222653599999
],
[
8.067146957145207e-17,
2.205551998768911,
4.143860793842001
],
[
1.910063999095733,
1.1027759993844553,
8.012537206158
]
] |
[
[
3.8201279981914666,
0,
1.0821541883873933e-15
],
[
-1.9100639990957344,
3.308327998153366,
2.339153818875696e-16
],
[
0,
0,
12.156398
]
] |
[
11,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.595813
| 0
| 0
| 164
| 164
|
[
"Na",
"Cu",
"S"
] |
mp-1211245
|
mp-1211245
|
KTmBeF6
|
# generated using pymatgen
data_KTmBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76657800
_cell_length_b 6.40475470
_cell_length_c 7.03365287
_cell_angle_alpha 113.13745194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTmBeF6
_chemical_formula_sum 'K2 Tm2 Be2 F12'
_cell_volume 238.88229514
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07136900 0.20344200 1
K K1 1 0.25000000 0.92863100 0.79655800 1
Tm Tm2 1 0.75000000 0.38974100 0.82134900 1
Tm Tm3 1 0.25000000 0.61025900 0.17865100 1
Be Be4 1 0.75000000 0.76643200 0.53582100 1
Be Be5 1 0.25000000 0.23356800 0.46417900 1
F F6 1 0.96812000 0.76582800 0.40286000 1
F F7 1 0.03188000 0.23417200 0.59714000 1
F F8 1 0.46812000 0.23417200 0.59714000 1
F F9 1 0.53188000 0.76582800 0.40286000 1
F F10 1 0.75000000 0.55842500 0.59434200 1
F F11 1 0.25000000 0.44157500 0.40565800 1
F F12 1 0.99881400 0.67669700 0.96578300 1
F F13 1 0.00118600 0.32330300 0.03421700 1
F F14 1 0.49881400 0.32330300 0.03421700 1
F F15 1 0.50118600 0.67669700 0.96578300 1
F F16 1 0.75000000 0.98995900 0.73808000 1
F F17 1 0.25000000 0.01004100 0.26192000 1
|
# generated using pymatgen
data_KTmBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40475470
_cell_length_b 5.76657800
_cell_length_c 7.03365287
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.13745194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTmBeF6
_chemical_formula_sum 'K2 Tm2 Be2 F12'
_cell_volume 238.88229510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92863100 0.75000000 0.79655800 1.0
K K1 1 0.07136900 0.25000000 0.20344200 1.0
Tm Tm2 1 0.61025900 0.75000000 0.17865100 1.0
Tm Tm3 1 0.38974100 0.25000000 0.82134900 1.0
Be Be4 1 0.23356800 0.75000000 0.46417900 1.0
Be Be5 1 0.76643200 0.25000000 0.53582100 1.0
F F6 1 0.23417200 0.96812000 0.59714000 1.0
F F7 1 0.76582800 0.03188000 0.40286000 1.0
F F8 1 0.76582800 0.46812000 0.40286000 1.0
F F9 1 0.23417200 0.53188000 0.59714000 1.0
F F10 1 0.44157500 0.75000000 0.40565800 1.0
F F11 1 0.55842500 0.25000000 0.59434200 1.0
F F12 1 0.32330300 0.99881400 0.03421700 1.0
F F13 1 0.67669700 0.00118600 0.96578300 1.0
F F14 1 0.67669700 0.49881400 0.96578300 1.0
F F15 1 0.32330300 0.50118600 0.03421700 1.0
F F16 1 0.01004100 0.75000000 0.26192000 1.0
F F17 1 0.98995900 0.25000000 0.73808000 1.0
|
[
[
4.3249335,
0.4203339537756026,
1.2513279493914014
],
[
1.4416444999999996,
5.46925331486488,
3.265651606044307
],
[
4.3249335,
2.2954136316672105,
4.796232976830028
],
[
1.4416444999999998,
3.5941736369732724,
-0.27925342139432036
],
[
4.3249335,
4.5139681494786625,
1.8399199526281305
],
[
1.4416445,
1.3756191191618203,
2.6770596028075775
],
[
5.58273949336,
4.510410838768403,
0.9062385040620575
],
[
0.1838385066399999,
1.379176429872079,
3.6107410513736506
],
[
2.69945049336,
1.379176429872079,
3.6107410513736506
],
[
3.0671275066399994,
4.510410838768403,
0.9062385040620573
],
[
4.3249335,
3.2888927704905613,
2.7750220183759757
],
[
1.4416444999999998,
2.600694498149921,
1.7419575370597329
],
[
5.759738838492,
3.985466035927209,
5.089957087801497
],
[
0.006839161507999883,
1.9041212327132742,
-0.5729775323657894
],
[
2.876449838492,
1.9041212327132742,
-0.5729775323657892
],
[
2.8901281615079997,
3.985466035927209,
5.089957087801497
],
[
4.3249335,
5.830449922876064,
2.6999951124768478
],
[
1.4416445,
0.059137345764419084,
1.81698444295886
]
] |
[
[
5.766578,
0,
3.531010644866773e-16
],
[
-3.606332098419785e-16,
5.889587268640483,
-2.5166733145642923
],
[
0,
0,
7.03365287
]
] |
[
19,
19,
69,
69,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.910133
| 7.4658
| 0
| 11
| 11
|
[
"Be",
"F",
"K",
"Tm"
] |
mp-864966
|
mp-864966
|
MnSiRu2
|
# generated using pymatgen
data_MnSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18642853
_cell_length_b 4.18642853
_cell_length_c 4.18642853
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiRu2
_chemical_formula_sum 'Mn1 Si1 Ru2'
_cell_volume 51.88192067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MnSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92050401
_cell_length_b 5.92050401
_cell_length_c 5.92050401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiRu2
_chemical_formula_sum 'Mn4 Si4 Ru8'
_cell_volume 207.52768320
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.41703563873863,
1.7091022905216424,
4.186428529999999
],
[
0,
0,
0
],
[
3.6255534581079445,
2.5636534357824643,
6.279642794999999
],
[
1.208517819369315,
0.8545511452608214,
2.0932142649999994
]
] |
[
[
3.625553458107944,
0,
2.0932142649999994
],
[
1.2085178193693156,
3.4182045810432857,
2.0932142649999994
],
[
0,
0,
4.18642853
]
] |
[
25,
14,
44,
44
] |
[
1,
1,
1
] | -0.46946
| 0
| 0
| 225
| 225
|
[
"Mn",
"Si",
"Ru"
] |
mp-1111615
|
mp-1111615
|
K2NaTmCl6
|
# generated using pymatgen
data_K2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53396395
_cell_length_b 7.53396395
_cell_length_c 7.53396395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaTmCl6
_chemical_formula_sum 'K2 Na1 Tm1 Cl6'
_cell_volume 302.38177770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75678000 0.24322000 0.24322000 1
Cl Cl5 1 0.24322000 0.24322000 0.75678000 1
Cl Cl6 1 0.24322000 0.75678000 0.75678000 1
Cl Cl7 1 0.24322000 0.75678000 0.24322000 1
Cl Cl8 1 0.75678000 0.24322000 0.75678000 1
Cl Cl9 1 0.75678000 0.75678000 0.24322000 1
|
# generated using pymatgen
data_K2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65463400
_cell_length_b 10.65463400
_cell_length_c 10.65463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaTmCl6
_chemical_formula_sum 'K8 Na4 Tm4 Cl24'
_cell_volume 1209.52710960
_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
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24322000 0.00000000 1.0
Cl Cl17 1 0.74322000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75678000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74322000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25678000 1.0
Cl Cl21 1 0.75678000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74322000 0.50000000 1.0
Cl Cl23 1 0.74322000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25678000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24322000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75678000 1.0
Cl Cl27 1 0.75678000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24322000 0.50000000 1.0
Cl Cl29 1 0.24322000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75678000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24322000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75678000 1.0
Cl Cl33 1 0.25678000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74322000 0.00000000 1.0
Cl Cl35 1 0.24322000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25678000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74322000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25678000 1.0
Cl Cl39 1 0.25678000 0.50000000 0.00000000 1.0
|
[
[
2.174868057298718,
1.5378639515019348,
3.7669819749999993
],
[
6.524604171896155,
4.613591854505808,
11.300945924999999
],
[
4.3497361145974365,
3.0757279030038713,
7.5339639499999995
],
[
0,
0,
0
],
[
3.232810875091107,
4.655298724870541,
5.599392686919
],
[
2.115885635584778,
1.496157081137203,
7.53396395
],
[
5.466661354103766,
1.496157081137203,
9.468535213081
],
[
3.2328108750911064,
4.655298724870541,
9.468535213081
],
[
5.466661354103767,
1.4961570811372036,
5.599392686919
],
[
6.583586593610097,
4.655298724870541,
7.53396395
]
] |
[
[
6.524604171896155,
0,
3.7669819749999993
],
[
2.1748680572987182,
6.151455806007744,
3.7669819750000006
],
[
0,
0,
7.5339639499999995
]
] |
[
19,
19,
11,
69,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.433047
| 5.0005
| 0.018399
| 225
| 225
|
[
"Cl",
"K",
"Na",
"Tm"
] |
mp-3158
|
mp-3158
|
Li2SbPt
|
# generated using pymatgen
data_Li2SbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49917761
_cell_length_b 4.49917761
_cell_length_c 4.49917761
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SbPt
_chemical_formula_sum 'Li2 Sb1 Pt1'
_cell_volume 64.39978483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_Li2SbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36279800
_cell_length_b 6.36279800
_cell_length_c 6.36279800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SbPt
_chemical_formula_sum 'Li8 Sb4 Pt4'
_cell_volume 257.59913880
_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 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.25000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.5976014042654363,
1.836781567775789,
4.499177610000001
],
[
1.2988007021327184,
0.9183907838878937,
2.249588805000001
],
[
0,
0,
0
],
[
3.8964021063981553,
2.7551723516636835,
6.748766415000001
]
] |
[
[
3.8964021063981558,
0,
2.2495888050000006
],
[
1.2988007021327188,
3.673563135551578,
2.2495888050000006
],
[
0,
0,
4.49917761
]
] |
[
3,
3,
51,
78
] |
[
1,
1,
1
] | -0.67734
| 0
| 0
| 216
| 216
|
[
"Li",
"Sb",
"Pt"
] |
mp-3591
|
mp-3591
|
NdBRh3
|
# generated using pymatgen
data_NdBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26359800
_cell_length_b 4.26359800
_cell_length_c 4.26359800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBRh3
_chemical_formula_sum 'Nd1 B1 Rh3'
_cell_volume 77.50482669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NdBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26359800
_cell_length_b 4.26359800
_cell_length_c 4.26359800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBRh3
_chemical_formula_sum 'Nd1 B1 Rh3'
_cell_volume 77.50482669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.131799,
2.131799,
2.1317990000000004
],
[
-1.3053504108877643e-16,
2.131799,
2.131799
],
[
2.131799,
2.131799,
2.6107008217755286e-16
],
[
2.131799,
0,
2.131799
]
] |
[
[
4.263598,
0,
2.6107008217755286e-16
],
[
-2.6107008217755286e-16,
4.263598,
2.6107008217755286e-16
],
[
0,
0,
4.263598
]
] |
[
60,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.696288
| 0
| 0
| 221
| 221
|
[
"Nd",
"B",
"Rh"
] |
mp-1213760
|
mp-1213760
|
CeMgRh
|
# generated using pymatgen
data_CeMgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41029996
_cell_length_b 7.41029996
_cell_length_c 4.08123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgRh
_chemical_formula_sum 'Ce3 Mg3 Rh3'
_cell_volume 194.08577458
_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 0.58338900 0.00000000 0.00000000 1
Ce Ce1 1 0.00000000 0.58338900 0.00000000 1
Ce Ce2 1 0.41661100 0.41661100 0.00000000 1
Mg Mg3 1 0.23996800 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.23996800 0.50000000 1
Mg Mg5 1 0.76003200 0.76003200 0.50000000 1
Rh Rh6 1 0.33333300 0.66666700 0.50000000 1
Rh Rh7 1 0.66666700 0.33333300 0.50000000 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CeMgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41029996
_cell_length_b 7.41029996
_cell_length_c 4.08123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMgRh
_chemical_formula_sum 'Ce3 Mg3 Rh3'
_cell_volume 194.08577398
_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 0.58338900 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.58338900 0.00000000 1.0
Ce Ce2 1 0.41661100 0.41661100 0.00000000 1.0
Mg Mg3 1 0.23996800 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.23996800 0.50000000 1.0
Mg Mg5 1 0.76003200 0.76003200 0.50000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.50000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.081234000000001,
2.673604441884253,
1.543606220585765
],
[
2.456987040551043e-15,
6.417508039596295,
0.617937460801917
],
[
1.4333792126000323e-15,
3.743903597712043,
-2.161543766512728
],
[
2.040617000000002,
4.877511470350452,
2.81603251725048
],
[
2.040617000000003,
6.417508039596296,
-1.9269151617612437
],
[
2.0406170000000006,
1.5399965692458437,
-0.8891174406142831
],
[
2.040617000000002,
4.278338693064198,
-2.837501610361189e-8
],
[
2.040617000000001,
2.139169346532099,
3.7051499658124922
],
[
0,
0,
0
]
] |
[
[
4.081234,
0,
2.4990350773356745e-16
],
[
2.456987040551043e-15,
6.417508039596296,
-3.7051500225625236
],
[
0,
0,
7.41029996
]
] |
[
58,
58,
58,
12,
12,
12,
45,
45,
45
] |
[
1,
1,
1
] | -0.553413
| 0
| 0
| 189
| 189
|
[
"Ce",
"Mg",
"Rh"
] |
mp-756032
|
mp-756032
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58448200
_cell_length_b 5.50301354
_cell_length_c 7.65269160
_cell_angle_alpha 87.08522761
_cell_angle_beta 89.07980690
_cell_angle_gamma 88.64423764
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 192.74058175
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.49151300 0.16042300 0.82751900 1
V V2 1 0.50848700 0.83957700 0.17248100 1
V V3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.98204600 0.33108600 0.14981400 1
V V5 1 0.01795400 0.66891400 0.85018600 1
O O6 1 0.79752700 0.03333500 0.26197100 1
O O7 1 0.79797400 0.37071700 0.93256600 1
O O8 1 0.70185400 0.86918700 0.93018200 1
O O9 1 0.68814400 0.19959000 0.60226900 1
O O10 1 0.70775800 0.53002200 0.26747100 1
O O11 1 0.31185600 0.80041000 0.39773100 1
O O12 1 0.29814600 0.13081300 0.06981800 1
O O13 1 0.29224200 0.46997800 0.73252900 1
O O14 1 0.20202600 0.62928300 0.06743400 1
O O15 1 0.20247300 0.96666500 0.73802900 1
F F16 1 0.80901200 0.69679700 0.60823100 1
F F17 1 0.19098800 0.30320300 0.39176900 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58448200
_cell_length_b 5.50301354
_cell_length_c 7.65269160
_cell_angle_alpha 87.08522761
_cell_angle_beta 89.07980690
_cell_angle_gamma 88.64423764
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 192.74058187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1.0
V V1 1 0.49151300 0.16042300 0.82751900 1.0
V V2 1 0.50848700 0.83957700 0.17248100 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.98204600 0.33108600 0.14981400 1.0
V V5 1 0.01795400 0.66891400 0.85018600 1.0
O O6 1 0.79752700 0.03333500 0.26197100 1.0
O O7 1 0.79797400 0.37071700 0.93256600 1.0
O O8 1 0.70185400 0.86918700 0.93018200 1.0
O O9 1 0.68814400 0.19959000 0.60226900 1.0
O O10 1 0.70775800 0.53002200 0.26747100 1.0
O O11 1 0.31185600 0.80041000 0.39773100 1.0
O O12 1 0.29814600 0.13081300 0.06981800 1.0
O O13 1 0.29224200 0.46997800 0.73252900 1.0
O O14 1 0.20202600 0.62928300 0.06743400 1.0
O O15 1 0.20247300 0.96666500 0.73802900 1.0
F F16 1 0.80901200 0.69679700 0.60823100 1.0
F F17 1 0.19098800 0.30320300 0.39176900 1.0
|
[
[
2.354807988241536,
2.747227966900578,
4.00307383956302
],
[
2.2732111156080865,
0.8814371042681829,
6.413826833810197
],
[
2.4364048608749855,
4.613018829532973,
1.592320845315842
],
[
0,
0,
3.8263458
],
[
4.543217444485301,
1.8191374372984894,
1.3114319194422963
],
[
0.1663985319977706,
3.6753184965026664,
6.694715759683743
],
[
3.659967696436655,
0.1831576885532615,
2.0728297067679415
],
[
3.704434120508035,
2.036888220410963,
7.2991291593345755
],
[
3.326500789165685,
4.775709669732826,
7.413295440076067
],
[
3.1794704192317513,
1.0966384598273726,
4.715495222472083
],
[
3.310922487252147,
2.912182522945156,
2.2472984652767423
],
[
1.5301455572513203,
4.397817473973783,
3.2906524566539566
],
[
1.383115187317387,
0.7187462640683306,
0.5928522390499721
],
[
1.3986934892309244,
2.5822734108559997,
5.758849213849297
],
[
1.0051818559750365,
3.4575677133901928,
0.7070185197914641
],
[
1.0496482800464166,
5.311298245247894,
5.933317972358098
],
[
3.7960275852274608,
3.828520411304844,
4.909153279607579
],
[
0.9135883912556109,
1.665935522496312,
3.09699439951846
]
] |
[
[
4.583890760254742,
0,
0.07362544651955945
],
[
0.12572521622832974,
5.494455933801156,
0.2798306326064802
],
[
0,
0,
7.6526916
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.579361
| 0.5584
| 0.027618
| 2
| 2
|
[
"F",
"O",
"V"
] |
mp-1213207
|
mp-1213207
|
Er5Ni2Sb
|
# generated using pymatgen
data_Er5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55829297
_cell_length_b 8.55829297
_cell_length_c 8.55829297
_cell_angle_alpha 127.71109461
_cell_angle_beta 127.71109461
_cell_angle_gamma 77.09351288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ni2Sb
_chemical_formula_sum 'Er10 Ni4 Sb2'
_cell_volume 380.75284814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.00000000 1
Er Er2 1 0.79617300 0.29617300 0.81813300 1
Er Er3 1 0.20382700 0.70382700 0.18186700 1
Er Er4 1 0.47804000 0.97804000 0.18186700 1
Er Er5 1 0.29617300 0.47804000 0.50000000 1
Er Er6 1 0.02196000 0.20382700 0.50000000 1
Er Er7 1 0.52196000 0.02196000 0.81813300 1
Er Er8 1 0.70382700 0.52196000 0.50000000 1
Er Er9 1 0.97804000 0.79617300 0.50000000 1
Ni Ni10 1 0.12639300 0.62639300 0.75278700 1
Ni Ni11 1 0.87360700 0.37360700 0.24721300 1
Ni Ni12 1 0.62639300 0.87360700 0.50000000 1
Ni Ni13 1 0.37360700 0.12639300 0.50000000 1
Sb Sb14 1 0.25000000 0.25000000 0.00000000 1
Sb Sb15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Er5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54218000
_cell_length_b 7.54218000
_cell_length_c 13.38688000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ni2Sb
_chemical_formula_sum 'Er20 Ni8 Sb4'
_cell_volume 761.50569558
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Er Er2 1 0.65906650 0.15906650 0.36289350 1.0
Er Er3 1 0.84093350 0.34093350 0.13710650 1.0
Er Er4 1 0.34093350 0.84093350 0.36289350 1.0
Er Er5 1 0.15906650 0.34093350 0.36289350 1.0
Er Er6 1 0.65906650 0.84093350 0.13710650 1.0
Er Er7 1 0.15906650 0.65906650 0.13710650 1.0
Er Er8 1 0.34093350 0.15906650 0.13710650 1.0
Er Er9 1 0.84093350 0.65906650 0.36289350 1.0
Er Er10 1 0.50000000 0.50000000 0.00000000 1.0
Er Er11 1 0.00000000 0.00000000 0.00000000 1.0
Er Er12 1 0.15906650 0.65906650 0.86289350 1.0
Er Er13 1 0.34093350 0.84093350 0.63710650 1.0
Er Er14 1 0.84093350 0.34093350 0.86289350 1.0
Er Er15 1 0.65906650 0.84093350 0.86289350 1.0
Er Er16 1 0.15906650 0.34093350 0.63710650 1.0
Er Er17 1 0.65906650 0.15906650 0.63710650 1.0
Er Er18 1 0.84093350 0.65906650 0.63710650 1.0
Er Er19 1 0.34093350 0.15906650 0.86289350 1.0
Ni Ni20 1 0.62639350 0.12639350 0.00000000 1.0
Ni Ni21 1 0.87360650 0.37360650 0.50000000 1.0
Ni Ni22 1 0.62639350 0.87360650 0.50000000 1.0
Ni Ni23 1 0.37360650 0.12639350 0.50000000 1.0
Ni Ni24 1 0.12639350 0.62639350 0.50000000 1.0
Ni Ni25 1 0.37360650 0.87360650 0.00000000 1.0
Ni Ni26 1 0.12639350 0.37360650 0.00000000 1.0
Ni Ni27 1 0.87360650 0.62639350 0.00000000 1.0
Sb Sb28 1 0.00000000 0.00000000 0.25000000 1.0
Sb Sb29 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb30 1 0.50000000 0.50000000 0.75000000 1.0
Sb Sb31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.5696081733591027,
3.2855242706005905,
-3.323354278090779
],
[
3.795026950519993,
6.426748315236404,
-3.549543173699059
],
[
1.3441893961982117,
0.1443002259647775,
5.461127587517499
],
[
2.753429328280851,
1.946167159593177,
-0.2261888954334936
],
[
0.7064506729153139,
5.231691430193769,
-1.2834575623130062
],
[
-0.7027892591673252,
3.429824496565369,
4.403858920637987
],
[
2.3857870184373544,
4.624881381608003,
2.137773309251933
],
[
4.432765673802891,
1.3393571110074134,
3.1950419761314466
],
[
5.8420056058855305,
3.141224044635812,
-2.492274506819547
],
[
0.24628415995321296,
2.4549831612840087,
6.8966105958971236
],
[
4.892932186764992,
4.116065379917172,
-4.985026182078683
],
[
4.034815595211113,
0.8305345382680402,
-2.501774573346579
],
[
1.104400751507091,
5.740514002933141,
4.413358987165019
],
[
1.2848040866795514,
1.6427621353002952,
2.6174693459546097
],
[
3.8544122600386537,
4.928286405900885,
-0.7058849321361693
]
] |
[
[
6.770509247000719,
0,
-3.323354277610247
],
[
-1.631292900282514,
6.571048541201182,
-3.3233542785713115
],
[
0,
0,
8.558292969999998
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
51,
51
] |
[
1,
1,
1
] | -0.571771
| 0
| 0
| 140
| 140
|
[
"Er",
"Ni",
"Sb"
] |
mp-644271
|
mp-644271
|
LiHS
|
# generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94442929
_cell_length_b 3.94442929
_cell_length_c 6.17469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.11781773
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHS
_chemical_formula_sum 'Li2 H2 S2'
_cell_volume 96.05077040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50157900 0.50157900 0.00000000 1
Li Li1 1 0.50157900 0.50157900 0.50000000 1
H H2 1 0.13329400 0.98381500 0.75000000 1
H H3 1 0.98381500 0.13329400 0.25000000 1
S S4 1 0.99879000 0.47494400 0.25000000 1
S S5 1 0.47494400 0.99879000 0.75000000 1
|
# generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52358600
_cell_length_b 5.63241400
_cell_length_c 6.17469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHS
_chemical_formula_sum 'Li4 H4 S4'
_cell_volume 192.10154058
_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 0.50157900 0.00000000 0.00000000 1.0
Li Li1 1 0.50157900 0.00000000 0.50000000 1.0
Li Li2 1 0.00157900 0.50000000 0.00000000 1.0
Li Li3 1 0.00157900 0.50000000 0.50000000 1.0
H H4 1 0.55855450 0.57473950 0.75000000 1.0
H H5 1 0.55855450 0.42526050 0.25000000 1.0
H H6 1 0.05855450 0.07473950 0.75000000 1.0
H H7 1 0.05855450 0.92526050 0.25000000 1.0
S S8 1 0.73686700 0.26192300 0.25000000 1.0
S S9 1 0.73686700 0.73807700 0.75000000 1.0
S S10 1 0.23686700 0.76192300 0.25000000 1.0
S S11 1 0.23686700 0.23807700 0.75000000 1.0
|
[
[
1.9398467181650632,
1.978066388886454,
6.17469
],
[
1.9398467181650632,
1.978066388886454,
3.0873450000000005
],
[
3.870331814575506,
0.5256687007235771,
1.5436724999999996
],
[
0.45006482779320484,
3.8798502018272836,
4.6310175000000005
],
[
1.7965267781260323,
3.938906789470655,
4.6310175000000005
],
[
3.903109895953765,
1.8730265082933857,
1.5436725000000004
]
] |
[
[
3.94442929,
0,
2.4152663522307834e-16
],
[
-0.07694935530364465,
3.9436786406258126,
2.4152663522307834e-16
],
[
0,
0,
6.17469
]
] |
[
3,
3,
1,
1,
16,
16
] |
[
1,
1,
1
] | -0.935265
| 3.4984
| 0.00023
| 40
| 40
|
[
"Li",
"H",
"S"
] |
mp-1216685
|
mp-1216685
|
TmAl7Fe5
|
# generated using pymatgen
data_TmAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59324463
_cell_length_b 6.59324463
_cell_length_c 6.59324463
_cell_angle_alpha 135.26047243
_cell_angle_beta 98.46952324
_cell_angle_gamma 98.18690087
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl7Fe5
_chemical_formula_sum 'Tm1 Al7 Fe5'
_cell_volume 186.56079605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99494300 0.00000000 0.99494300 1
Al Al1 1 0.33951500 0.00000000 0.33951500 1
Al Al2 1 0.66155500 0.00000000 0.66155500 1
Al Al3 1 0.66650200 0.65793700 0.00856500 1
Al Al4 1 0.35062800 0.34206300 0.00856500 1
Al Al5 1 0.22525200 0.50000000 0.72525200 1
Al Al6 1 0.20447900 0.70942000 0.49505900 1
Al Al7 1 0.78563900 0.29058000 0.49505900 1
Fe Fe8 1 0.50090200 0.99694200 0.99906700 1
Fe Fe9 1 0.50090200 0.50183500 0.50396000 1
Fe Fe10 1 0.00212500 0.49816500 0.99906700 1
Fe Fe11 1 0.00212500 0.00305800 0.50396000 1
Fe Fe12 1 0.76543300 0.50000000 0.26543300 1
|
# generated using pymatgen
data_TmAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01854600
_cell_length_b 8.61026600
_cell_length_c 8.63487200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl7Fe5
_chemical_formula_sum 'Tm2 Al14 Fe10'
_cell_volume 373.12159212
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50505700 0.50000000 1.0
Tm Tm1 1 0.00000000 0.00505700 0.00000000 1.0
Al Al2 1 0.50000000 0.16048500 0.50000000 1.0
Al Al3 1 0.50000000 0.83844500 0.50000000 1.0
Al Al4 1 0.00000000 0.99143500 0.65793700 1.0
Al Al5 1 0.00000000 0.99143500 0.34206300 1.0
Al Al6 1 0.00000000 0.27474800 0.50000000 1.0
Al Al7 1 0.50000000 0.00494100 0.20942000 1.0
Al Al8 1 0.50000000 0.00494100 0.79058000 1.0
Al Al9 1 0.00000000 0.66048500 0.00000000 1.0
Al Al10 1 0.00000000 0.33844500 0.00000000 1.0
Al Al11 1 0.50000000 0.49143500 0.15793700 1.0
Al Al12 1 0.50000000 0.49143500 0.84206300 1.0
Al Al13 1 0.50000000 0.77474800 0.00000000 1.0
Al Al14 1 0.00000000 0.50494100 0.70942000 1.0
Al Al15 1 0.00000000 0.50494100 0.29058000 1.0
Fe Fe16 1 0.24755350 0.24848650 0.74938850 1.0
Fe Fe17 1 0.75244650 0.24848650 0.74938850 1.0
Fe Fe18 1 0.24755350 0.24848650 0.25061150 1.0
Fe Fe19 1 0.75244650 0.24848650 0.25061150 1.0
Fe Fe20 1 0.00000000 0.73456700 0.50000000 1.0
Fe Fe21 1 0.74755350 0.74848650 0.24938850 1.0
Fe Fe22 1 0.25244650 0.74848650 0.24938850 1.0
Fe Fe23 1 0.74755350 0.74848650 0.75061150 1.0
Fe Fe24 1 0.25244650 0.74848650 0.75061150 1.0
Fe Fe25 1 0.50000000 0.23456700 0.00000000 1.0
|
[
[
4.629184385397395,
0.030832824288052573,
1.9384016961745432
],
[
3.112641370388044,
4.027015612002074,
5.623329149256073
],
[
3.857784258018129,
2.063518927460945,
3.8127656136879007
],
[
1.5508796872469273,
3.9592590020924194,
2.8248852235038386
],
[
0.8158205272951818,
2.033356779596006,
4.610947109872671
],
[
5.168699940002952,
4.723683795040589,
7.220720319554691
],
[
2.7963439394264125,
1.3069715339551646,
6.39187516157224
],
[
4.148740722313121,
4.850337989016409,
3.105793604109105
],
[
6.958674881986823,
6.084102142859521,
6.135763907641321
],
[
4.660940045256678,
6.084102142859521,
5.1901242007712485
],
[
5.7979886506944345,
3.0430296493016673,
8.956023218307557
],
[
3.5002538139642896,
3.0430296493016673,
8.010383511437484
],
[
1.7776966581956748,
1.4301686958227524,
2.2737606758972797
]
] |
[
[
4.640885377767118,
0,
1.9099703839171576
],
[
2.3270644622594623,
6.097058391942398,
0.9388954706236924
],
[
0,
0,
6.59324463
]
] |
[
69,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.399473
| 0
| 0.011888
| 44
| 44
|
[
"Al",
"Fe",
"Tm"
] |
mp-1225828
|
mp-1225828
|
Eu2(AlAg)5
|
# generated using pymatgen
data_Eu2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51762300
_cell_length_b 5.53266100
_cell_length_c 9.84327000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2(AlAg)5
_chemical_formula_sum 'Eu2 Al5 Ag5'
_cell_volume 246.02738153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.74955500 0.25082800 1
Al Al4 1 0.50000000 0.25044500 0.74917200 1
Al Al5 1 0.50000000 0.25044500 0.25082800 1
Al Al6 1 0.50000000 0.74955500 0.74917200 1
Ag Ag7 1 0.00000000 0.50000000 0.32469600 1
Ag Ag8 1 0.00000000 0.00000000 0.83302200 1
Ag Ag9 1 0.00000000 0.00000000 0.16697800 1
Ag Ag10 1 0.00000000 0.50000000 0.67530400 1
Ag Ag11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51762300
_cell_length_b 5.53266100
_cell_length_c 9.84327000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2(AlAg)5
_chemical_formula_sum 'Eu2 Al5 Ag5'
_cell_volume 246.02738153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.74955500 0.25082800 1.0
Al Al4 1 0.50000000 0.25044500 0.74917200 1.0
Al Al5 1 0.50000000 0.25044500 0.25082800 1.0
Al Al6 1 0.50000000 0.74955500 0.74917200 1.0
Ag Ag7 1 0.00000000 0.50000000 0.32469600 1.0
Ag Ag8 1 0.00000000 0.00000000 0.83302200 1.0
Ag Ag9 1 0.00000000 0.00000000 0.16697800 1.0
Ag Ag10 1 0.00000000 0.50000000 0.67530400 1.0
Ag Ag11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.6938888961043485e-16,
2.7663305,
1.6938888961043485e-16
],
[
0,
0,
4.921635
],
[
2.2588115,
0,
1.383123136676116e-16
],
[
2.2588114999999998,
4.147033715855,
2.4689677275600004
],
[
2.2588115,
1.385627284145,
7.37430227244
],
[
2.2588115,
1.385627284145,
2.4689677275600004
],
[
2.2588114999999998,
4.147033715855,
7.3743022724400005
],
[
-1.6938888961043485e-16,
2.7663305,
3.19607039592
],
[
0,
0,
8.19966046194
],
[
0,
0,
1.64360953806
],
[
-1.6938888961043485e-16,
2.7663305,
6.647199604080001
],
[
2.2588115,
2.7663305,
4.921635
]
] |
[
[
4.517623,
0,
2.766246273352232e-16
],
[
-3.387777792208697e-16,
5.532661,
3.387777792208697e-16
],
[
0,
0,
9.84327
]
] |
[
63,
63,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.294662
| 0
| 0.002103
| 47
| 47
|
[
"Ag",
"Al",
"Eu"
] |
mp-1227246
|
mp-1227246
|
CaCuSi
|
# generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12145754
_cell_length_b 4.12133103
_cell_length_c 4.08101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.01503107
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuSi
_chemical_formula_sum 'Ca1 Cu1 Si1'
_cell_volume 60.04164631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99975900 0.00003300 0.00000000 1
Cu Cu1 1 0.66696800 0.66618300 0.50000000 1
Si Si2 1 0.33317300 0.33378400 0.50000000 1
|
# generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12139429
_cell_length_b 4.12139429
_cell_length_c 4.08101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuSi
_chemical_formula_sum 'Ca1 Cu1 Si1'
_cell_volume 60.03255571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Si Si2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
-7.213211828942663e-21,
0.00011780068888411162,
0.0009253002068352213
],
[
2.040506,
2.378085343117701,
0.00042073631714873474
],
[
2.0405059999999997,
1.1915147011664942,
2.0607945490516406
]
] |
[
[
4.081012,
0,
2.4988991415409693e-16
],
[
-2.1858217663527345e-16,
3.5697178449730793,
-2.059729100178377
],
[
0,
0,
4.12145754
]
] |
[
20,
29,
14
] |
[
1,
1,
1
] | -0.356352
| 0
| 0.006478
| 187
| 187
|
[
"Ca",
"Cu",
"Si"
] |
mp-1225713
|
mp-1225713
|
Gd(Co5Mo)2
|
# generated using pymatgen
data_Gd(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69991800
_cell_length_b 6.44717407
_cell_length_c 6.44717407
_cell_angle_alpha 97.69107100
_cell_angle_beta 111.37647203
_cell_angle_gamma 68.62352797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(Co5Mo)2
_chemical_formula_sum 'Gd1 Co10 Mo2'
_cell_volume 169.40254416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.71239700 0.78760300 0.21239700 1
Co Co2 1 0.28760300 0.21239700 0.78760300 1
Co Co3 1 0.50000000 0.77967900 0.77967900 1
Co Co4 1 0.50000000 0.22032100 0.22032100 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Co Co7 1 0.50000000 0.50000000 0.00000000 1
Co Co8 1 0.00000000 0.50000000 0.00000000 1
Co Co9 1 0.64081800 0.35918200 0.64081800 1
Co Co10 1 0.35918200 0.64081800 0.35918200 1
Mo Mo11 1 0.00000000 0.35813400 0.35813400 1
Mo Mo12 1 0.00000000 0.64186600 0.64186600 1
|
# generated using pymatgen
data_Gd(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69991800
_cell_length_b 8.48565800
_cell_length_c 8.49521000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(Co5Mo)2
_chemical_formula_sum 'Gd2 Co20 Mo4'
_cell_volume 338.80508852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.00000000 0.50000000 0.71239700 1.0
Co Co3 1 0.00000000 0.50000000 0.28760300 1.0
Co Co4 1 0.50000000 0.77967900 0.00000000 1.0
Co Co5 1 0.50000000 0.22032100 0.00000000 1.0
Co Co6 1 0.75000000 0.75000000 0.75000000 1.0
Co Co7 1 0.25000000 0.75000000 0.75000000 1.0
Co Co8 1 0.25000000 0.75000000 0.25000000 1.0
Co Co9 1 0.75000000 0.75000000 0.25000000 1.0
Co Co10 1 0.50000000 0.50000000 0.14081800 1.0
Co Co11 1 0.50000000 0.50000000 0.85918200 1.0
Co Co12 1 0.50000000 0.00000000 0.21239700 1.0
Co Co13 1 0.50000000 0.00000000 0.78760300 1.0
Co Co14 1 0.00000000 0.27967900 0.50000000 1.0
Co Co15 1 0.00000000 0.72032100 0.50000000 1.0
Co Co16 1 0.25000000 0.25000000 0.25000000 1.0
Co Co17 1 0.75000000 0.25000000 0.25000000 1.0
Co Co18 1 0.75000000 0.25000000 0.75000000 1.0
Co Co19 1 0.25000000 0.25000000 0.75000000 1.0
Co Co20 1 0.00000000 0.00000000 0.64081800 1.0
Co Co21 1 0.00000000 0.00000000 0.35918200 1.0
Mo Mo22 1 0.00000000 0.35813400 0.00000000 1.0
Mo Mo23 1 0.00000000 0.64186600 0.00000000 1.0
Mo Mo24 1 0.50000000 0.85813400 0.50000000 1.0
Mo Mo25 1 0.50000000 0.14186600 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.9137415483161897,
4.728485354539231,
2.8955726044767616
],
[
2.6536050860609164,
1.275155254421414,
6.1149526960600165
],
[
4.8606366378112975,
4.680912506353827,
6.923631527824041
],
[
1.7067099965658092,
1.322728102606818,
2.0868937727127386
],
[
4.376589823329805,
0,
4.936680938917806
],
[
2.1882949116649026,
0,
4.080133986753188
],
[
3.283673317188553,
3.001820304480322,
1.28167561567982
],
[
5.471968228853456,
3.001820304480322,
2.138222567844438
],
[
0.7868804129055917,
2.156399641207702,
4.43686231989939
],
[
5.780466221471515,
3.8472409677529424,
4.573662980637388
],
[
3.5937687033090233,
2.1501078258495117,
3.713035027645582
],
[
2.9735779310680837,
3.8535327831111332,
5.2974902728911974
]
] |
[
[
4.376589823329805,
0,
1.713093904329236
],
[
2.1907568110473012,
6.003640608960644,
0.850257327030404
],
[
0,
0,
6.447174069177139
]
] |
[
64,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] |
[
1,
1,
1
] | -0.025174
| 0
| 0.037214
| 71
| 71
|
[
"Co",
"Gd",
"Mo"
] |
mp-759421
|
mp-759421
|
Li3VF7
|
# generated using pymatgen
data_Li3VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80731696
_cell_length_b 5.80731696
_cell_length_c 5.80731708
_cell_angle_alpha 63.76151931
_cell_angle_beta 63.76151931
_cell_angle_gamma 63.76151663
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3VF7
_chemical_formula_sum 'Li3 V1 F7'
_cell_volume 149.98294220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37654200 0.37654200 0.89027200 1
Li Li1 1 0.89027200 0.37654200 0.37654200 1
Li Li2 1 0.37654200 0.89027200 0.37654200 1
V V3 1 0.00173100 0.00173100 0.00173100 1
F F4 1 0.22005200 0.22005200 0.78110000 1
F F5 1 0.78110000 0.22005200 0.22005200 1
F F6 1 0.77009200 0.22258000 0.77009200 1
F F7 1 0.24734600 0.24734600 0.24734600 1
F F8 1 0.22258000 0.77009200 0.77009200 1
F F9 1 0.77009200 0.77009200 0.22258000 1
F F10 1 0.22005200 0.78110000 0.22005200 1
|
# generated using pymatgen
data_Li3VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13430615
_cell_length_b 6.13430615
_cell_length_c 13.80707206
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3VF7
_chemical_formula_sum 'Li9 V3 F21'
_cell_volume 449.94881994
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.16209000 0.32418000 0.21445200 1.0
Li Li1 1 0.67582000 0.83791000 0.21445200 1.0
Li Li2 1 0.16209000 0.83791000 0.21445200 1.0
Li Li3 1 0.82875667 0.65751333 0.54778533 1.0
Li Li4 1 0.34248667 0.17124333 0.54778533 1.0
Li Li5 1 0.82875667 0.17124333 0.54778533 1.0
Li Li6 1 0.49542333 0.99084667 0.88111867 1.0
Li Li7 1 0.00915333 0.50457667 0.88111867 1.0
Li Li8 1 0.49542333 0.50457667 0.88111867 1.0
V V9 1 0.33333333 0.66666667 0.66839767 1.0
V V10 1 0.00000000 0.00000000 0.00173100 1.0
V V11 1 0.66666667 0.33333333 0.33506433 1.0
F F12 1 0.14631733 0.29263467 0.07373467 1.0
F F13 1 0.70736533 0.85368267 0.07373467 1.0
F F14 1 0.51583733 0.48416267 0.25425467 1.0
F F15 1 0.33333333 0.66666667 0.91401267 1.0
F F16 1 0.96832533 0.48416267 0.25425467 1.0
F F17 1 0.51583733 0.03167467 0.25425467 1.0
F F18 1 0.14631733 0.85368267 0.07373467 1.0
F F19 1 0.81298400 0.62596800 0.40706800 1.0
F F20 1 0.37403200 0.18701600 0.40706800 1.0
F F21 1 0.18250400 0.81749600 0.58758800 1.0
F F22 1 0.00000000 0.00000000 0.24734600 1.0
F F23 1 0.63499200 0.81749600 0.58758800 1.0
F F24 1 0.18250400 0.36500800 0.58758800 1.0
F F25 1 0.81298400 0.18701600 0.40706800 1.0
F F26 1 0.47965067 0.95930133 0.74040133 1.0
F F27 1 0.04069867 0.52034933 0.74040133 1.0
F F28 1 0.84917067 0.15082933 0.92092133 1.0
F F29 1 0.66666667 0.33333333 0.58067933 1.0
F F30 1 0.30165867 0.15082933 0.92092133 1.0
F F31 1 0.84917067 0.69834133 0.92092133 1.0
F F32 1 0.47965067 0.52034933 0.74040133 1.0
|
[
[
4.243161696647992,
3.091178820806096,
3.838636490041427
],
[
3.422781362948877,
0.5440444579256525,
5.503046517519355
],
[
1.5671726543522968,
3.091178820806096,
5.503046517519355
],
[
6.7940691814863134,
4.949536280338499,
10.923302869634348
],
[
5.308209180052558,
3.8670748293069828,
5.276197607393025
],
[
4.412266281134408,
1.085332201807426,
7.093911030974353
],
[
4.41667685948186,
1.1399111733811866,
3.9214264339817273
],
[
5.12245030720417,
3.7317479352177547,
8.23572363565509
],
[
2.439046518133037,
3.854540705021148,
3.9214264339817273
],
[
1.5647193866354214,
1.1399111733811866,
5.695285198244074
],
[
2.385743487564451,
3.8670748293069823,
7.093911030974353
]
] |
[
[
5.208940576364424,
0,
2.5674634069072706
],
[
1.5969095316588784,
4.958118783953523,
2.567463406907271
],
[
0,
0,
5.80731708
]
] |
[
3,
3,
3,
23,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.101092
| 1.9246
| 0.052707
| 160
| 160
|
[
"F",
"Li",
"V"
] |
mp-1026909
|
mp-1026909
|
Mo3W(SeS)4
|
# generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25674037
_cell_length_b 3.25674037
_cell_length_c 36.86892000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000750
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 338.65484243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09389800 1
Mo Mo1 1 0.33333300 0.66666700 0.46962600 1
Mo Mo2 1 0.66666700 0.33333300 0.28180400 1
W W3 1 0.66666700 0.33333300 0.65754300 1
Se Se4 1 0.33333300 0.66666700 0.70387200 1
Se Se5 1 0.66666700 0.33333300 0.04788600 1
Se Se6 1 0.66666700 0.33333300 0.13996000 1
Se Se7 1 0.33333300 0.66666700 0.61121900 1
S S8 1 0.33333300 0.66666700 0.32366000 1
S S9 1 0.66666700 0.33333300 0.42781900 1
S S10 1 0.66666700 0.33333300 0.51150800 1
S S11 1 0.33333300 0.66666700 0.23995300 1
|
# generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25674037
_cell_length_b 3.25674037
_cell_length_c 36.86892000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 338.65486817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.09389800 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46962600 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28180400 1.0
W W3 1 0.66666667 0.33333333 0.65754300 1.0
Se Se4 1 0.33333333 0.66666667 0.70387200 1.0
Se Se5 1 0.66666667 0.33333333 0.04788600 1.0
Se Se6 1 0.66666667 0.33333333 0.13996000 1.0
Se Se7 1 0.33333333 0.66666667 0.61121900 1.0
S S8 1 0.33333333 0.66666667 0.32366000 1.0
S S9 1 0.66666667 0.33333333 0.42781900 1.0
S S10 1 0.66666667 0.33333333 0.51150800 1.0
S S11 1 0.33333333 0.66666667 0.23995300 1.0
|
[
[
1.6283700004039463,
0.9401400001756351,
33.407002149840004
],
[
1.6283700004039463,
0.9401400001756351,
19.55431657608
],
[
-4.650872282881199e-17,
1.8802800003512705,
26.479110868320003
],
[
-4.650872282881199e-17,
1.8802800003512705,
12.626019736440002
],
[
1.6283700004039463,
0.9401400001756351,
10.91791954176
],
[
-4.650872282881199e-17,
1.8802800003512705,
35.103414896880004
],
[
-4.650872282881199e-17,
1.8802800003512705,
31.708745956800005
],
[
1.6283700004039463,
0.9401400001756351,
14.333935586520003
],
[
1.6283700004039463,
0.9401400001756351,
24.9359253528
],
[
-4.650872282881199e-17,
1.8802800003512705,
21.095695514520003
],
[
-4.650872282881199e-17,
1.8802800003512705,
18.010172468640004
],
[
1.6283700004039463,
0.9401400001756351,
28.022112039240003
]
] |
[
[
3.2567400008078917,
0,
9.22559357705161e-16
],
[
-1.628370000403946,
2.8204200005269056,
1.9941783348872334e-16
],
[
0,
0,
36.86892
]
] |
[
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.052122
| 0.5805
| 0.075752
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-20651
|
mp-20651
|
TmFeO3
|
# generated using pymatgen
data_TmFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27251600
_cell_length_b 5.61182200
_cell_length_c 7.67266200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFeO3
_chemical_formula_sum 'Tm4 Fe4 O12'
_cell_volume 227.02195563
_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 0.02110800 0.92838900 0.75000000 1
Tm Tm1 1 0.52110800 0.57161100 0.25000000 1
Tm Tm2 1 0.47889200 0.42838900 0.75000000 1
Tm Tm3 1 0.97889200 0.07161100 0.25000000 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.68892500 0.30800300 0.43632800 1
O O9 1 0.18892500 0.19199700 0.56367200 1
O O10 1 0.81107500 0.80800300 0.06367200 1
O O11 1 0.31107500 0.69199700 0.93632800 1
O O12 1 0.31107500 0.69199700 0.56367200 1
O O13 1 0.81107500 0.80800300 0.43632800 1
O O14 1 0.18892500 0.19199700 0.93632800 1
O O15 1 0.68892500 0.30800300 0.06367200 1
O O16 1 0.12506700 0.45108000 0.25000000 1
O O17 1 0.62506700 0.04892000 0.75000000 1
O O18 1 0.37493300 0.95108000 0.25000000 1
O O19 1 0.87493300 0.54892000 0.75000000 1
|
# generated using pymatgen
data_TmFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27251600
_cell_length_b 5.61182200
_cell_length_c 7.67266200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFeO3
_chemical_formula_sum 'Tm4 Fe4 O12'
_cell_volume 227.02195563
_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 0.02110800 0.92838900 0.75000000 1.0
Tm Tm1 1 0.52110800 0.57161100 0.25000000 1.0
Tm Tm2 1 0.47889200 0.42838900 0.75000000 1.0
Tm Tm3 1 0.97889200 0.07161100 0.25000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.68892500 0.30800300 0.43632800 1.0
O O9 1 0.18892500 0.19199700 0.56367200 1.0
O O10 1 0.81107500 0.80800300 0.06367200 1.0
O O11 1 0.31107500 0.69199700 0.93632800 1.0
O O12 1 0.31107500 0.69199700 0.56367200 1.0
O O13 1 0.81107500 0.80800300 0.43632800 1.0
O O14 1 0.18892500 0.19199700 0.93632800 1.0
O O15 1 0.68892500 0.30800300 0.06367200 1.0
O O16 1 0.12506700 0.45108000 0.25000000 1.0
O O17 1 0.62506700 0.04892000 0.75000000 1.0
O O18 1 0.37493300 0.95108000 0.25000000 1.0
O O19 1 0.87493300 0.54892000 0.75000000 1.0
|
[
[
0.11129226772799967,
5.209953814758,
5.7544965
],
[
2.747550267728,
3.207779185242,
1.9181655000000004
],
[
2.5249657322720003,
2.404042814758,
5.7544965
],
[
5.161223732272,
0.40186818524199996,
1.9181655000000004
],
[
-1.7181249624211745e-16,
2.805911,
3.836331
],
[
2.636258,
0,
3.836331
],
[
2.636258,
0,
1.6142424607133017e-16
],
[
-1.7181249624211745e-16,
2.805911,
1.7181249624211745e-16
],
[
3.6323680853000004,
1.7284580114660002,
3.347797265136
],
[
0.9961100853,
1.077452988534,
4.324864734864
],
[
4.276405914700001,
4.5343690114660005,
0.4885337348640006
],
[
1.6401479146999998,
3.883363988534,
7.184128265136001
],
[
1.6401479146999998,
3.883363988534,
4.324864734864
],
[
4.276405914700001,
4.5343690114660005,
3.3477972651360006
],
[
0.9961100853,
1.077452988534,
7.184128265136001
],
[
3.6323680853000004,
1.7284580114660002,
0.48853373486400037
],
[
0.659417758572,
2.53138066776,
1.9181655000000002
],
[
3.2956757585720005,
0.27453033224,
5.7544965
],
[
1.976840241428,
5.337291667760001,
1.9181655000000004
],
[
4.613098241428,
3.08044133224,
5.7544965
]
] |
[
[
5.272516,
0,
3.2284849214266034e-16
],
[
-3.436249924842349e-16,
5.611822,
3.436249924842349e-16
],
[
0,
0,
7.672662
]
] |
[
69,
69,
69,
69,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.875612
| 1.6059
| 0.024306
| 62
| 62
|
[
"Fe",
"O",
"Tm"
] |
mp-1226694
|
mp-1226694
|
CeY(AlPd)2
|
# generated using pymatgen
data_CeY(AlPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14127200
_cell_length_b 7.22149800
_cell_length_c 12.37029683
_cell_angle_alpha 89.70332760
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeY(AlPd)2
_chemical_formula_sum 'Ce3 Y3 Al6 Pd6'
_cell_volume 369.94345666
_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 0.50000000 0.92013700 0.49942400 1
Ce Ce1 1 0.50000000 0.42112300 0.00103400 1
Ce Ce2 1 0.50000000 0.78895500 0.78915300 1
Y Y3 1 0.50000000 0.29063200 0.29219500 1
Y Y4 1 0.50000000 0.29131800 0.70791800 1
Y Y5 1 0.50000000 0.79068600 0.20907000 1
Al Al6 1 0.00000000 0.76972300 0.00187900 1
Al Al7 1 0.00000000 0.26808300 0.49931000 1
Al Al8 1 0.00000000 0.61387400 0.61637500 1
Al Al9 1 0.00000000 0.11660000 0.11992300 1
Al Al10 1 0.00000000 0.11984900 0.88166800 1
Al Al11 1 0.00000000 0.61502500 0.38017600 1
Pd Pd12 1 0.00000000 0.99405100 0.66500200 1
Pd Pd13 1 0.00000000 0.49678100 0.16523600 1
Pd Pd14 1 0.00000000 0.50197900 0.83623100 1
Pd Pd15 1 0.00000000 0.99748000 0.33587900 1
Pd Pd16 1 0.50000000 0.00161600 0.99938500 1
Pd Pd17 1 0.50000000 0.50228600 0.50014200 1
|
# generated using pymatgen
data_CeY(AlPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22149800
_cell_length_b 4.14127200
_cell_length_c 12.37029683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29667240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeY(AlPd)2
_chemical_formula_sum 'Ce3 Y3 Al6 Pd6'
_cell_volume 369.94345671
_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 0.07986300 0.50000000 0.49942400 1.0
Ce Ce1 1 0.57887700 0.50000000 0.00103400 1.0
Ce Ce2 1 0.21104500 0.50000000 0.78915300 1.0
Y Y3 1 0.70936800 0.50000000 0.29219500 1.0
Y Y4 1 0.70868200 0.50000000 0.70791800 1.0
Y Y5 1 0.20931400 0.50000000 0.20907000 1.0
Al Al6 1 0.23027700 0.00000000 0.00187900 1.0
Al Al7 1 0.73191700 0.00000000 0.49931000 1.0
Al Al8 1 0.38612600 0.00000000 0.61637500 1.0
Al Al9 1 0.88340000 0.00000000 0.11992300 1.0
Al Al10 1 0.88015100 0.00000000 0.88166800 1.0
Al Al11 1 0.38497500 0.00000000 0.38017600 1.0
Pd Pd12 1 0.00594900 0.00000000 0.66500200 1.0
Pd Pd13 1 0.50321900 0.00000000 0.16523600 1.0
Pd Pd14 1 0.49802100 0.00000000 0.83623100 1.0
Pd Pd15 1 0.00252000 0.00000000 0.33587900 1.0
Pd Pd16 1 0.99838400 0.50000000 0.99938500 1.0
Pd Pd17 1 0.49771400 0.50000000 0.50014200 1.0
|
[
[
2.0706359999999995,
6.644678429812095,
6.212428979591957
],
[
2.070636,
3.041098134731849,
0.028537560638782537
],
[
2.0706359999999995,
5.697360578470817,
9.791557539267881
],
[
2.070636,
2.0987702716151495,
3.6254062233170035
],
[
2.070636,
2.103724152833763,
8.768048783356326
],
[
2.0706359999999995,
5.709860823936443,
2.615823368957688
],
[
-3.4035865071277864e-16,
5.558478590721008,
0.05202534784153085
],
[
-1.1854182369376234e-16,
1.935934896107119,
6.186637096778764
],
[
-2.7144482670734314e-16,
4.43303043614426,
7.647695747152622
],
[
-5.155857194485547e-17,
0.8420153791403784,
1.4878430257115915
],
[
-5.2995225463284594e-17,
0.8654777116174546,
10.910976271415837
],
[
-2.7195377967739915e-16,
4.441342268917764,
4.725887044511614
],
[
-4.395527444284351e-16,
7.178441077614686,
8.263441787857243
],
[
-2.1966825839911873e-16,
3.587454906215577,
2.0625940522899966
],
[
-2.2196672715528818e-16,
3.6249917496184216,
10.363195737876438
],
[
-4.410689909395749e-16,
7.203203262306558,
4.1922208017912155
],
[
2.070636,
0.011669784328394953,
12.36274952308464
],
[
2.0706359999999995,
3.6272087197847696,
6.205686525953552
]
] |
[
[
4.141272,
0,
2.535797749599279e-16
],
[
-4.421832928375255e-16,
7.221401193313708,
0.03739210092196914
],
[
0,
0,
12.37029683
]
] |
[
58,
58,
58,
39,
39,
39,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.826594
| 0
| 0.006499
| 6
| 6
|
[
"Al",
"Ce",
"Pd",
"Y"
] |
mp-865354
|
mp-865354
|
Tm2IrPd
|
# generated using pymatgen
data_Tm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83928608
_cell_length_b 4.83928608
_cell_length_c 4.83928608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2IrPd
_chemical_formula_sum 'Tm2 Ir1 Pd1'
_cell_volume 80.13622700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84378401
_cell_length_b 6.84378401
_cell_length_c 6.84378401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2IrPd
_chemical_formula_sum 'Tm8 Ir4 Pd4'
_cell_volume 320.54490892
_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 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.190944681460413,
2.9634454038383535,
7.2589291199999995
],
[
1.396981560486806,
0.9878151346127845,
2.4196430400000004
],
[
2.793963120973609,
1.9756302692255685,
4.839286079999999
],
[
0,
0,
0
]
] |
[
[
4.190944681460413,
0,
2.4196430399999995
],
[
1.3969815604868034,
3.951260538451138,
2.41964304
],
[
0,
0,
4.839286079999999
]
] |
[
69,
69,
77,
46
] |
[
1,
1,
1
] | -0.989592
| 0
| 0
| 225
| 225
|
[
"Ir",
"Pd",
"Tm"
] |
mp-672394
|
mp-672394
|
YbIn4Ni
|
# generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41762500
_cell_length_b 4.40481500
_cell_length_c 8.63826292
_cell_angle_alpha 75.30229609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn4Ni
_chemical_formula_sum 'Yb2 In8 Ni2'
_cell_volume 273.00477293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74686600 0.12390400 0.74543200 1
Yb Yb1 1 0.24686600 0.87609600 0.25456800 1
In In2 1 0.75228100 0.93462500 0.14112600 1
In In3 1 0.54481900 0.32072100 0.36958000 1
In In4 1 0.25228100 0.06537500 0.85887400 1
In In5 1 0.94995200 0.31777200 0.37151000 1
In In6 1 0.44995200 0.68222800 0.62849000 1
In In7 1 0.99846500 0.50054600 0.99667500 1
In In8 1 0.49846500 0.49945400 0.00332500 1
In In9 1 0.04481900 0.67927900 0.63042000 1
Ni Ni10 1 0.74660300 0.77584500 0.45609400 1
Ni Ni11 1 0.24660300 0.22415500 0.54390600 1
|
# generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40481500
_cell_length_b 7.41762500
_cell_length_c 8.63826292
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.69770391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn4Ni
_chemical_formula_sum 'Yb2 In8 Ni2'
_cell_volume 273.00477292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12390400 0.25313400 0.25456800 1.0
Yb Yb1 1 0.87609600 0.75313400 0.74543200 1.0
In In2 1 0.93462500 0.24771900 0.85887400 1.0
In In3 1 0.32072100 0.45518100 0.63042000 1.0
In In4 1 0.06537500 0.74771900 0.14112600 1.0
In In5 1 0.31777200 0.05004800 0.62849000 1.0
In In6 1 0.68222800 0.55004800 0.37151000 1.0
In In7 1 0.50054600 0.00153500 0.00332500 1.0
In In8 1 0.49945400 0.50153500 0.99667500 1.0
In In9 1 0.67927900 0.95518100 0.36958000 1.0
Ni Ni10 1 0.77584500 0.25339700 0.54390600 1.0
Ni Ni11 1 0.22415500 0.75339700 0.45609400 1.0
|
[
[
0.5279153314423741,
5.539971913250001,
2.0605519321297927
],
[
3.7327649649352606,
1.83115941325,
5.460124930206468
],
[
3.9821383220019464,
5.580138352625001,
6.374655558008108
],
[
1.3664896453345312,
4.0412630348750005,
5.087300392026428
],
[
0.2785419743756878,
1.8713258526249998,
1.146021304328154
],
[
1.3539248991405135,
7.046387704000001,
5.073924305874878
],
[
2.906755397237121,
3.3375752040000006,
2.446752556461382
],
[
2.1326664796306396,
7.4062389456250015,
-0.5306810066103542
],
[
2.128013816746995,
3.6974264456250006,
8.051357868946615
],
[
2.8941906510431035,
0.332450534875,
2.4333764703098324
],
[
3.305627504543106,
5.538021077875001,
3.8313294768573956
],
[
0.9550527918345285,
1.8292085778750002,
3.6893473854788654
]
] |
[
[
4.260680296377635,
0,
-1.1175860576637409
],
[
-4.541985356762693e-16,
7.417625,
4.541985356762693e-16
],
[
0,
0,
8.63826292
]
] |
[
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] |
[
1,
1,
1
] | -0.305118
| 0
| 0.011825
| 4
| 4
|
[
"In",
"Ni",
"Yb"
] |
mp-763201
|
mp-763201
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63474024
_cell_length_b 5.63474024
_cell_length_c 7.48984876
_cell_angle_alpha 70.84754381
_cell_angle_beta 70.84754381
_cell_angle_gamma 70.43309448
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.21036609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69430900 0.67996000 0.84271400 1
V V1 1 0.33896800 0.32982100 0.67949900 1
V V2 1 0.67017900 0.66103200 0.32050100 1
V V3 1 0.32004000 0.30569100 0.15728600 1
V V4 1 0.00386800 0.99613200 0.50000000 1
V V5 1 0.97376800 0.02623200 0.00000000 1
O O6 1 0.64218100 0.02890000 0.66527100 1
O O7 1 0.97110000 0.35781900 0.33472900 1
O O8 1 0.22513800 0.22605100 0.96583300 1
O O9 1 0.77394900 0.77486200 0.03416700 1
O O10 1 0.67867600 0.32132400 0.00000000 1
O O11 1 0.04628800 0.63561500 0.66550200 1
O O12 1 0.36438500 0.95371200 0.33449800 1
F F13 1 0.57659800 0.56847600 0.63072900 1
F F14 1 0.89408100 0.89975500 0.29944600 1
F F15 1 0.10024500 0.10591900 0.70055400 1
F F16 1 0.43152400 0.42340200 0.36927100 1
F F17 1 0.29470400 0.70529600 0.00000000 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20692200
_cell_length_b 6.49875200
_cell_length_c 7.48984876
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.67704370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V12 O14 F10'
_cell_volume 410.42073199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.81286550 0.49282550 0.84271400 1.0
V V1 1 0.16560550 0.49542650 0.67949900 1.0
V V2 1 0.83439450 0.49542650 0.32050100 1.0
V V3 1 0.18713450 0.49282550 0.15728600 1.0
V V4 1 0.00000000 0.99613200 0.50000000 1.0
V V5 1 0.00000000 0.02623200 0.00000000 1.0
V V6 1 0.31286550 0.99282550 0.84271400 1.0
V V7 1 0.66560550 0.99542650 0.67949900 1.0
V V8 1 0.33439450 0.99542650 0.32050100 1.0
V V9 1 0.68713450 0.99282550 0.15728600 1.0
V V10 1 0.50000000 0.49613200 0.50000000 1.0
V V11 1 0.50000000 0.52623200 0.00000000 1.0
O O12 1 0.16445950 0.19335950 0.66527100 1.0
O O13 1 0.83554050 0.19335950 0.33472900 1.0
O O14 1 0.27440550 0.50045650 0.96583300 1.0
O O15 1 0.72559450 0.50045650 0.03416700 1.0
O O16 1 0.00000000 0.32132400 0.00000000 1.0
O O17 1 0.15904850 0.79466350 0.66550200 1.0
O O18 1 0.84095150 0.79466350 0.33449800 1.0
O O19 1 0.66445950 0.69335950 0.66527100 1.0
O O20 1 0.33554050 0.69335950 0.33472900 1.0
O O21 1 0.77440550 0.00045650 0.96583300 1.0
O O22 1 0.22559450 0.00045650 0.03416700 1.0
O O23 1 0.50000000 0.82132400 0.00000000 1.0
O O24 1 0.65904850 0.29466350 0.66550200 1.0
O O25 1 0.34095150 0.29466350 0.33449800 1.0
F F26 1 0.92746300 0.49593900 0.63072900 1.0
F F27 1 0.60308200 0.50283700 0.29944600 1.0
F F28 1 0.39691800 0.50283700 0.70055400 1.0
F F29 1 0.07253700 0.49593900 0.36927100 1.0
F F30 1 0.00000000 0.70529600 0.00000000 1.0
F F31 1 0.42746300 0.99593900 0.63072900 1.0
F F32 1 0.10308200 0.00283700 0.29944600 1.0
F F33 1 0.89691800 0.00283700 0.70055400 1.0
F F34 1 0.57253700 0.99593900 0.36927100 1.0
F F35 1 0.50000000 0.20529600 0.00000000 1.0
|
[
[
2.117931601326941,
1.5734920717982925,
2.3348134014206874
],
[
4.46338311839821,
3.402549015852507,
4.861463052728843
],
[
2.251394070070285,
1.6976971144475455,
6.325709475329089
],
[
4.617483032676274,
3.499977654363285,
8.852359126637243
],
[
1.3709828877395491,
5.127418878751996,
5.593586264028966
],
[
5.218783430631944,
0.1350247276740664,
9.338510644028965
],
[
5.654093902920399,
1.8418120246876524,
4.963791487847929
],
[
3.457411951575267,
0.14875780076930856,
6.223381040210001
],
[
5.170047646062184,
3.9884694470487143,
3.1191335238477045
],
[
1.5048193728408936,
1.1635588104395478,
8.068039004210224
],
[
4.048090412997959,
1.6539602620898703,
9.338510644028965
],
[
3.2324551471531775,
4.909069193332133,
4.942055113875406
],
[
1.1080478046857845,
3.2717193611067112,
6.245117414182523
],
[
2.8709178344683015,
2.1793892858590547,
4.346253051319307
],
[
0.677177026664181,
0.5451999134838877,
5.628171036871988
],
[
5.978802087934628,
4.631334776165712,
5.559001491185942
],
[
3.8397929599838356,
2.926132856405998,
6.840919476738623
],
[
2.5247914439748844,
3.630390375480627,
1.848661884028965
]
] |
[
[
5.322851379741288,
0,
1.8486618840289653
],
[
1.355637705246603,
5.1473287463428505,
1.8486618840289653
],
[
0,
0,
7.48984876
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.748792
| 0
| 0.03844
| 5
| 5
|
[
"F",
"O",
"V"
] |
mp-1516593
|
mp-1516593
|
SrEu(WO3)4
|
# generated using pymatgen
data_SrEu(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59767803
_cell_length_b 5.59767803
_cell_length_c 8.05995725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.96967424
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu(WO3)4
_chemical_formula_sum 'Sr1 Eu1 W4 O12'
_cell_volume 252.55065964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00470496 0.00470496 -0.00000000 1
Eu Eu1 1 0.49913781 0.49913781 0.50000000 1
W W2 1 0.50097134 0.00010891 0.74982547 1
W W3 1 0.50097134 0.00010891 0.25017453 1
W W4 1 0.00010891 0.50097134 0.25017453 1
W W5 1 0.00010891 0.50097134 0.74982547 1
O O6 1 0.72377584 0.27651524 0.74553157 1
O O7 1 0.27651524 0.72377584 0.74553157 1
O O8 1 0.27651524 0.72377584 0.25446843 1
O O9 1 0.72377584 0.27651524 0.25446843 1
O O10 1 0.76714506 0.76714506 0.77142722 1
O O11 1 0.23887430 0.23887430 0.72761042 1
O O12 1 0.23887430 0.23887430 0.27238958 1
O O13 1 0.76714506 0.76714506 0.22857278 1
O O14 1 0.46727061 0.01529748 -0.00000000 1
O O15 1 0.52451758 0.97349019 0.50000000 1
O O16 1 0.01529748 0.46727061 -0.00000000 1
O O17 1 0.97349019 0.52451758 0.50000000 1
|
# generated using pymatgen
data_SrEu(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91421692
_cell_length_b 7.91840690
_cell_length_c 8.05995725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu(WO3)4
_chemical_formula_sum 'Sr2 Eu2 W8 O24'
_cell_volume 505.10131935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00470496 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50470496 0.00000000 1.0
Eu Eu2 1 0.00000000 0.49913781 0.50000000 1.0
Eu Eu3 1 0.50000000 0.99913781 0.50000000 1.0
W W4 1 0.25043121 0.25054013 0.74982547 1.0
W W5 1 0.25043121 0.25054013 0.25017453 1.0
W W6 1 0.74956879 0.25054013 0.25017453 1.0
W W7 1 0.74956879 0.25054013 0.74982547 1.0
W W8 1 0.75043121 0.75054013 0.74982547 1.0
W W9 1 0.75043121 0.75054013 0.25017453 1.0
W W10 1 0.24956879 0.75054013 0.25017453 1.0
W W11 1 0.24956879 0.75054013 0.74982547 1.0
O O12 1 0.22363030 0.50014554 0.74553157 1.0
O O13 1 0.77636970 0.50014554 0.74553157 1.0
O O14 1 0.77636970 0.50014554 0.25446843 1.0
O O15 1 0.22363030 0.50014554 0.25446843 1.0
O O16 1 0.00000000 0.76714506 0.77142722 1.0
O O17 1 0.00000000 0.23887430 0.72761042 1.0
O O18 1 0.00000000 0.23887430 0.27238958 1.0
O O19 1 0.00000000 0.76714506 0.22857278 1.0
O O20 1 0.22598657 0.24128404 0.00000000 1.0
O O21 1 0.77551370 0.74900389 0.50000000 1.0
O O22 1 0.77401343 0.24128404 0.00000000 1.0
O O23 1 0.22448630 0.74900389 0.50000000 1.0
O O24 1 0.72363030 0.00014554 0.74553157 1.0
O O25 1 0.27636970 0.00014554 0.74553157 1.0
O O26 1 0.27636970 0.00014554 0.25446843 1.0
O O27 1 0.72363030 0.00014554 0.25446843 1.0
O O28 1 0.50000000 0.26714506 0.77142722 1.0
O O29 1 0.50000000 0.73887430 0.72761042 1.0
O O30 1 0.50000000 0.73887430 0.27238958 1.0
O O31 1 0.50000000 0.26714506 0.22857278 1.0
O O32 1 0.72598657 0.74128405 0.00000000 1.0
O O33 1 0.27551369 0.24900389 0.50000000 1.0
O O34 1 0.27401344 0.74128405 0.00000000 1.0
O O35 1 0.72448630 0.24900389 0.50000000 1.0
|
[
[
5.574290002389382,
5.5713403983928425,
6.822925141545835e-16
],
[
2.8051492131336766,
2.803664884308588,
4.029978625
],
[
5.598546890683357,
2.7934013751478624,
2.016396016838843
],
[
5.598546890683357,
2.7934013751478624,
6.043561233161158
],
[
2.7963642070439985,
5.597067602898989,
6.043561233161158
],
[
2.7963642070439985,
5.597067602898989,
2.016396016838843
],
[
4.050653132894597,
1.5462136952075316,
2.0510046672746176
],
[
1.5483574258794996,
4.049834178827567,
2.0510046672746176
],
[
1.5483574258794996,
4.049834178827567,
6.008952582725383
],
[
4.050653132894597,
1.5462136952075316,
6.008952582725383
],
[
1.3041368758845409,
1.3034467992398937,
1.8422868353136554
],
[
4.262791644246132,
4.260536012180902,
2.195448370145456
],
[
4.262791644246132,
4.260536012180902,
5.8645088798545455
],
[
1.3041368758845409,
1.3034467992398937,
6.217670414686345
],
[
5.513626013373139,
2.9820471846400203,
8.05995725
],
[
0.14980212287844274,
2.661597123272706,
4.029978625
],
[
2.9849650428222425,
5.512046890211807,
8.05995725
],
[
2.6616760383772897,
0.14839336023087085,
4.029978625
]
] |
[
[
5.59767803,
0,
3.427589241048481e-16
],
[
0.002962763296208967,
5.597677245927843,
3.427589241048481e-16
],
[
0,
0,
8.05995725
]
] |
[
38,
63,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.406886
| 0
| 0.061604
| 38
| 38
|
[
"Eu",
"O",
"Sr",
"W"
] |
mp-568974
|
mp-568974
|
Ca(CuSn)2
|
# generated using pymatgen
data_Ca(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89567991
_cell_length_b 5.89567991
_cell_length_c 4.87702696
_cell_angle_alpha 73.43398050
_cell_angle_beta 73.43398050
_cell_angle_gamma 42.25904862
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CuSn)2
_chemical_formula_sum 'Ca1 Cu2 Sn2'
_cell_volume 108.54361066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.73674500 0.73674500 0.86672600 1
Cu Cu2 1 0.26325500 0.26325500 0.13327400 1
Sn Sn3 1 0.35698500 0.35698500 0.56817600 1
Sn Sn4 1 0.64301500 0.64301500 0.43182400 1
|
# generated using pymatgen
data_Ca(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99860201
_cell_length_b 4.25052000
_cell_length_c 4.87702696
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.79852869
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CuSn)2
_chemical_formula_sum 'Ca2 Cu4 Sn4'
_cell_volume 217.08722165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Cu Cu2 1 0.23674500 0.50000000 0.13327400 1.0
Cu Cu3 1 0.26325500 0.00000000 0.86672600 1.0
Cu Cu4 1 0.73674500 0.00000000 0.13327400 1.0
Cu Cu5 1 0.76325500 0.50000000 0.86672600 1.0
Sn Sn6 1 0.35698500 0.00000000 0.43182400 1.0
Sn Sn7 1 0.14301500 0.50000000 0.56817600 1.0
Sn Sn8 1 0.85698500 0.50000000 0.43182400 1.0
Sn Sn9 1 0.64301500 0.00000000 0.56817600 1.0
|
[
[
0,
0,
0
],
[
0.5779724001385501,
4.024727987697505,
1.4955554604763939
],
[
2.8493889896611826,
0.618871013252628,
1.4773698437383476
],
[
2.24406230863701,
2.6383815059638427,
-0.08896727367545693
],
[
1.183299081162723,
2.0052174949862898,
3.0618925778901973
]
] |
[
[
3.9647486421004703,
0,
-1.5322168580033313
],
[
-0.5373872523007378,
4.6435990009501324,
-1.390537747781928
],
[
0,
0,
5.89567991
]
] |
[
20,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.314562
| 0
| 0
| 12
| 12
|
[
"Ca",
"Cu",
"Sn"
] |
mp-22917
|
mp-22917
|
CuBr
|
# generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91375000
_cell_length_b 3.91375000
_cell_length_c 6.03276900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu2 Br2'
_cell_volume 92.40657154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Br Br2 1 0.50000000 0.00000000 0.26294700 1
Br Br3 1 0.00000000 0.50000000 0.73705300 1
|
# generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91375000
_cell_length_b 3.91375000
_cell_length_c 6.03276900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu2 Br2'
_cell_volume 92.40657154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Br Br2 1 0.50000000 0.00000000 0.26294700 1.0
Br Br3 1 0.00000000 0.50000000 0.73705300 1.0
|
[
[
1.9568749999999997,
1.956875,
2.3964807050814767e-16
],
[
0,
0,
0
],
[
1.956875,
0,
1.586298510243
],
[
-1.1982403525407384e-16,
1.956875,
4.446470489757
]
] |
[
[
3.91375,
0,
2.3964807050814767e-16
],
[
-2.3964807050814767e-16,
3.91375,
2.3964807050814767e-16
],
[
0,
0,
6.032769
]
] |
[
29,
29,
35,
35
] |
[
1,
1,
1
] | -0.514861
| 0.9962
| 0.002758
| 129
| 129
|
[
"Cu",
"Br"
] |
mp-1304966
|
mp-1304966
|
LiVP3HO10
|
# generated using pymatgen
data_LiVP3HO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43278703
_cell_length_b 6.51680937
_cell_length_c 6.36252321
_cell_angle_alpha 72.95974026
_cell_angle_beta 106.19455189
_cell_angle_gamma 93.45960903
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVP3HO10
_chemical_formula_sum 'Li1 V1 P3 H1 O10'
_cell_volume 244.83004453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20411600 0.20038400 0.49487100 1
V V1 1 0.65305900 0.65148700 0.00208600 1
P P2 1 0.18751100 0.54460200 0.10665700 1
P P3 1 0.55310400 0.56082500 0.49957100 1
P P4 1 0.55319600 0.18980700 0.90100900 1
H H5 1 0.23833800 0.21795700 0.97338800 1
O O6 1 0.33100900 0.65023100 0.95185400 1
O O7 1 0.65247100 0.97101000 0.96784300 1
O O8 1 0.59163900 0.69873000 0.65726800 1
O O9 1 0.30094200 0.58703400 0.36007700 1
O O10 1 0.29496800 0.18267900 0.85000500 1
O O11 1 0.18261900 0.29848000 0.16529000 1
O O12 1 0.56942100 0.30513500 0.64055200 1
O O13 1 0.69870000 0.58970800 0.34640100 1
O O14 1 0.96924700 0.65760900 0.02799000 1
O O15 1 0.65259300 0.32725400 0.05513700 1
|
# generated using pymatgen
data_LiVP3HO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36252321
_cell_length_b 6.43278703
_cell_length_c 6.51680937
_cell_angle_alpha 86.54039097
_cell_angle_beta 107.04025974
_cell_angle_gamma 106.19455189
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVP3HO10
_chemical_formula_sum 'Li1 V1 P3 H1 O10'
_cell_volume 244.83004437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50512900 0.79588400 0.20038400 1.0
V V1 1 0.99791400 0.34694100 0.65148700 1.0
P P2 1 0.89334300 0.81248900 0.54460200 1.0
P P3 1 0.50042900 0.44689600 0.56082500 1.0
P P4 1 0.09899100 0.44680400 0.18980700 1.0
H H5 1 0.02661200 0.76166200 0.21795700 1.0
O O6 1 0.04814600 0.66899100 0.65023100 1.0
O O7 1 0.03215700 0.34752900 0.97101000 1.0
O O8 1 0.34273200 0.40836100 0.69873000 1.0
O O9 1 0.63992300 0.69905800 0.58703400 1.0
O O10 1 0.14999500 0.70503200 0.18267900 1.0
O O11 1 0.83471000 0.81738100 0.29848000 1.0
O O12 1 0.35944800 0.43057900 0.30513500 1.0
O O13 1 0.65359900 0.30130000 0.58970800 1.0
O O14 1 0.97201000 0.03075300 0.65760900 1.0
O O15 1 0.94486300 0.34740700 0.32725400 1.0
|
[
[
3.431536654108262,
1.2605917569951353,
6.231991310032824
],
[
7.218266598596215,
4.033200690937927,
4.385308336259099
],
[
5.763937716832665,
1.1580416084281233,
4.7061661079016766
],
[
4.016293281522766,
3.415892645167637,
4.00977507078387
],
[
1.5744262901629735,
3.4164608242503327,
5.679184548164376
],
[
0.5807660894051525,
1.471942024038814,
5.23856255951464
],
[
0.8746313936281228,
2.0442651085226182,
2.4976389422318936
],
[
1.3423377018562128,
4.02956928549635,
0.5021588913413196
],
[
3.1247158852295684,
3.6538793946424826,
2.8320076823920943
],
[
4.421687911394614,
1.8585755380941718,
4.00117640832945
],
[
1.4308573056965006,
1.8216809528765068,
5.720492714294099
],
[
5.398663591522421,
1.1278293032917295,
6.198876225495949
],
[
3.1873544839120203,
3.516664146171426,
5.419533480924082
],
[
5.2039429220414535,
4.315073098691435,
4.163653318585133
],
[
7.616388878948904,
5.985933384410158,
4.419854194975537
],
[
6.894727621249948,
4.030322740366881,
6.399178681260856
]
] |
[
[
6.08320259092184,
0,
1.8644966708445767
],
[
1.7575036379240436,
6.175859594520446,
0.3881857864344479
],
[
0,
0,
6.516809370000001
]
] |
[
3,
23,
15,
15,
15,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.512024
| 2.1957
| 0.052428
| 1
| 1
|
[
"H",
"Li",
"O",
"P",
"V"
] |
mp-20199
|
mp-20199
|
PPbS3
|
# generated using pymatgen
data_PPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60750300
_cell_length_b 6.80400500
_cell_length_c 11.47726746
_cell_angle_alpha 55.46596148
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PPbS3
_chemical_formula_sum 'P4 Pb4 S12'
_cell_volume 489.39726435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.39155800 0.37096700 0.06557300 1
P P1 1 0.10844200 0.37096700 0.56557300 1
P P2 1 0.60844200 0.62903300 0.93442700 1
P P3 1 0.89155800 0.62903300 0.43442700 1
Pb Pb4 1 0.87723700 0.28209500 0.25122000 1
Pb Pb5 1 0.37723700 0.71790500 0.24878000 1
Pb Pb6 1 0.12276300 0.71790500 0.74878000 1
Pb Pb7 1 0.62276300 0.28209500 0.75122000 1
S S8 1 0.80765000 0.77427300 0.53867600 1
S S9 1 0.79944100 0.41340200 0.93917300 1
S S10 1 0.70055900 0.41340200 0.43917300 1
S S11 1 0.30765000 0.22572700 0.96132400 1
S S12 1 0.49535200 0.13289100 0.25980200 1
S S13 1 0.00464800 0.13289100 0.75980200 1
S S14 1 0.20055900 0.58659800 0.06082700 1
S S15 1 0.19235000 0.22572700 0.46132400 1
S S16 1 0.50464800 0.86710900 0.74019800 1
S S17 1 0.29944100 0.58659800 0.56082700 1
S S18 1 0.99535200 0.86710900 0.24019800 1
S S19 1 0.69235000 0.77427300 0.03867600 1
|
# generated using pymatgen
data_PPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80400500
_cell_length_b 7.60750300
_cell_length_c 11.47726746
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53403852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PPbS3
_chemical_formula_sum 'P4 Pb4 S12'
_cell_volume 489.39726426
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.62903300 0.60844200 0.06557300 1.0
P P1 1 0.62903300 0.89155800 0.56557300 1.0
P P2 1 0.37096700 0.39155800 0.93442700 1.0
P P3 1 0.37096700 0.10844200 0.43442700 1.0
Pb Pb4 1 0.71790500 0.12276300 0.25122000 1.0
Pb Pb5 1 0.28209500 0.62276300 0.24878000 1.0
Pb Pb6 1 0.28209500 0.87723700 0.74878000 1.0
Pb Pb7 1 0.71790500 0.37723700 0.75122000 1.0
S S8 1 0.22572700 0.19235000 0.53867600 1.0
S S9 1 0.58659800 0.20055900 0.93917300 1.0
S S10 1 0.58659800 0.29944100 0.43917300 1.0
S S11 1 0.77427300 0.69235000 0.96132400 1.0
S S12 1 0.86710900 0.50464800 0.25980200 1.0
S S13 1 0.86710900 0.99535200 0.75980200 1.0
S S14 1 0.41340200 0.79944100 0.06082700 1.0
S S15 1 0.77427300 0.80765000 0.46132400 1.0
S S16 1 0.13289100 0.49535200 0.74019800 1.0
S S17 1 0.41340200 0.70055900 0.56082700 1.0
S S18 1 0.13289100 0.00464800 0.24019800 1.0
S S19 1 0.22572700 0.30765000 0.03867600 1.0
|
[
[
3.8318870549523663,
4.628724340325999,
8.718636626321354
],
[
0.4315684387663324,
6.782530159674,
4.095893891157259
],
[
2.9687501774197056,
2.978778659674,
0.5268488440068361
],
[
6.369068793605739,
0.8249728403260012,
5.149591579170929
],
[
3.17375538678956,
0.9339198907889997,
6.983216960349815
],
[
0.22656322939647586,
4.737671390789001,
7.099060944277419
],
[
3.626881845582511,
6.673583109211001,
2.262268509978375
],
[
6.574074002975595,
2.8698316092110003,
2.1464245260507697
],
[
4.672384611138463,
1.463303202050001,
4.216847542677045
],
[
4.402902560168488,
1.5257531941770013,
0.4368140192904896
],
[
1.0025839439824522,
2.2779983058229996,
5.273606453589534
],
[
5.5285712374196425,
5.26705470205,
0.1918454933520979
],
[
4.130074595680185,
3.839111173944,
6.871935132733728
],
[
0.7297559794941502,
7.5721433260560005,
2.2491923975696335
],
[
2.3977346722035824,
6.081749805823001,
8.8086714510377
],
[
2.1282526212336066,
6.14419979795,
5.028637927651142
],
[
2.6705626366918858,
3.768391826056001,
2.373550337594461
],
[
5.798053288389619,
5.329504694177,
3.971879016738656
],
[
6.07088125287792,
0.03535967394399989,
6.996293072758556
],
[
1.2720659949524282,
2.34044829795,
9.053639976976092
]
] |
[
[
6.800637232372069,
0,
-0.2140496991349509
],
[
-4.658252099226944e-16,
7.607503,
4.658252099226944e-16
],
[
0,
0,
9.45953516946314
]
] |
[
15,
15,
15,
15,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.726552
| 2.342
| 0
| 14
| 14
|
[
"P",
"Pb",
"S"
] |
mp-16484
|
mp-16484
|
Ce2Al2Co15
|
# generated using pymatgen
data_Ce2Al2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32590657
_cell_length_b 6.32590686
_cell_length_c 6.32590693
_cell_angle_alpha 82.50745767
_cell_angle_beta 82.50745996
_cell_angle_gamma 82.50745198
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al2Co15
_chemical_formula_sum 'Ce2 Al2 Co15'
_cell_volume 247.17892287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35428300 0.35428300 0.35428300 1
Ce Ce1 1 0.64571700 0.64571700 0.64571700 1
Al Al2 1 0.10554900 0.10554900 0.10554900 1
Al Al3 1 0.89445100 0.89445100 0.89445100 1
Co Co4 1 0.00000000 0.28594700 0.71405300 1
Co Co5 1 0.35119100 0.35119100 0.85331600 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Co Co7 1 0.50000000 0.00000000 0.00000000 1
Co Co8 1 0.00000000 0.50000000 0.00000000 1
Co Co9 1 0.28594700 0.71405300 0.00000000 1
Co Co10 1 0.71405300 0.00000000 0.28594700 1
Co Co11 1 0.00000000 0.71405300 0.28594700 1
Co Co12 1 0.71405300 0.28594700 0.00000000 1
Co Co13 1 0.85331600 0.35119100 0.35119100 1
Co Co14 1 0.28594700 0.00000000 0.71405300 1
Co Co15 1 0.64880900 0.14668400 0.64880900 1
Co Co16 1 0.64880900 0.64880900 0.14668400 1
Co Co17 1 0.14668400 0.64880900 0.64880900 1
Co Co18 1 0.35119100 0.85331600 0.35119100 1
|
# generated using pymatgen
data_Ce2Al2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34253916
_cell_length_b 8.34253916
_cell_length_c 12.30284461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al2Co15
_chemical_formula_sum 'Ce6 Al6 Co45'
_cell_volume 741.53674764
_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 0.66666667 0.33333333 0.68761633 1.0
Ce Ce1 1 0.66666667 0.33333333 0.97905033 1.0
Ce Ce2 1 0.33333333 0.66666667 0.02094967 1.0
Ce Ce3 1 0.33333333 0.66666667 0.31238367 1.0
Ce Ce4 1 0.00000000 0.00000000 0.35428300 1.0
Ce Ce5 1 0.00000000 0.00000000 0.64571700 1.0
Al Al6 1 0.66666667 0.33333333 0.43888233 1.0
Al Al7 1 0.66666667 0.33333333 0.22778433 1.0
Al Al8 1 0.33333333 0.66666667 0.77221567 1.0
Al Al9 1 0.33333333 0.66666667 0.56111767 1.0
Al Al10 1 0.00000000 0.00000000 0.10554900 1.0
Al Al11 1 0.00000000 0.00000000 0.89445100 1.0
Co Co12 1 0.00000000 0.28594700 0.00000000 1.0
Co Co13 1 0.49929167 0.99858333 0.85189933 1.0
Co Co14 1 0.83333333 0.66666667 0.16666667 1.0
Co Co15 1 0.66666667 0.83333333 0.83333333 1.0
Co Co16 1 0.16666667 0.83333333 0.83333333 1.0
Co Co17 1 0.61928033 0.66666667 0.66666667 1.0
Co Co18 1 0.71405300 0.71405300 0.00000000 1.0
Co Co19 1 0.00000000 0.71405300 0.00000000 1.0
Co Co20 1 0.04738633 0.66666667 0.66666667 1.0
Co Co21 1 0.00141667 0.50070833 0.85189933 1.0
Co Co22 1 0.28594700 0.28594700 0.00000000 1.0
Co Co23 1 0.83404167 0.16595833 0.81476733 1.0
Co Co24 1 0.83404167 0.66808333 0.81476733 1.0
Co Co25 1 0.33191667 0.16595833 0.81476733 1.0
Co Co26 1 0.49929167 0.50070833 0.85189933 1.0
Co Co27 1 0.66666667 0.61928033 0.33333333 1.0
Co Co28 1 0.16595833 0.33191667 0.18523267 1.0
Co Co29 1 0.50000000 0.00000000 0.50000000 1.0
Co Co30 1 0.33333333 0.16666667 0.16666667 1.0
Co Co31 1 0.83333333 0.16666667 0.16666667 1.0
Co Co32 1 0.28594700 0.00000000 0.00000000 1.0
Co Co33 1 0.38071967 0.04738633 0.33333333 1.0
Co Co34 1 0.66666667 0.04738633 0.33333333 1.0
Co Co35 1 0.71405300 0.00000000 0.00000000 1.0
Co Co36 1 0.66808333 0.83404167 0.18523267 1.0
Co Co37 1 0.95261367 0.61928033 0.33333333 1.0
Co Co38 1 0.50070833 0.49929167 0.14810067 1.0
Co Co39 1 0.50070833 0.00141667 0.14810067 1.0
Co Co40 1 0.99858333 0.49929167 0.14810067 1.0
Co Co41 1 0.16595833 0.83404167 0.18523267 1.0
Co Co42 1 0.33333333 0.95261367 0.66666667 1.0
Co Co43 1 0.83262500 0.66525000 0.51856600 1.0
Co Co44 1 0.16666667 0.33333333 0.83333333 1.0
Co Co45 1 0.00000000 0.50000000 0.50000000 1.0
Co Co46 1 0.50000000 0.50000000 0.50000000 1.0
Co Co47 1 0.95261367 0.33333333 0.33333333 1.0
Co Co48 1 0.04738633 0.38071967 0.66666667 1.0
Co Co49 1 0.33333333 0.38071967 0.66666667 1.0
Co Co50 1 0.38071967 0.33333333 0.33333333 1.0
Co Co51 1 0.33475000 0.16737500 0.51856600 1.0
Co Co52 1 0.61928033 0.95261367 0.66666667 1.0
Co Co53 1 0.16737500 0.83262500 0.48143400 1.0
Co Co54 1 0.16737500 0.33475000 0.48143400 1.0
Co Co55 1 0.66525000 0.83262500 0.48143400 1.0
Co Co56 1 0.83262500 0.16737500 0.51856600 1.0
|
[
[
4.517043137447321,
4.02283351731929,
5.150023777293114
],
[
2.4783482452285597,
2.207192201872384,
2.825643236728685
],
[
6.257034817625824,
5.5724527345567125,
7.133843336358812
],
[
0.7383565650500571,
0.657572984634962,
0.8418236776629869
],
[
4.478465633335685,
9.530606626416941e-18,
2.3978822805494806
],
[
4.538672887602555,
4.042096756843031,
1.998288522474219
],
[
0,
0,
3.162953465
],
[
0.3617480562634534,
3.1150128595958373,
6.738346878882819
],
[
3.1359476350744866,
1.173768649680558e-17,
6.738347023128081
],
[
2.3100442064514635,
4.4485685548659735,
7.1507869102586366
],
[
0.2068815428887314,
1.7814571643257016,
4.752904753213681
],
[
1.793429636813288,
1.340162966811145e-16,
4.752904835706681
],
[
4.6853471762244165,
1.7814571643257016,
7.150787033763161
],
[
4.175387402099982,
0.9138450925939118,
4.7604917210348985
],
[
0.5166145696381754,
4.4485685548659735,
2.397882074551956
],
[
5.605993907596878,
2.187928962348644,
3.2151754378452044
],
[
2.456718495073326,
2.1879289623486438,
5.977378491547579
],
[
2.820003980575899,
5.316180626597763,
3.215175292986899
],
[
1.3893974750790028,
4.042096756843031,
4.760491576176594
]
] |
[
[
6.271895270148973,
0,
0.8248801862561612
],
[
0.7234961125269068,
6.230025719191675,
0.8248798977656365
],
[
0,
0,
6.32590693
]
] |
[
58,
58,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.16771
| 0
| 0.044337
| 166
| 166
|
[
"Al",
"Ce",
"Co"
] |
mp-1068300
|
mp-1068300
|
Ca(FeAs)2
|
# generated using pymatgen
data_Ca(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45987200
_cell_length_b 6.43873396
_cell_length_c 5.59028600
_cell_angle_alpha 64.27417308
_cell_angle_beta 89.99991703
_cell_angle_gamma 89.99994563
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeAs)2
_chemical_formula_sum 'Ca2 Fe4 As4'
_cell_volume 177.04538661
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50003100 0.00000000 0.50000000 1
Ca Ca1 1 0.99995900 0.00000000 0.99999900 1
Fe Fe2 1 0.24998500 0.50000100 0.00000000 1
Fe Fe3 1 0.75005000 0.50000000 0.00000000 1
Fe Fe4 1 0.74997800 0.50000100 0.50000000 1
Fe Fe5 1 0.25001800 0.49999900 0.50000100 1
As As6 1 0.50007500 0.73019700 0.13477200 1
As As7 1 0.99991400 0.73019600 0.63492400 1
As As8 1 0.99991400 0.26980300 0.36507600 1
As As9 1 0.50007500 0.26980300 0.86522800 1
|
# generated using pymatgen
data_Ca(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90709290
_cell_length_b 3.90709290
_cell_length_c 11.60107201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeAs)2
_chemical_formula_sum 'Ca2 Fe4 As4'
_cell_volume 177.09471409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe2 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.75000000 1.0
As As6 1 0.50000000 0.50000000 0.13490625 1.0
As As7 1 0.00000000 0.00000000 0.36509375 1.0
As As8 1 0.00000000 0.00000000 0.63490625 1.0
As As9 1 0.50000000 0.50000000 0.86509375 1.0
|
[
[
2.72976964029334,
2.5180924830953044,
1.2132769356958495
],
[
0.0002238547577929278,
0.000005036184965776299,
0.0000024267611141711557
],
[
4.094991690731294,
5.036184966190609,
5.645913117790069
],
[
1.364695006399385,
3.6131472287155024e-17,
3.2193682750075583
],
[
1.3650910135099539,
2.5180924830953044,
4.432636181969874
],
[
4.094808618622932,
2.5180874469103376,
4.432649223215084
],
[
2.7295315215644598,
4.357448245927168,
3.8367101992651946
],
[
0.00047166375063668843,
1.8385902627170025,
2.6230708675758665
],
[
0.00047322688649986184,
3.1975947034736056,
6.242218222695716
],
[
2.729527290286219,
0.6787367202634408,
5.02857763167057
]
] |
[
[
5.459871999997542,
0,
0.0000051810664463628485
],
[
0.000005792653137246156,
5.036184966190609,
2.4265486906464786
],
[
0,
0,
6.43873396
]
] |
[
20,
20,
26,
26,
26,
26,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.534751
| 0
| 0
| 139
| 139
|
[
"As",
"Ca",
"Fe"
] |
mp-1217382
|
mp-1217382
|
ThFe4Co
|
# generated using pymatgen
data_ThFe4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05268500
_cell_length_b 5.07227355
_cell_length_c 5.06188357
_cell_angle_alpha 59.98531845
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThFe4Co
_chemical_formula_sum 'Th1 Fe4 Co1'
_cell_volume 90.09984207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00004200 0.99995700 1
Fe Fe1 1 0.00000000 0.66644800 0.66687300 1
Fe Fe2 1 0.50000000 0.50025100 0.50015000 1
Fe Fe3 1 0.50000000 0.50024000 0.99958700 1
Fe Fe4 1 0.50000000 0.99959700 0.50018500 1
Co Co5 1 0.00000000 0.33332200 0.33334800 1
|
# generated using pymatgen
data_ThFe4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06392282
_cell_length_b 5.06392282
_cell_length_c 4.05268500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThFe4Co
_chemical_formula_sum 'Th1 Fe4 Co1'
_cell_volume 90.00106245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Fe Fe1 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe2 1 0.66626467 0.83313233 0.50000000 1.0
Fe Fe3 1 0.16686767 0.83313233 0.50000000 1.0
Fe Fe4 1 0.16686767 0.33373533 0.50000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-2.6872007005044616e-22,
0.000004388531783001274,
5.065746774304814
],
[
4.052685,
2.9257419801505526,
0.008004825016365147
],
[
2.0263424999999997,
4.386771981143117,
0.01013227147399123
],
[
2.0263425,
2.195025107192281,
1.2700344130021142
],
[
2.0263425,
2.195222591122489,
-1.2598027235331837
],
[
4.052685,
1.4628439274626184,
2.5364451236030705
]
] |
[
[
4.052685,
0,
2.481553856601246e-16
],
[
-2.6872007001288574e-16,
4.3885317823878545,
-2.5225887637915987
],
[
0,
0,
5.065962067300404
]
] |
[
90,
26,
26,
26,
26,
27
] |
[
1,
1,
1
] | -0.084692
| 0
| 0.034333
| 187
| 187
|
[
"Co",
"Fe",
"Th"
] |
mp-975932
|
mp-975932
|
PrLuIn2
|
# generated using pymatgen
data_PrLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37333837
_cell_length_b 5.37333837
_cell_length_c 5.37333837
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrLuIn2
_chemical_formula_sum 'Pr1 Lu1 In2'
_cell_volume 109.70276453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59904800
_cell_length_b 7.59904800
_cell_length_c 7.59904800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrLuIn2
_chemical_formula_sum 'Pr4 Lu4 In8'
_cell_volume 438.81105777
_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
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1022983543664453,
2.19365620363638,
5.373338369999999
],
[
4.653447531549668,
3.2904843054545703,
8.060007554999999
],
[
1.5511491771832229,
1.0968281018181905,
2.6866691850000004
]
] |
[
[
4.653447531549667,
0,
2.6866691849999995
],
[
1.5511491771832235,
4.38731240727276,
2.686669184999999
],
[
0,
0,
5.37333837
]
] |
[
59,
71,
49,
49
] |
[
1,
1,
1
] | -0.428723
| 0
| 0.016204
| 225
| 225
|
[
"Pr",
"Lu",
"In"
] |
mp-20870
|
mp-20870
|
Dy2InPd2
|
# generated using pymatgen
data_Dy2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73218900
_cell_length_b 7.73218900
_cell_length_c 3.72758700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2InPd2
_chemical_formula_sum 'Dy4 In2 Pd4'
_cell_volume 222.86029989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32668400 0.82668400 0.50000000 1
Dy Dy1 1 0.82668400 0.67331600 0.50000000 1
Dy Dy2 1 0.17331600 0.32668400 0.50000000 1
Dy Dy3 1 0.67331600 0.17331600 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37178000 0.12822000 0.00000000 1
Pd Pd7 1 0.87178000 0.37178000 0.00000000 1
Pd Pd8 1 0.12822000 0.62822000 0.00000000 1
Pd Pd9 1 0.62822000 0.87178000 0.00000000 1
|
# generated using pymatgen
data_Dy2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73218900
_cell_length_b 7.73218900
_cell_length_c 3.72758700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2InPd2
_chemical_formula_sum 'Dy4 In2 Pd4'
_cell_volume 222.86029989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82668400 0.32668400 0.50000000 1.0
Dy Dy1 1 0.67331600 0.82668400 0.50000000 1.0
Dy Dy2 1 0.32668400 0.17331600 0.50000000 1.0
Dy Dy3 1 0.17331600 0.67331600 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12822000 0.37178000 0.00000000 1.0
Pd Pd7 1 0.37178000 0.87178000 0.00000000 1.0
Pd Pd8 1 0.62822000 0.12822000 0.00000000 1.0
Pd Pd9 1 0.87178000 0.62822000 0.00000000 1.0
|
[
[
1.8637934999999999,
2.5259824312759998,
6.392076931276001
],
[
1.8637934999999997,
6.392076931276001,
5.206206568724001
],
[
1.8637935,
1.3401120687240002,
2.525982431276
],
[
1.8637934999999999,
5.206206568724001,
1.3401120687240007
],
[
0,
0,
0
],
[
3.7275869999999998,
3.8660945,
3.8660945000000004
],
[
3.727587,
2.8746732264200006,
0.9914212735800004
],
[
3.7275869999999998,
6.74076772642,
2.874673226420001
],
[
3.727587,
0.99142127358,
4.857515773580001
],
[
-2.974370571961263e-16,
4.857515773580001,
6.7407677264200005
]
] |
[
[
3.727587,
0,
2.2824887440466424e-16
],
[
-4.734600254626187e-16,
7.732189,
4.734600254626187e-16
],
[
0,
0,
7.732189
]
] |
[
66,
66,
66,
66,
49,
49,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.87496
| 0
| 0
| 127
| 127
|
[
"Dy",
"In",
"Pd"
] |
mp-567572
|
mp-567572
|
GdCBr
|
# generated using pymatgen
data_GdCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05516892
_cell_length_b 4.05516892
_cell_length_c 10.12869446
_cell_angle_alpha 85.73445504
_cell_angle_beta 85.73445504
_cell_angle_gamma 57.08846422
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCBr
_chemical_formula_sum 'Gd2 C2 Br2'
_cell_volume 139.32694778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85526900 0.85526900 0.14527700 1
Gd Gd1 1 0.14473100 0.14473100 0.85472300 1
C C2 1 0.57476900 0.57476900 0.03515200 1
C C3 1 0.42523100 0.42523100 0.96484800 1
Br Br4 1 0.82456900 0.82456900 0.66765200 1
Br Br5 1 0.17543100 0.17543100 0.33234800 1
|
# generated using pymatgen
data_GdCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12451400
_cell_length_b 3.87542000
_cell_length_c 10.12869446
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.85710245
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCBr
_chemical_formula_sum 'Gd4 C4 Br4'
_cell_volume 278.65389552
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.85526900 0.00000000 0.85472300 1.0
Gd Gd1 1 0.64473100 0.50000000 0.14527700 1.0
Gd Gd2 1 0.35526900 0.50000000 0.85472300 1.0
Gd Gd3 1 0.14473100 0.00000000 0.14527700 1.0
C C4 1 0.57476900 0.00000000 0.96484800 1.0
C C5 1 0.92523100 0.50000000 0.03515200 1.0
C C6 1 0.07476900 0.50000000 0.96484800 1.0
C C7 1 0.42523100 0.00000000 0.03515200 1.0
Br Br8 1 0.82456900 0.00000000 0.33234800 1.0
Br Br9 1 0.67543100 0.50000000 0.66765200 1.0
Br Br10 1 0.32456900 0.50000000 0.33234800 1.0
Br Br11 1 0.17543100 0.00000000 0.66765200 1.0
|
[
[
-6.483245579399286e-16,
1.0274351866681548,
1.384158926460406
],
[
1.9377099996458294,
2.522029636583788,
8.442915912984862
],
[
-1.1747803791193493e-15,
3.0186849525124937,
0.0995278419217017
],
[
1.9377099996458296,
0.5307798707394487,
9.727546997523568
],
[
-2.7202658208532484e-16,
1.2453723268158237,
6.656616250300846
],
[
1.9377099996458294,
2.3040924964361187,
3.1704585891444226
]
] |
[
[
3.8754199992916596,
0,
2.3730103487420843e-16
],
[
-1.9377099996458307,
3.5494648232519417,
-0.3016196205547319
],
[
0,
0,
10.12869446
]
] |
[
64,
64,
6,
6,
35,
35
] |
[
1,
1,
1
] | -1.27053
| 0
| 0.000445
| 12
| 12
|
[
"Br",
"C",
"Gd"
] |
mp-29254
|
mp-29254
|
PrIO
|
# generated using pymatgen
data_PrIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12451500
_cell_length_b 4.12451500
_cell_length_c 9.89015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIO
_chemical_formula_sum 'Pr2 I2 O2'
_cell_volume 168.24754698
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.88056400 1
Pr Pr1 1 0.50000000 0.00000000 0.11943600 1
I I2 1 0.50000000 0.00000000 0.68610900 1
I I3 1 0.00000000 0.50000000 0.31389100 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12451500
_cell_length_b 4.12451500
_cell_length_c 9.89015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIO
_chemical_formula_sum 'Pr2 I2 O2'
_cell_volume 168.24754698
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.88056400 1.0
Pr Pr1 1 0.50000000 0.00000000 0.11943600 1.0
I I2 1 0.50000000 0.00000000 0.68610900 1.0
I I3 1 0.00000000 0.50000000 0.31389100 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.2627685231963112e-16,
2.0622575,
8.708911805728
],
[
2.0622575,
0,
1.181240194272
],
[
2.0622575,
0,
6.785722298568
],
[
-1.2627685231963112e-16,
2.0622575,
3.104429701432
],
[
0,
0,
0
],
[
2.0622575,
2.0622575,
2.5255370463926225e-16
]
] |
[
[
4.124515,
0,
2.5255370463926225e-16
],
[
-2.5255370463926225e-16,
4.124515,
2.5255370463926225e-16
],
[
0,
0,
9.890152
]
] |
[
59,
59,
53,
53,
8,
8
] |
[
1,
1,
1
] | -3.025142
| 3.7233
| 0
| 129
| 129
|
[
"I",
"O",
"Pr"
] |
mp-1245848
|
mp-1245848
|
Sb4S3N2
|
# generated using pymatgen
data_Sb4S3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46064548
_cell_length_b 3.70322199
_cell_length_c 9.20080162
_cell_angle_alpha 90.00000318
_cell_angle_beta 50.80709723
_cell_angle_gamma 77.35851274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4S3N2
_chemical_formula_sum 'Sb4 S3 N2'
_cell_volume 214.32813820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.27798400 0.86100800 0.58724300 1
Sb Sb1 1 0.72201600 0.13899200 0.41275700 1
Sb Sb2 1 0.67970200 0.66014900 0.08761200 1
Sb Sb3 1 0.32029800 0.33985100 0.91238800 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.60959900 0.69520100 0.75010000 1
S S6 1 0.39040100 0.30479900 0.24990000 1
N N7 1 0.62052800 0.68973600 0.35279400 1
N N8 1 0.37947200 0.31026400 0.64720600 1
|
# generated using pymatgen
data_Sb4S3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.75445213
_cell_length_b 3.70322199
_cell_length_c 9.20080162
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.49679211
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4S3N2
_chemical_formula_sum 'Sb8 S6 N4'
_cell_volume 428.65627687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.86100800 0.00000000 0.13477300 1.0
Sb Sb1 1 0.13899200 0.00000000 0.86522700 1.0
Sb Sb2 1 0.66014900 0.00000000 0.23268600 1.0
Sb Sb3 1 0.33985100 0.00000000 0.76731400 1.0
Sb Sb4 1 0.36100800 0.50000000 0.13477300 1.0
Sb Sb5 1 0.63899200 0.50000000 0.86522700 1.0
Sb Sb6 1 0.16014900 0.50000000 0.23268600 1.0
Sb Sb7 1 0.83985100 0.50000000 0.76731400 1.0
S S8 1 0.00000000 0.00000000 0.00000000 1.0
S S9 1 0.19520050 0.50000000 0.64030100 1.0
S S10 1 0.80479950 0.50000000 0.35969900 1.0
S S11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.69520050 0.00000000 0.64030100 1.0
S S13 1 0.30479950 0.00000000 0.35969900 1.0
N N14 1 0.68973600 0.00000000 0.02667800 1.0
N N15 1 0.31026400 0.00000000 0.97332200 1.0
N N16 1 0.18973600 0.50000000 0.02667800 1.0
N N17 1 0.81026400 0.50000000 0.97332200 1.0
|
[
[
1.2680467642485576,
4.116910545370579,
2.806964554201015
],
[
3.6494738779974565,
2.8936635191488427,
9.110482947121833
],
[
1.342286964912292,
0.6142104149406761,
2.4759580697167713
],
[
3.5752336773337223,
6.396363649578746,
9.441489431606074
],
[
0,
0,
0
],
[
2.079559102524881,
5.258631605796018,
7.649412975289591
],
[
2.837961539721133,
1.7519424587234045,
4.268034526033255
],
[
1.5811917267286748,
2.4732884665180657,
1.4107836942746426
],
[
3.33632891551734,
4.537285598001356,
10.506663807048206
]
] |
[
[
3.613450522733733,
0,
0.8104495215464507
],
[
1.304070119512281,
7.010574064519421,
2.646352499776398
],
[
0,
0,
8.46064548
]
] |
[
51,
51,
51,
51,
16,
16,
16,
7,
7
] |
[
1,
1,
1
] | -0.246024
| 0.871
| 0.060145
| 12
| 12
|
[
"N",
"S",
"Sb"
] |
mp-15039
|
mp-15039
|
Ba2Yb(CuO2)4
|
# generated using pymatgen
data_Ba2Yb(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07800749
_cell_length_b 14.07800749
_cell_length_c 3.86422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.35415348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Yb(CuO2)4
_chemical_formula_sum 'Ba2 Yb1 Cu4 O8'
_cell_volume 206.54303388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36958300 0.63041700 0.50000000 1
Ba Ba1 1 0.63041700 0.36958300 0.50000000 1
Yb Yb2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.94277800 0.05722200 0.00000000 1
Cu Cu4 1 0.05722200 0.94277800 0.00000000 1
Cu Cu5 1 0.78780500 0.21219500 0.00000000 1
Cu Cu6 1 0.21219500 0.78780500 0.00000000 1
O O7 1 0.27994700 0.72005300 0.00000000 1
O O8 1 0.72005300 0.27994700 0.00000000 1
O O9 1 0.44705300 0.55294700 0.00000000 1
O O10 1 0.55294700 0.44705300 0.00000000 1
O O11 1 0.94645300 0.05354700 0.50000000 1
O O12 1 0.05354700 0.94645300 0.50000000 1
O O13 1 0.85326500 0.14673500 0.00000000 1
O O14 1 0.14673500 0.85326500 0.00000000 1
|
# generated using pymatgen
data_Ba2Yb(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83237000
_cell_length_b 27.89397999
_cell_length_c 3.86422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Yb(CuO2)4
_chemical_formula_sum 'Ba4 Yb2 Cu8 O16'
_cell_volume 413.08606740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63041700 0.50000000 1.0
Ba Ba1 1 0.50000000 0.86958300 0.50000000 1.0
Ba Ba2 1 0.50000000 0.13041700 0.50000000 1.0
Ba Ba3 1 0.00000000 0.36958300 0.50000000 1.0
Yb Yb4 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.55722200 0.00000000 1.0
Cu Cu7 1 0.00000000 0.94277800 0.00000000 1.0
Cu Cu8 1 0.50000000 0.71219500 0.00000000 1.0
Cu Cu9 1 0.00000000 0.78780500 0.00000000 1.0
Cu Cu10 1 0.00000000 0.05722200 0.00000000 1.0
Cu Cu11 1 0.50000000 0.44277800 0.00000000 1.0
Cu Cu12 1 0.00000000 0.21219500 0.00000000 1.0
Cu Cu13 1 0.50000000 0.28780500 0.00000000 1.0
O O14 1 0.00000000 0.72005300 0.00000000 1.0
O O15 1 0.50000000 0.77994700 0.00000000 1.0
O O16 1 0.00000000 0.55294700 0.00000000 1.0
O O17 1 0.50000000 0.94705300 0.00000000 1.0
O O18 1 0.50000000 0.55354700 0.50000000 1.0
O O19 1 0.00000000 0.94645300 0.50000000 1.0
O O20 1 0.50000000 0.64673500 0.00000000 1.0
O O21 1 0.00000000 0.85326500 0.00000000 1.0
O O22 1 0.50000000 0.22005300 0.00000000 1.0
O O23 1 0.00000000 0.27994700 0.00000000 1.0
O O24 1 0.50000000 0.05294700 0.00000000 1.0
O O25 1 0.00000000 0.44705300 0.00000000 1.0
O O26 1 0.00000000 0.05354700 0.50000000 1.0
O O27 1 0.50000000 0.44645300 0.50000000 1.0
O O28 1 0.00000000 0.14673500 0.00000000 1.0
O O29 1 0.50000000 0.35326500 0.00000000 1.0
|
[
[
1.4031972195372695,
1.9321135,
10.213198409115659
],
[
2.3935066860462375,
1.9321135,
3.3431777416785855
],
[
1.8983519527917534,
1.9321135,
13.817191820397122
],
[
3.5794489146982067,
6.803943954921702e-32,
11.975081450100719
],
[
0.21725499088530098,
3.864227,
1.5812947006935267
],
[
2.991062320338214,
6.803943954921702e-32,
7.692498114135912
],
[
0.8056415852452922,
6.803943954921702e-32,
5.863878036658336
],
[
1.0628758682563875,
3.864227,
7.736162797089425
],
[
2.73382803732712,
1.666470527018435e-31,
5.82021335370482
],
[
1.697327871102823,
6.803943954921702e-32,
12.35403410976799
],
[
2.0993760344806827,
6.803943954921702e-32,
1.2023420410262555
],
[
3.5934018015512263,
1.9321135,
12.076637809980635
],
[
0.20330210403228097,
1.9321135,
1.4797383408136098
],
[
3.239594557997712,
3.864227,
9.501444867262304
],
[
0.5571093475857974,
3.864227,
4.054931283531943
]
] |
[
[
3.7967039055835055,
0,
-0.5216313392057538
],
[
1.479445853774839e-15,
3.864227,
2.3661566133643897e-16
],
[
0,
0,
14.07800749
]
] |
[
56,
56,
70,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.929793
| 0
| 0
| 65
| 65
|
[
"Ba",
"Cu",
"O",
"Yb"
] |
mp-1105072
|
mp-1105072
|
Eu(GaS2)2
|
# generated using pymatgen
data_Eu(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01484224
_cell_length_b 6.01484224
_cell_length_c 10.48102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.33474209
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaS2)2
_chemical_formula_sum 'Eu2 Ga4 S8'
_cell_volume 330.56396084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.75000000 1
Eu Eu1 1 0.50000000 0.50000000 0.25000000 1
Ga Ga2 1 0.76022100 0.23835300 0.50000000 1
Ga Ga3 1 0.23977900 0.76164700 0.50000000 1
Ga Ga4 1 0.76164700 0.23977900 0.00000000 1
Ga Ga5 1 0.23835300 0.76022100 0.00000000 1
S S6 1 0.35016400 0.18484500 0.50000000 1
S S7 1 0.64983600 0.81515500 0.50000000 1
S S8 1 0.81515500 0.64983600 0.00000000 1
S S9 1 0.18484500 0.35016400 0.00000000 1
S S10 1 0.50000000 0.00000000 0.83465000 1
S S11 1 0.00000000 0.50000000 0.66535000 1
S S12 1 0.50000000 0.00000000 0.16535000 1
S S13 1 0.00000000 0.50000000 0.33465000 1
|
# generated using pymatgen
data_Eu(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07522200
_cell_length_b 10.38291801
_cell_length_c 10.48102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GaS2)2
_chemical_formula_sum 'Eu4 Ga8 S16'
_cell_volume 661.12792233
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.00000000 0.25000000 1.0
Eu Eu1 1 0.50000000 0.00000000 0.75000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.25000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.49928700 0.73906600 0.00000000 1.0
Ga Ga5 1 0.50071300 0.26093400 0.00000000 1.0
Ga Ga6 1 0.50071300 0.73906600 0.50000000 1.0
Ga Ga7 1 0.49928700 0.26093400 0.50000000 1.0
Ga Ga8 1 0.99928700 0.23906600 0.00000000 1.0
Ga Ga9 1 0.00071300 0.76093400 0.00000000 1.0
Ga Ga10 1 0.00071300 0.23906600 0.50000000 1.0
Ga Ga11 1 0.99928700 0.76093400 0.50000000 1.0
S S12 1 0.26750450 0.91734050 0.00000000 1.0
S S13 1 0.73249550 0.08265950 0.00000000 1.0
S S14 1 0.73249550 0.91734050 0.50000000 1.0
S S15 1 0.26750450 0.08265950 0.50000000 1.0
S S16 1 0.25000000 0.75000000 0.33465000 1.0
S S17 1 0.25000000 0.25000000 0.16535000 1.0
S S18 1 0.25000000 0.75000000 0.66535000 1.0
S S19 1 0.25000000 0.25000000 0.83465000 1.0
S S20 1 0.76750450 0.41734050 0.00000000 1.0
S S21 1 0.23249550 0.58265950 0.00000000 1.0
S S22 1 0.23249550 0.41734050 0.50000000 1.0
S S23 1 0.76750450 0.58265950 0.50000000 1.0
S S24 1 0.75000000 0.25000000 0.33465000 1.0
S S25 1 0.75000000 0.75000000 0.16535000 1.0
S S26 1 0.75000000 0.25000000 0.66535000 1.0
S S27 1 0.75000000 0.75000000 0.83465000 1.0
|
[
[
1.5340519714273144,
2.6217866322521854,
2.6202572500000003
],
[
1.5340519714273144,
2.6217866322521854,
7.86077175
],
[
-0.806516642563431,
3.986274510714778,
5.2405145
],
[
3.87462058541806,
1.2572987537895934,
5.2405145
],
[
-0.8021415263409196,
3.99375184618996,
10.481029
],
[
3.8702454691955497,
1.2498214183144103,
10.481029
],
[
0.0799718447711884,
1.8361105885919085,
5.2405145
],
[
2.9881320980834403,
3.407462675912462,
5.240514500000001
],
[
1.5066125652631057,
4.27432496442706,
10.481029
],
[
1.561491377591524,
0.9692483000773104,
10.481029
],
[
-1.4733691485726852,
2.6217866322521854,
1.73303814515
],
[
0.060682822854629226,
5.243573264504371,
3.5074763548500005
],
[
-1.4733691485726852,
2.6217866322521854,
8.74799085485
],
[
0.060682822854629226,
5.243573264504371,
6.97355264515
]
] |
[
[
6.01484224,
0,
3.683028648296148e-16
],
[
-2.9467382971453704,
5.243573264504371,
3.683028648296148e-16
],
[
0,
0,
10.481029
]
] |
[
63,
63,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.41404
| 0.2907
| 0.019274
| 66
| 66
|
[
"Eu",
"Ga",
"S"
] |
mp-505212
|
mp-505212
|
Cs3AuO
|
# generated using pymatgen
data_Cs3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09816199
_cell_length_b 8.09816199
_cell_length_c 7.18785400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999989
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3AuO
_chemical_formula_sum 'Cs6 Au2 O2'
_cell_volume 408.22800875
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15795900 0.31591700 0.25000000 1
Cs Cs1 1 0.84204100 0.15795900 0.75000000 1
Cs Cs2 1 0.31591700 0.15795900 0.75000000 1
Cs Cs3 1 0.68408300 0.84204100 0.25000000 1
Cs Cs4 1 0.15795900 0.84204100 0.25000000 1
Cs Cs5 1 0.84204100 0.68408300 0.75000000 1
Au Au6 1 0.66666700 0.33333300 0.25000000 1
Au Au7 1 0.33333300 0.66666700 0.75000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Cs3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09816199
_cell_length_b 8.09816199
_cell_length_c 7.18785400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3AuO
_chemical_formula_sum 'Cs6 Au2 O2'
_cell_volume 408.22800867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15795850 0.31591700 0.25000000 1.0
Cs Cs1 1 0.84204150 0.15795850 0.75000000 1.0
Cs Cs2 1 0.31591700 0.15795850 0.75000000 1.0
Cs Cs3 1 0.68408300 0.84204150 0.25000000 1.0
Cs Cs4 1 0.15795850 0.84204150 0.25000000 1.0
Cs Cs5 1 0.84204150 0.68408300 0.75000000 1.0
Au Au6 1 0.66666667 0.33333333 0.25000000 1.0
Au Au7 1 0.33333333 0.66666667 0.75000000 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
5.390890500000002,
5.905413742467952,
-2.130322749831954
],
[
1.7969635000000004,
1.1078002726072662,
1.9187663525407919
],
[
1.7969635000000008,
4.797620483074701,
4.049085034870226
],
[
5.3908905,
2.215593532000519,
-0.000004053334628032296
],
[
5.390890500000002,
5.905413742467952,
2.1303146289948063
],
[
1.7969635000000004,
1.107800272607267,
6.17940373136755
],
[
5.3908905,
2.337738005025073,
4.049080990511866
],
[
1.7969635000000017,
4.675476010050146,
-8.976268465626491e-9
],
[
0,
0,
0
],
[
3.593927,
0,
2.2006455984596247e-16
]
] |
[
[
7.187854,
0,
4.4012911969192494e-16
],
[
2.685057165699278e-15,
7.013214015075219,
-4.049081008464403
],
[
0,
0,
8.09816199
]
] |
[
55,
55,
55,
55,
55,
55,
79,
79,
8,
8
] |
[
1,
1,
1
] | -0.873694
| 1.3632
| 0
| 194
| 194
|
[
"Cs",
"Au",
"O"
] |
mp-1218119
|
mp-1218119
|
Ta6Mn(CS2)3
|
# generated using pymatgen
data_Ta6Mn(CS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72884564
_cell_length_b 5.72884564
_cell_length_c 8.92143695
_cell_angle_alpha 83.88523464
_cell_angle_beta 83.88523464
_cell_angle_gamma 119.97964633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta6Mn(CS2)3
_chemical_formula_sum 'Ta6 Mn1 C3 S6'
_cell_volume 247.80433377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12293000 0.12293000 0.63177300 1
Ta Ta1 1 0.45563100 0.78892700 0.63240100 1
Ta Ta2 1 0.78892700 0.45563100 0.63240100 1
Ta Ta3 1 0.21107300 0.54436900 0.36759900 1
Ta Ta4 1 0.54436900 0.21107300 0.36759900 1
Ta Ta5 1 0.87707000 0.87707000 0.36822700 1
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.16777900 0.83222100 0.50000000 1
C C8 1 0.50000000 0.50000000 0.50000000 1
C C9 1 0.83222100 0.16777900 0.50000000 1
S S10 1 0.27879300 0.27879300 0.17727600 1
S S11 1 0.60382400 0.94111100 0.17772200 1
S S12 1 0.94111100 0.60382400 0.17772200 1
S S13 1 0.05888900 0.39617600 0.82227800 1
S S14 1 0.39617600 0.05888900 0.82227800 1
S S15 1 0.72120700 0.72120700 0.82272400 1
|
# generated using pymatgen
data_Ta6Mn(CS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73060800
_cell_length_b 9.92163401
_cell_length_c 8.92143695
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.29675841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta6Mn(CS2)3
_chemical_formula_sum 'Ta12 Mn2 C6 S12'
_cell_volume 495.60866831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87707000 0.00000000 0.63177300 1.0
Ta Ta1 1 0.37772100 0.16664800 0.63240100 1.0
Ta Ta2 1 0.37772100 0.83335200 0.63240100 1.0
Ta Ta3 1 0.62227900 0.16664800 0.36759900 1.0
Ta Ta4 1 0.62227900 0.83335200 0.36759900 1.0
Ta Ta5 1 0.12293000 0.00000000 0.36822700 1.0
Ta Ta6 1 0.37707000 0.50000000 0.63177300 1.0
Ta Ta7 1 0.87772100 0.66664800 0.63240100 1.0
Ta Ta8 1 0.87772100 0.33335200 0.63240100 1.0
Ta Ta9 1 0.12227900 0.66664800 0.36759900 1.0
Ta Ta10 1 0.12227900 0.33335200 0.36759900 1.0
Ta Ta11 1 0.62293000 0.50000000 0.36822700 1.0
Mn Mn12 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.50000000 0.50000000 0.00000000 1.0
C C14 1 0.50000000 0.33222100 0.50000000 1.0
C C15 1 0.50000000 0.00000000 0.50000000 1.0
C C16 1 0.50000000 0.66777900 0.50000000 1.0
C C17 1 0.00000000 0.83222100 0.50000000 1.0
C C18 1 0.00000000 0.50000000 0.50000000 1.0
C C19 1 0.00000000 0.16777900 0.50000000 1.0
S S20 1 0.72120700 0.00000000 0.17727600 1.0
S S21 1 0.22753250 0.16864350 0.17772200 1.0
S S22 1 0.22753250 0.83135650 0.17772200 1.0
S S23 1 0.77246750 0.16864350 0.82227800 1.0
S S24 1 0.77246750 0.83135650 0.82227800 1.0
S S25 1 0.27879300 0.00000000 0.82272400 1.0
S S26 1 0.22120700 0.50000000 0.17727600 1.0
S S27 1 0.72753250 0.66864350 0.17772200 1.0
S S28 1 0.72753250 0.33135650 0.17772200 1.0
S S29 1 0.27246750 0.66864350 0.82227800 1.0
S S30 1 0.27246750 0.33135650 0.82227800 1.0
S S31 1 0.77879300 0.50000000 0.82272400 1.0
|
[
[
2.413553132454109,
4.276802408302866,
4.565879347222797
],
[
2.479376207889948,
1.029242266555361,
5.180925908843872
],
[
-0.4005234304749211,
2.654473018351355,
5.180925908843873
],
[
3.152359808932865,
2.2217653757367635,
2.5200341818523633
],
[
0.27246017056799654,
3.8469961275327567,
2.5200341818523633
],
[
0.338283246003835,
0.5994359857852524,
3.1350807434734382
],
[
0,
0,
0
],
[
4.246529110923848,
0.8181304015217099,
3.8504800453481183
],
[
1.375918189228972,
2.438119197044059,
3.8504800453481183
],
[
-1.4946927324659034,
4.058107992566408,
3.8504800453481183
],
[
1.984643658998518,
3.516777263485109,
0.7013402024803098
],
[
2.0833244803034257,
0.28715680278945505,
1.3078374666383663
],
[
-0.8310600587404625,
1.9318486220162543,
1.3078374666383663
],
[
3.5828964371984062,
2.9443897720718644,
6.393122624057869
],
[
0.6685118981545182,
4.5890815912986636,
6.393122624057869
],
[
0.7671927194594255,
1.3594611306030087,
6.9996198882159275
]
] |
[
[
5.696251524109782,
0,
-0.6102384296518821
],
[
-2.9444151456518384,
4.876238394088118,
-0.6102384296518821
],
[
0,
0,
8.92143695
]
] |
[
73,
73,
73,
73,
73,
73,
25,
6,
6,
6,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.064448
| 0
| 0.000856
| 12
| 12
|
[
"C",
"Mn",
"S",
"Ta"
] |
mp-1080021
|
mp-1080021
|
Nb2B3
|
# generated using pymatgen
data_Nb2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93791911
_cell_length_b 9.93791911
_cell_length_c 3.14203000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.72472194
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2B3
_chemical_formula_sum 'Nb4 B6'
_cell_volume 102.43683438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56884400 0.43115600 0.75000000 1
Nb Nb1 1 0.43115600 0.56884400 0.25000000 1
Nb Nb2 1 0.29739000 0.70261000 0.75000000 1
Nb Nb3 1 0.70261000 0.29739000 0.25000000 1
B B4 1 0.97701800 0.02298200 0.75000000 1
B B5 1 0.02298200 0.97701800 0.25000000 1
B B6 1 0.88426100 0.11573900 0.75000000 1
B B7 1 0.11573900 0.88426100 0.25000000 1
B B8 1 0.16517000 0.83483000 0.75000000 1
B B9 1 0.83483000 0.16517000 0.25000000 1
|
# generated using pymatgen
data_Nb2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32754200
_cell_length_b 19.59531600
_cell_length_c 3.14203000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2B3
_chemical_formula_sum 'Nb8 B12'
_cell_volume 204.87366877
_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
Nb Nb0 1 0.00000000 0.43115600 0.25000000 1.0
Nb Nb1 1 0.50000000 0.06884400 0.75000000 1.0
Nb Nb2 1 0.50000000 0.20261000 0.25000000 1.0
Nb Nb3 1 0.00000000 0.29739000 0.75000000 1.0
Nb Nb4 1 0.50000000 0.93115600 0.25000000 1.0
Nb Nb5 1 0.00000000 0.56884400 0.75000000 1.0
Nb Nb6 1 0.00000000 0.70261000 0.25000000 1.0
Nb Nb7 1 0.50000000 0.79739000 0.75000000 1.0
B B8 1 0.00000000 0.02298200 0.25000000 1.0
B B9 1 0.50000000 0.47701800 0.75000000 1.0
B B10 1 0.00000000 0.11573900 0.25000000 1.0
B B11 1 0.50000000 0.38426100 0.75000000 1.0
B B12 1 0.50000000 0.33483000 0.25000000 1.0
B B13 1 0.00000000 0.16517000 0.75000000 1.0
B B14 1 0.50000000 0.52298200 0.25000000 1.0
B B15 1 0.00000000 0.97701800 0.75000000 1.0
B B16 1 0.50000000 0.61573900 0.25000000 1.0
B B17 1 0.00000000 0.88426100 0.75000000 1.0
B B18 1 0.00000000 0.83483000 0.25000000 1.0
B B19 1 0.50000000 0.66517000 0.75000000 1.0
|
[
[
0.7855075000000006,
1.414440875149473,
8.329396267299598
],
[
2.356522500000001,
1.8661370946560571,
1.051437619990476
],
[
0.7855075000000009,
2.3049668873650635,
3.6356299334259785
],
[
2.3565225000000005,
0.9756110824404663,
5.745203953864095
],
[
0.7855075,
0.07539424290207015,
0.4439835813837195
],
[
2.3565225000000014,
3.2051837269034595,
8.936850305906354
],
[
0.7855075000000001,
0.37969081364732166,
2.2359331531533555
],
[
2.3565225000000014,
2.900887156158208,
7.1449007341367174
],
[
0.785507500000001,
2.738724906532751,
6.189955454727672
],
[
2.3565225,
0.5418530632727796,
3.190878432562403
]
] |
[
[
3.14203,
0,
1.923938491162479e-16
],
[
1.2559918129586772e-15,
3.28057796980553,
-0.5570852227099237
],
[
0,
0,
9.937919109999998
]
] |
[
41,
41,
41,
41,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.747292
| 0
| 0
| 63
| 63
|
[
"B",
"Nb"
] |
mp-777889
|
mp-777889
|
Li4Fe(TeO4)3
|
# generated using pymatgen
data_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21330900
_cell_length_b 5.48990358
_cell_length_c 7.55573303
_cell_angle_alpha 86.03091569
_cell_angle_beta 89.87545528
_cell_angle_gamma 89.89870257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe(TeO4)3
_chemical_formula_sum 'Li4 Fe1 Te3 O12'
_cell_volume 215.72988101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99640100 0.58319900 0.26259700 1
Li Li1 1 0.50508500 0.05413800 0.80653200 1
Li Li2 1 0.00612000 0.59246800 0.81001700 1
Li Li3 1 0.49457200 0.02341800 0.24701200 1
Fe Fe4 1 0.00167300 0.01692500 0.00167900 1
Te Te5 1 0.49936000 0.49964200 0.50430400 1
Te Te6 1 0.00002600 0.00375500 0.50176200 1
Te Te7 1 0.49982300 0.50110000 0.00095000 1
O O8 1 0.69461600 0.80734400 0.42293200 1
O O9 1 0.87466100 0.98709300 0.74038200 1
O O10 1 0.67362400 0.18780000 0.04770000 1
O O11 1 0.81341700 0.30789100 0.42300900 1
O O12 1 0.20820100 0.31046600 0.92900300 1
O O13 1 0.63894700 0.48859900 0.75063600 1
O O14 1 0.36428500 0.48148700 0.24854400 1
O O15 1 0.80471700 0.67841500 0.04916100 1
O O16 1 0.17634800 0.67987900 0.56470000 1
O O17 1 0.30572400 0.79276800 0.93643700 1
O O18 1 0.12114600 0.97338800 0.25913500 1
O O19 1 0.32125300 0.17262600 0.56470700 1
|
# generated using pymatgen
data_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21330900
_cell_length_b 5.48990358
_cell_length_c 7.55573303
_cell_angle_alpha 86.03091569
_cell_angle_beta 89.87545528
_cell_angle_gamma 89.89870257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe(TeO4)3
_chemical_formula_sum 'Li4 Fe1 Te3 O12'
_cell_volume 215.72988110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99640100 0.58319900 0.26259700 1.0
Li Li1 1 0.50508500 0.05413800 0.80653200 1.0
Li Li2 1 0.00612000 0.59246800 0.81001700 1.0
Li Li3 1 0.49457200 0.02341800 0.24701200 1.0
Fe Fe4 1 0.00167300 0.01692500 0.00167900 1.0
Te Te5 1 0.49936000 0.49964200 0.50430400 1.0
Te Te6 1 0.00002600 0.00375500 0.50176200 1.0
Te Te7 1 0.49982300 0.50110000 0.00095000 1.0
O O8 1 0.69461600 0.80734400 0.42293200 1.0
O O9 1 0.87466100 0.98709300 0.74038200 1.0
O O10 1 0.67362400 0.18780000 0.04770000 1.0
O O11 1 0.81341700 0.30789100 0.42300900 1.0
O O12 1 0.20820100 0.31046600 0.92900300 1.0
O O13 1 0.63894700 0.48859900 0.75063600 1.0
O O14 1 0.36428500 0.48148700 0.24854400 1.0
O O15 1 0.80471700 0.67841500 0.04916100 1.0
O O16 1 0.17634800 0.67987900 0.56470000 1.0
O O17 1 0.30572400 0.79276800 0.93643700 1.0
O O18 1 0.12114600 0.97338800 0.25913500 1.0
O O19 1 0.32125300 0.17262600 0.56470700 1.0
|
[
[
5.199712839933104,
3.194022928731042,
2.217020620279207
],
[
2.6336387011880875,
0.2964991594903989,
6.12023672382561
],
[
0.03716649572379935,
3.244786730668988,
6.345480123724066
],
[
2.5785585193380696,
0.12825404183653186,
1.8808602052463808
],
[
0.008872139470869574,
0.09269363985324544,
0.019136555412233927
],
[
2.607748656339171,
2.73640387613325,
4.005909832455793
],
[
0.0001688901402688359,
0.020565117734058294,
3.792606915855215
],
[
2.610175359753902,
2.7443889471469003,
0.20326067749400986
],
[
3.628408509496523,
4.421604370675248,
3.510224550870845
],
[
4.568632683258787,
5.406040947926712,
5.97913715569149
],
[
3.5134694304252134,
1.0285297231574295,
0.4394063662034828
],
[
4.243318222623792,
1.6862355963400646,
3.3223598696601804
],
[
1.0881705230642638,
1.7003381737475747,
7.139635497864107
],
[
3.3353590385755503,
2.6759243567891207,
5.864514141185526
],
[
1.90340139029252,
2.6369738594989416,
2.0650259278828065
],
[
4.201252797212447,
3.715495165792585,
0.6383651730498869
],
[
0.9253917738529003,
3.7235130971807773,
4.527075716276206
],
[
1.6008697006890382,
4.341775567455107,
7.380185324534854
],
[
0.640213732323749,
5.330982375744217,
2.3292163715521417
],
[
1.676320119550198,
0.9454258359412908,
4.336013940987265
]
] |
[
[
5.213296683461276,
0,
0.01133224129030633
],
[
0.008880007056948797,
5.4767290902951515,
0.3800012298484636
],
[
0,
0,
7.55573303
]
] |
[
3,
3,
3,
3,
26,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.775325
| 0
| 0.070431
| 1
| 1
|
[
"Fe",
"Li",
"O",
"Te"
] |
mp-540924
|
mp-540924
|
NbTeI3
|
# generated using pymatgen
data_NbTeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89781600
_cell_length_b 7.46961400
_cell_length_c 13.70493885
_cell_angle_alpha 79.28107310
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTeI3
_chemical_formula_sum 'Nb4 Te4 I12'
_cell_volume 794.39692957
_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
Nb Nb0 1 0.63745400 0.06555100 0.84551300 1
Nb Nb1 1 0.63745400 0.93444900 0.65448700 1
Nb Nb2 1 0.36254600 0.93444900 0.15448700 1
Nb Nb3 1 0.36254600 0.06555100 0.34551300 1
Te Te4 1 0.89349300 0.82920200 0.80581900 1
Te Te5 1 0.89349300 0.17079800 0.69418100 1
Te Te6 1 0.10650700 0.17079800 0.19418100 1
Te Te7 1 0.10650700 0.82920200 0.30581900 1
I I8 1 0.67397800 0.84960300 0.04573600 1
I I9 1 0.67397800 0.15039700 0.45426400 1
I I10 1 0.32602200 0.15039700 0.95426400 1
I I11 1 0.32602200 0.84960300 0.54573600 1
I I12 1 0.79160900 0.34952400 0.92069500 1
I I13 1 0.79160900 0.65047600 0.57930500 1
I I14 1 0.20839100 0.65047600 0.07930500 1
I I15 1 0.20839100 0.34952400 0.42069500 1
I I16 1 0.43888300 0.24874000 0.68873400 1
I I17 1 0.43888300 0.75126000 0.81126600 1
I I18 1 0.56111700 0.75126000 0.31126600 1
I I19 1 0.56111700 0.24874000 0.18873400 1
|
# generated using pymatgen
data_NbTeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46961400
_cell_length_b 7.89781600
_cell_length_c 13.70493885
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.71892690
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTeI3
_chemical_formula_sum 'Nb4 Te4 I12'
_cell_volume 794.39692939
_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
Nb Nb0 1 0.06555100 0.36254600 0.15448700 1.0
Nb Nb1 1 0.93444900 0.36254600 0.34551300 1.0
Nb Nb2 1 0.93444900 0.63745400 0.84551300 1.0
Nb Nb3 1 0.06555100 0.63745400 0.65448700 1.0
Te Te4 1 0.82920200 0.10650700 0.19418100 1.0
Te Te5 1 0.17079800 0.10650700 0.30581900 1.0
Te Te6 1 0.17079800 0.89349300 0.80581900 1.0
Te Te7 1 0.82920200 0.89349300 0.69418100 1.0
I I8 1 0.84960300 0.32602200 0.95426400 1.0
I I9 1 0.15039700 0.32602200 0.54573600 1.0
I I10 1 0.15039700 0.67397800 0.04573600 1.0
I I11 1 0.84960300 0.67397800 0.45426400 1.0
I I12 1 0.34952400 0.20839100 0.07930500 1.0
I I13 1 0.65047600 0.20839100 0.42069500 1.0
I I14 1 0.65047600 0.79160900 0.92069500 1.0
I I15 1 0.34952400 0.79160900 0.57930500 1.0
I I16 1 0.24874000 0.56111700 0.31126600 1.0
I I17 1 0.75126000 0.56111700 0.18873400 1.0
I I18 1 0.75126000 0.43888300 0.68873400 1.0
I I19 1 0.24874000 0.43888300 0.81126600 1.0
|
[
[
0.4810971282737831,
5.034494400463999,
2.02616603365028
],
[
6.8581826428019195,
5.034494400463999,
3.4370209323533536
],
[
6.8581826428019195,
2.8633215995359995,
10.289490357353353
],
[
0.48109712827378326,
2.8633215995359995,
8.87863545865028
],
[
6.085745464735515,
7.056643311288001,
1.5092429372671472
],
[
1.2535343063401876,
7.056643311288001,
3.953944028736488
],
[
1.253534306340188,
0.8411726887120001,
10.80641345373649
],
[
6.085745464735515,
0.8411726887120001,
8.361712362267143
],
[
6.235474111345231,
5.3229542320480006,
11.89779122174571
],
[
1.1038056597304724,
5.3229542320480006,
7.270334594257924
],
[
1.1038056597304724,
2.5748617679519996,
0.41786516925792355
],
[
6.235474111345231,
2.5748617679519996,
5.045321796745712
],
[
2.565254422705464,
6.251982225943999,
0.6012826133010036
],
[
4.77402534837024,
6.251982225943999,
4.8619043527026315
],
[
4.77402534837024,
1.645833774056,
11.71437377770263
],
[
2.5652544227054643,
1.645833774056,
7.453752038301005
],
[
1.82557245025737,
3.466217179528,
3.9203113772333444
],
[
5.513707320818333,
3.466217179528,
1.5428755887702905
],
[
5.513707320818333,
4.431598820472001,
8.39534501377029
],
[
1.82557245025737,
4.431598820472001,
10.772780802233344
]
] |
[
[
7.339279771075703,
0,
-1.3892824589963668
],
[
-4.836017542327376e-16,
7.897816,
4.836017542327376e-16
],
[
0,
0,
13.70493885
]
] |
[
41,
41,
41,
41,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.770303
| 0.5118
| 0
| 13
| 13
|
[
"Nb",
"Te",
"I"
] |
mp-1072037
|
mp-1072037
|
HoCuGe
|
# generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21871357
_cell_length_b 4.21871357
_cell_length_c 7.36740300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999327
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuGe
_chemical_formula_sum 'Ho2 Cu2 Ge2'
_cell_volume 113.55471399
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Ge Ge4 1 0.33333300 0.66666700 0.75000000 1
Ge Ge5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21871357
_cell_length_b 4.21871357
_cell_length_c 7.36740300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuGe
_chemical_formula_sum 'Ho2 Cu2 Ge2'
_cell_volume 113.55470624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.75000000 1.0
Ge Ge5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
3.6837015
],
[
0,
0,
0
],
[
2.1093569995720256,
1.217837666342305,
5.525552250000001
],
[
-2.301386488469504e-16,
2.435675332684611,
1.8418507500000008
],
[
2.1093569995720256,
1.217837666342305,
1.841850750000001
],
[
-2.301386488469504e-16,
2.435675332684611,
5.5255522500000005
]
] |
[
[
4.21871399914405,
0,
1.1950644130101342e-15
],
[
-2.1093569995720256,
3.6535129990269155,
2.5832170350100016e-16
],
[
0,
0,
7.367403
]
] |
[
67,
67,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.679105
| 0
| 0.007001
| 194
| 194
|
[
"Cu",
"Ge",
"Ho"
] |
mp-567220
|
mp-567220
|
Hf2SbP
|
# generated using pymatgen
data_Hf2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80737571
_cell_length_b 3.80737571
_cell_length_c 13.21328300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SbP
_chemical_formula_sum 'Hf4 Sb2 P2'
_cell_volume 165.87955434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.89788600 1
Hf Hf1 1 0.33333300 0.66666700 0.39788600 1
Hf Hf2 1 0.66666700 0.33333300 0.60211400 1
Hf Hf3 1 0.33333300 0.66666700 0.10211400 1
Sb Sb4 1 0.33333300 0.66666700 0.75000000 1
Sb Sb5 1 0.66666700 0.33333300 0.25000000 1
P P6 1 0.00000000 0.00000000 0.00000000 1
P P7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Hf2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80737571
_cell_length_b 3.80737571
_cell_length_c 13.21328300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SbP
_chemical_formula_sum 'Hf4 Sb2 P2'
_cell_volume 165.87954607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.89788600 1.0
Hf Hf1 1 0.33333333 0.66666667 0.39788600 1.0
Hf Hf2 1 0.66666667 0.33333333 0.60211400 1.0
Hf Hf3 1 0.33333333 0.66666667 0.10211400 1.0
Sb Sb4 1 0.33333333 0.66666667 0.75000000 1.0
Sb Sb5 1 0.66666667 0.33333333 0.25000000 1.0
P P6 1 0.00000000 0.00000000 0.00000000 1.0
P P7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.7720286145140553e-16,
2.1981893348124895,
1.3492611802620011
],
[
1.9036880011730957,
1.0990946674062447,
7.9559026802620005
],
[
3.7720286145140553e-16,
2.1981893348124895,
5.257380319737999
],
[
1.9036880011730957,
1.0990946674062447,
11.864021819738001
],
[
1.9036880011730957,
1.0990946674062447,
3.3033207499999993
],
[
3.7720286145140553e-16,
2.1981893348124895,
9.909962250000001
],
[
0,
0,
0
],
[
0,
0,
6.6066415
]
] |
[
[
3.807376002346191,
0,
1.0785418419631904e-15
],
[
-1.9036880011730957,
3.2972840022187335,
2.3313452382014406e-16
],
[
0,
0,
13.213283
]
] |
[
72,
72,
72,
72,
51,
51,
15,
15
] |
[
1,
1,
1
] | -1.030308
| 0
| 0
| 194
| 194
|
[
"Hf",
"Sb",
"P"
] |
mp-1184093
|
mp-1184093
|
DyTh3
|
# generated using pymatgen
data_DyTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03132600
_cell_length_b 5.03132600
_cell_length_c 5.03132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTh3
_chemical_formula_sum 'Dy1 Th3'
_cell_volume 127.36420051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.50000000 0.50000000 0.00000000 1
Th Th2 1 0.00000000 0.50000000 0.50000000 1
Th Th3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03132600
_cell_length_b 5.03132600
_cell_length_c 5.03132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTh3
_chemical_formula_sum 'Dy1 Th3'
_cell_volume 127.36420051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.50000000 0.50000000 0.00000000 1.0
Th Th2 1 0.00000000 0.50000000 0.50000000 1.0
Th Th3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.515663,
2.515663,
3.080798640683428e-16
],
[
-1.540399320341714e-16,
2.515663,
2.515663
],
[
2.515663,
0,
2.515663
]
] |
[
[
5.031326,
0,
3.080798640683428e-16
],
[
-3.080798640683428e-16,
5.031326,
3.080798640683428e-16
],
[
0,
0,
5.031326
]
] |
[
66,
90,
90,
90
] |
[
1,
1,
1
] | 0.034578
| 0
| 0.034578
| 221
| 221
|
[
"Dy",
"Th"
] |
mp-21144
|
mp-21144
|
TbCoGe
|
# generated using pymatgen
data_TbCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26130300
_cell_length_b 6.95269600
_cell_length_c 7.16638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoGe
_chemical_formula_sum 'Tb4 Co4 Ge4'
_cell_volume 212.32241885
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.48695800 0.69596000 1
Tb Tb1 1 0.75000000 0.51304200 0.30404000 1
Tb Tb2 1 0.25000000 0.98695800 0.80404000 1
Tb Tb3 1 0.75000000 0.01304200 0.19596000 1
Co Co4 1 0.75000000 0.34614500 0.93125700 1
Co Co5 1 0.25000000 0.15385500 0.43125700 1
Co Co6 1 0.75000000 0.84614500 0.56874300 1
Co Co7 1 0.25000000 0.65385500 0.06874300 1
Ge Ge8 1 0.25000000 0.79993500 0.39919600 1
Ge Ge9 1 0.75000000 0.70006500 0.89919600 1
Ge Ge10 1 0.25000000 0.29993500 0.10080400 1
Ge Ge11 1 0.75000000 0.20006500 0.60080400 1
|
# generated using pymatgen
data_TbCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26130300
_cell_length_b 6.95269600
_cell_length_c 7.16638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoGe
_chemical_formula_sum 'Tb4 Co4 Ge4'
_cell_volume 212.32241885
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.48695800 0.30404000 1.0
Tb Tb1 1 0.75000000 0.51304200 0.69596000 1.0
Tb Tb2 1 0.25000000 0.98695800 0.19596000 1.0
Tb Tb3 1 0.75000000 0.01304200 0.80404000 1.0
Co Co4 1 0.75000000 0.34614500 0.06874300 1.0
Co Co5 1 0.25000000 0.15385500 0.56874300 1.0
Co Co6 1 0.75000000 0.84614500 0.43125700 1.0
Co Co7 1 0.25000000 0.65385500 0.93125700 1.0
Ge Ge8 1 0.25000000 0.79993500 0.60080400 1.0
Ge Ge9 1 0.75000000 0.70006500 0.10080400 1.0
Ge Ge10 1 0.25000000 0.29993500 0.89919600 1.0
Ge Ge11 1 0.75000000 0.20006500 0.39919600 1.0
|
[
[
1.0653257499999997,
3.3856709387680004,
4.987518000560001
],
[
3.19597725,
3.567025061232,
2.1788679994400004
],
[
1.0653257499999995,
6.862018938768,
5.76206099944
],
[
3.19597725,
0.090677061232,
1.40432500056
],
[
3.19597725,
2.40664095692,
6.673747127202001
],
[
1.06532575,
1.06970704308,
3.090554127202
],
[
3.1959772499999994,
5.88298895692,
4.075831872798001
],
[
1.0653257499999997,
4.54605504308,
0.49263887279800034
],
[
1.0653257499999995,
5.56170487476,
2.8607926256560003
],
[
3.1959772499999994,
4.867339125240001,
6.443985625656
],
[
1.0653257499999997,
2.08535687476,
0.7224003743440003
],
[
3.19597725,
1.39099112524,
4.305593374344
]
] |
[
[
4.261303,
0,
2.6092955395735067e-16
],
[
-4.257298450922303e-16,
6.952696,
4.257298450922303e-16
],
[
0,
0,
7.166386
]
] |
[
65,
65,
65,
65,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.6513
| 0
| 0
| 62
| 62
|
[
"Co",
"Ge",
"Tb"
] |
mp-1079089
|
mp-1079089
|
Dy(SiIr)2
|
# generated using pymatgen
data_Dy(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12809700
_cell_length_b 4.12809700
_cell_length_c 9.87145400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiIr)2
_chemical_formula_sum 'Dy2 Si4 Ir4'
_cell_volume 168.22127227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.25495200 1
Dy Dy1 1 0.50000000 0.00000000 0.74504800 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.00000000 0.50000000 0.86893200 1
Si Si5 1 0.50000000 0.00000000 0.13106800 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1
Ir Ir8 1 0.00000000 0.50000000 0.62867300 1
Ir Ir9 1 0.50000000 0.00000000 0.37132700 1
|
# generated using pymatgen
data_Dy(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12809700
_cell_length_b 4.12809700
_cell_length_c 9.87145400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiIr)2
_chemical_formula_sum 'Dy2 Si4 Ir4'
_cell_volume 168.22127227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.25495200 1.0
Dy Dy1 1 0.50000000 0.00000000 0.74504800 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.86893200 1.0
Si Si5 1 0.50000000 0.00000000 0.13106800 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.62867300 1.0
Ir Ir9 1 0.50000000 0.00000000 0.37132700 1.0
|
[
[
-1.2638651944049479e-16,
2.0640485,
2.5167469402080003
],
[
2.0640485,
0,
7.354707059792
],
[
0,
0,
4.935727
],
[
2.0640485,
2.0640485,
4.935727
],
[
-1.2638651944049479e-16,
2.0640485,
8.577622267128
],
[
2.0640485,
0,
1.293831732872
],
[
0,
0,
0
],
[
2.0640485,
2.0640485,
2.5277303888098957e-16
],
[
-1.2638651944049479e-16,
2.0640485,
6.205916600542
],
[
2.0640485,
0,
3.6655373994580005
]
] |
[
[
4.128097,
0,
2.5277303888098957e-16
],
[
-2.5277303888098957e-16,
4.128097,
2.5277303888098957e-16
],
[
0,
0,
9.871454
]
] |
[
66,
66,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -1.064349
| 0
| 0.028524
| 129
| 129
|
[
"Dy",
"Ir",
"Si"
] |
mp-1245993
|
mp-1245993
|
Sr3RhN3
|
# generated using pymatgen
data_Sr3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72756905
_cell_length_b 7.72796473
_cell_length_c 5.35454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98482601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3RhN3
_chemical_formula_sum 'Sr6 Rh2 N6'
_cell_volume 276.96668554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90742800 0.63629000 0.25000000 1
Sr Sr1 1 0.72881000 0.09263500 0.25000000 1
Sr Sr2 1 0.36385700 0.27107300 0.25000000 1
Sr Sr3 1 0.09257200 0.36371000 0.75000000 1
Sr Sr4 1 0.27119000 0.90736500 0.75000000 1
Sr Sr5 1 0.63614300 0.72892700 0.75000000 1
Rh Rh6 1 0.66654700 0.33326700 0.75000000 1
Rh Rh7 1 0.33345300 0.66673300 0.25000000 1
N N8 1 0.89473400 0.59741500 0.75000000 1
N N9 1 0.70270600 0.10521900 0.75000000 1
N N10 1 0.40251300 0.29726700 0.75000000 1
N N11 1 0.10526600 0.40258500 0.25000000 1
N N12 1 0.29729400 0.89478100 0.25000000 1
N N13 1 0.59748700 0.70273300 0.25000000 1
|
# generated using pymatgen
data_Sr3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72776689
_cell_length_b 7.72776689
_cell_length_c 5.35454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3RhN3
_chemical_formula_sum 'Sr6 Rh2 N6'
_cell_volume 276.92435278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90737467 0.63611700 0.25000000 1.0
Sr Sr1 1 0.72874233 0.09262533 0.25000000 1.0
Sr Sr2 1 0.36388300 0.27125767 0.25000000 1.0
Sr Sr3 1 0.09262533 0.36388300 0.75000000 1.0
Sr Sr4 1 0.27125767 0.90737467 0.75000000 1.0
Sr Sr5 1 0.63611700 0.72874233 0.75000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.75000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.89468067 0.59724200 0.75000000 1.0
N N9 1 0.70256133 0.10531933 0.75000000 1.0
N N10 1 0.40275800 0.29743867 0.75000000 1.0
N N11 1 0.10531933 0.40275800 0.25000000 1.0
N N12 1 0.29743867 0.89468067 0.25000000 1.0
N N13 1 0.59724200 0.70256133 0.25000000 1.0
|
[
[
4.015908,
4.259094199546157,
4.554727064521034
],
[
4.015908,
0.6200650508022414,
5.27415379600116
],
[
4.015908,
1.8144642253588383,
1.764789299081271
],
[
1.3386360000000004,
2.4345426634348053,
-0.6893677983968863
],
[
1.3386359999999995,
6.073571812178719,
-1.4087945298770133
],
[
1.3386359999999997,
4.879172637622124,
2.1005699670428757
],
[
1.3386359999999997,
2.230768276415076,
3.8636408995273954
],
[
4.015908,
4.462424575320641,
0.0019745598457482434
],
[
1.3386359999999997,
3.9988790664977714,
4.606776708348507
],
[
1.338636,
0.7042977770859938,
5.023831285599666
],
[
1.3386359999999997,
1.9897973493477616,
1.9623394851992266
],
[
4.015908,
2.6947577964831906,
-0.7414174422243601
],
[
4.015908,
5.989339085894969,
-1.1584720194755194
],
[
4.015908,
4.7038395136332,
1.9030197809249196
]
] |
[
[
5.354544,
0,
3.2787125852468324e-16
],
[
-4.098670479452183e-16,
6.693636862980962,
-3.8622097838758522
],
[
0,
0,
7.72756905
]
] |
[
38,
38,
38,
38,
38,
38,
45,
45,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.61289
| 0
| 0.00347
| 176
| 176
|
[
"N",
"Rh",
"Sr"
] |
mp-2072
|
mp-2072
|
KTe
|
# generated using pymatgen
data_KTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65870004
_cell_length_b 5.65870004
_cell_length_c 12.44790200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000048
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTe
_chemical_formula_sum 'K4 Te4'
_cell_volume 345.19153464
_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 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
K K2 1 0.33333300 0.66666700 0.25000000 1
K K3 1 0.66666700 0.33333300 0.75000000 1
Te Te4 1 0.33333300 0.66666700 0.63603900 1
Te Te5 1 0.66666700 0.33333300 0.13603900 1
Te Te6 1 0.66666700 0.33333300 0.36396100 1
Te Te7 1 0.33333300 0.66666700 0.86396100 1
|
# generated using pymatgen
data_KTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65870004
_cell_length_b 5.65870004
_cell_length_c 12.44790200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTe
_chemical_formula_sum 'K4 Te4'
_cell_volume 345.19153617
_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 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.33333333 0.66666667 0.25000000 1.0
K K3 1 0.66666667 0.33333333 0.75000000 1.0
Te Te4 1 0.33333333 0.66666667 0.63603900 1.0
Te Te5 1 0.66666667 0.33333333 0.13603900 1.0
Te Te6 1 0.66666667 0.33333333 0.36396100 1.0
Te Te7 1 0.33333333 0.66666667 0.86396100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
6.223951
],
[
2.8293499994725075,
1.6335259996291902,
9.335926500000001
],
[
-1.9135248942878995e-16,
3.2670519992583813,
3.111975500000002
],
[
2.8293499994725075,
1.6335259996291902,
4.530550859822001
],
[
-1.9135248942878995e-16,
3.2670519992583813,
10.754501859822
],
[
-1.9135248942878995e-16,
3.2670519992583813,
7.917351140178001
],
[
2.8293499994725075,
1.6335259996291902,
1.6934001401780012
]
] |
[
[
5.658699998945016,
0,
1.6029792477071785e-15
],
[
-2.829349999472509,
4.900577998887572,
3.4649544456604997e-16
],
[
0,
0,
12.447902
]
] |
[
19,
19,
19,
19,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.049814
| 0.6709
| 0
| 194
| 194
|
[
"K",
"Te"
] |
mp-5620
|
mp-5620
|
TmB2Ru3
|
# generated using pymatgen
data_TmB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48562696
_cell_length_b 5.48562696
_cell_length_c 3.03126200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998743
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmB2Ru3
_chemical_formula_sum 'Tm1 B2 Ru3'
_cell_volume 78.99629142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TmB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48562696
_cell_length_b 5.48562696
_cell_length_c 3.03126200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmB2Ru3
_chemical_formula_sum 'Tm1 B2 Ru3'
_cell_volume 78.99628149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.0312620000000012,
3.1671286031898283,
-6.948296061668607e-7
],
[
3.0312620000000003,
1.5835643015949141,
2.7428131325851974
],
[
1.5156310000000008,
2.375346452392371,
1.3714062188777953
],
[
1.5156310000000004,
2.375346452392371,
-1.3714072611222046
],
[
1.5156310000000017,
4.750692904784742,
-0.0000010422444094437822
]
] |
[
[
3.031262,
0,
1.856112652838502e-16
],
[
1.818835415347321e-15,
4.750692904784742,
-2.7428145222444096
],
[
0,
0,
5.48562696
]
] |
[
69,
5,
5,
44,
44,
44
] |
[
1,
1,
1
] | -0.485163
| 0
| 0
| 191
| 191
|
[
"Tm",
"B",
"Ru"
] |
mp-1103397
|
mp-1103397
|
BaSnF4
|
# generated using pymatgen
data_BaSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42254400
_cell_length_b 4.42254400
_cell_length_c 11.21451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF4
_chemical_formula_sum 'Ba2 Sn2 F8'
_cell_volume 219.34342841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.63231700 1
Ba Ba1 1 0.50000000 0.00000000 0.36768300 1
Sn Sn2 1 0.00000000 0.50000000 0.12868400 1
Sn Sn3 1 0.50000000 0.00000000 0.87131600 1
F F4 1 0.00000000 0.00000000 0.81295500 1
F F5 1 0.50000000 0.50000000 0.81295500 1
F F6 1 0.50000000 0.50000000 0.18704500 1
F F7 1 0.00000000 0.00000000 0.18704500 1
F F8 1 0.00000000 0.00000000 0.50000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
F F10 1 0.00000000 0.50000000 0.31701000 1
F F11 1 0.50000000 0.00000000 0.68299000 1
|
# generated using pymatgen
data_BaSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42254400
_cell_length_b 4.42254400
_cell_length_c 11.21451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF4
_chemical_formula_sum 'Ba2 Sn2 F8'
_cell_volume 219.34342841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.63231700 1.0
Ba Ba1 1 0.50000000 0.00000000 0.36768300 1.0
Sn Sn2 1 0.00000000 0.50000000 0.12868400 1.0
Sn Sn3 1 0.50000000 0.00000000 0.87131600 1.0
F F4 1 0.00000000 0.00000000 0.81295500 1.0
F F5 1 0.50000000 0.50000000 0.81295500 1.0
F F6 1 0.50000000 0.50000000 0.18704500 1.0
F F7 1 0.00000000 0.00000000 0.18704500 1.0
F F8 1 0.00000000 0.00000000 0.50000000 1.0
F F9 1 0.50000000 0.50000000 0.50000000 1.0
F F10 1 0.00000000 0.50000000 0.31701000 1.0
F F11 1 0.50000000 0.00000000 0.68299000 1.0
|
[
[
-1.3540135884220832e-16,
2.211272,
7.091125319670001
],
[
2.211272,
0,
4.12338468033
],
[
-1.3540135884220832e-16,
2.211272,
1.4431280048400001
],
[
2.211272,
0,
9.77138199516
],
[
0,
0,
9.11689197705
],
[
2.211272,
2.211272,
9.11689197705
],
[
2.211272,
2.211272,
2.0976180229500003
],
[
0,
0,
2.09761802295
],
[
0,
0,
5.607255
],
[
2.211272,
2.211272,
5.607255
],
[
-1.3540135884220832e-16,
2.211272,
3.5551118151000005
],
[
2.211272,
0,
7.659398184900001
]
] |
[
[
4.422544,
0,
2.7080271768441663e-16
],
[
-2.7080271768441663e-16,
4.422544,
2.7080271768441663e-16
],
[
0,
0,
11.21451
]
] |
[
56,
56,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.379664
| 3.8059
| 0
| 129
| 129
|
[
"Ba",
"F",
"Sn"
] |
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