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-940
|
mp-940
|
GdN
|
# generated using pymatgen
data_GdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52721974
_cell_length_b 3.52721974
_cell_length_c 3.52721974
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdN
_chemical_formula_sum 'Gd1 N1'
_cell_volume 31.03005553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
N N1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98824199
_cell_length_b 4.98824199
_cell_length_c 4.98824199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdN
_chemical_formula_sum 'Gd4 N4'
_cell_volume 124.12022167
_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 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.00000000 0.50000000 0.00000000 1.0
N N5 1 0.00000000 0.00000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.50000000 1.0
N N7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.036441266379961,
1.4399814289453912,
3.52721974
]
] |
[
[
3.054661899569943,
0,
1.7636098699999996
],
[
1.0182206331899801,
2.8799628578907828,
1.7636098699999994
],
[
0,
0,
3.5272197399999996
]
] |
[
64,
7
] |
[
1,
1,
1
] | -1.758859
| 0
| 0
| 225
| 225
|
[
"Gd",
"N"
] |
mp-1176502
|
mp-1176502
|
LuNbO4
|
# generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97607599
_cell_length_b 6.97607599
_cell_length_c 7.12914834
_cell_angle_alpha 73.44098669
_cell_angle_beta 73.44098669
_cell_angle_gamma 33.29881608
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNbO4
_chemical_formula_sum 'Lu2 Nb2 O8'
_cell_volume 181.85167604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80431500 0.80431500 0.79545800 1
Lu Lu1 1 0.19568500 0.19568500 0.20454200 1
Nb Nb2 1 0.89905400 0.89905400 0.21397800 1
Nb Nb3 1 0.10094600 0.10094600 0.78602200 1
O O4 1 0.95104400 0.95104400 0.86764200 1
O O5 1 0.86718800 0.86718800 0.48210600 1
O O6 1 0.24571800 0.24571800 0.85856600 1
O O7 1 0.36998200 0.36998200 0.19945800 1
O O8 1 0.63001800 0.63001800 0.80054200 1
O O9 1 0.75428200 0.75428200 0.14143400 1
O O10 1 0.13281200 0.13281200 0.51789400 1
O O11 1 0.04895600 0.04895600 0.13235800 1
|
# generated using pymatgen
data_LuNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.36722000
_cell_length_b 3.99749600
_cell_length_c 7.12914834
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.30595481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNbO4
_chemical_formula_sum 'Lu4 Nb4 O16'
_cell_volume 363.70335194
_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 0.19568500 0.00000000 0.79545800 1.0
Lu Lu1 1 0.30431500 0.50000000 0.20454200 1.0
Lu Lu2 1 0.69568500 0.50000000 0.79545800 1.0
Lu Lu3 1 0.80431500 0.00000000 0.20454200 1.0
Nb Nb4 1 0.10094600 0.00000000 0.21397800 1.0
Nb Nb5 1 0.39905400 0.50000000 0.78602200 1.0
Nb Nb6 1 0.60094600 0.50000000 0.21397800 1.0
Nb Nb7 1 0.89905400 0.00000000 0.78602200 1.0
O O8 1 0.04895600 0.00000000 0.86764200 1.0
O O9 1 0.13281200 0.00000000 0.48210600 1.0
O O10 1 0.25428200 0.50000000 0.85856600 1.0
O O11 1 0.13001800 0.50000000 0.19945800 1.0
O O12 1 0.36998200 0.00000000 0.80054200 1.0
O O13 1 0.24571800 0.00000000 0.14143400 1.0
O O14 1 0.36718800 0.50000000 0.51789400 1.0
O O15 1 0.45104400 0.50000000 0.13235800 1.0
O O16 1 0.54895600 0.50000000 0.86764200 1.0
O O17 1 0.63281200 0.50000000 0.48210600 1.0
O O18 1 0.75428200 0.00000000 0.85856600 1.0
O O19 1 0.63001800 0.00000000 0.19945800 1.0
O O20 1 0.86998200 0.50000000 0.80054200 1.0
O O21 1 0.74571800 0.50000000 0.14143400 1.0
O O22 1 0.86718800 0.00000000 0.51789400 1.0
O O23 1 0.95104400 0.00000000 0.13235800 1.0
|
[
[
-1.578946837801119e-16,
2.497348496457756,
4.8928159013010095
],
[
1.9987480002103375,
3.8836937307383903,
0.24813155733682407
],
[
7.814559228988063e-16,
1.2882813773330841,
1.1240790511565502
],
[
1.9987480002103375,
5.092760849863062,
4.016868407481284
],
[
8.523436514554954e-16,
0.6247806065492305,
5.990879799318347
],
[
8.140483534201179e-16,
1.6949579605567482,
2.908891318693096
],
[
1.9987480002103377,
3.245168359231781,
5.109716980651371
],
[
1.998748000210338,
1.6593006965911774,
0.9049618652138277
],
[
1.2380516959383792e-16,
4.7217415306049695,
4.235985593424005
],
[
2.3921165837119633e-16,
3.1358738679643654,
0.031230477986462644
],
[
1.9987480002103375,
4.686084266639397,
2.232056139944737
],
[
1.9987480002103375,
5.756261620646917,
-0.8499323406805147
]
] |
[
[
3.9974960004206754,
0,
2.4477603407597634e-16
],
[
-1.9987480002103382,
6.381042227196146,
-1.9882008813621674
],
[
0,
0,
7.12914834
]
] |
[
71,
71,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.546623
| 3.3053
| 0.035752
| 12
| 12
|
[
"Lu",
"Nb",
"O"
] |
mp-1181917
|
mp-1181917
|
CaRhO3
|
# generated using pymatgen
data_CaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40601700
_cell_length_b 5.65445900
_cell_length_c 7.72661700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaRhO3
_chemical_formula_sum 'Ca4 Rh4 O12'
_cell_volume 236.18801255
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.51801000 0.56459400 0.25000000 1
Ca Ca1 1 0.98199000 0.06459400 0.25000000 1
Ca Ca2 1 0.48199000 0.43540600 0.75000000 1
Ca Ca3 1 0.01801000 0.93540600 0.75000000 1
Rh Rh4 1 0.50000000 0.00000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
Rh Rh6 1 0.50000000 0.00000000 0.50000000 1
Rh Rh7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.39265600 0.96300800 0.25000000 1
O O9 1 0.10734400 0.46300800 0.25000000 1
O O10 1 0.60734400 0.03699200 0.75000000 1
O O11 1 0.89265600 0.53699200 0.75000000 1
O O12 1 0.80632600 0.80173600 0.05485500 1
O O13 1 0.69367400 0.30173600 0.44514500 1
O O14 1 0.19367400 0.19826400 0.55485500 1
O O15 1 0.30632600 0.69826400 0.94514500 1
O O16 1 0.19367400 0.19826400 0.94514500 1
O O17 1 0.30632600 0.69826400 0.55485500 1
O O18 1 0.80632600 0.80173600 0.44514500 1
O O19 1 0.69367400 0.30173600 0.05485500 1
|
# generated using pymatgen
data_CaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40601700
_cell_length_b 5.65445900
_cell_length_c 7.72661700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaRhO3
_chemical_formula_sum 'Ca4 Rh4 O12'
_cell_volume 236.18801255
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.51801000 0.56459400 0.25000000 1.0
Ca Ca1 1 0.98199000 0.06459400 0.25000000 1.0
Ca Ca2 1 0.48199000 0.43540600 0.75000000 1.0
Ca Ca3 1 0.01801000 0.93540600 0.75000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh6 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.39265600 0.96300800 0.25000000 1.0
O O9 1 0.10734400 0.46300800 0.25000000 1.0
O O10 1 0.60734400 0.03699200 0.75000000 1.0
O O11 1 0.89265600 0.53699200 0.75000000 1.0
O O12 1 0.80632600 0.80173600 0.05485500 1.0
O O13 1 0.69367400 0.30173600 0.44514500 1.0
O O14 1 0.19367400 0.19826400 0.55485500 1.0
O O15 1 0.30632600 0.69826400 0.94514500 1.0
O O16 1 0.19367400 0.19826400 0.94514500 1.0
O O17 1 0.30632600 0.69826400 0.55485500 1.0
O O18 1 0.80632600 0.80173600 0.44514500 1.0
O O19 1 0.69367400 0.30173600 0.05485500 1.0
|
[
[
2.80037086617,
3.1924736246460004,
1.9316542500000005
],
[
5.308654633830001,
0.365244124646,
1.9316542500000005
],
[
2.60564613383,
2.461985375354,
5.794962750000001
],
[
0.0973623661699997,
5.289214875354,
5.794962750000001
],
[
2.7030085,
0,
1.6551153537965444e-16
],
[
-1.7311787788149859e-16,
2.8272295,
3.8633085
],
[
2.7030085,
0,
3.8633085
],
[
-1.7311787788149859e-16,
2.8272295,
1.7311787788149859e-16
],
[
2.1227050111519996,
5.445289252672,
1.9316542500000005
],
[
0.5803034888479999,
2.618059752672,
1.9316542500000002
],
[
3.2833119888480002,
0.20916974732799998,
5.79496275
],
[
4.825713511152,
3.036399247328,
5.794962750000001
],
[
4.359012063542,
4.533383340824,
0.42384357553500057
],
[
3.7500134364580004,
1.706153840824,
3.4394649244650006
],
[
1.047004936458,
1.121075659176,
4.287152075535
],
[
1.6560035635419998,
3.948305159176,
7.302773424465
],
[
1.047004936458,
1.121075659176,
7.302773424465
],
[
1.6560035635419998,
3.948305159176,
4.287152075535
],
[
4.359012063542,
4.533383340824,
3.4394649244650006
],
[
3.7500134364580004,
1.706153840824,
0.42384357553500035
]
] |
[
[
5.406017,
0,
3.310230707593089e-16
],
[
-3.4623575576299717e-16,
5.654459,
3.4623575576299717e-16
],
[
0,
0,
7.726617
]
] |
[
20,
20,
20,
20,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.079274
| 0
| 0.013783
| 62
| 62
|
[
"Ca",
"O",
"Rh"
] |
mp-1105792
|
mp-1105792
|
Tb5Ge3C
|
# generated using pymatgen
data_Tb5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54581845
_cell_length_b 8.54581845
_cell_length_c 6.49644700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ge3C
_chemical_formula_sum 'Tb10 Ge6 C2'
_cell_volume 410.87890108
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666700 0.33333300 0.00000000 1
Tb Tb1 1 0.33333300 0.66666700 0.00000000 1
Tb Tb2 1 0.33333300 0.66666700 0.50000000 1
Tb Tb3 1 0.66666700 0.33333300 0.50000000 1
Tb Tb4 1 0.77754400 0.77754400 0.75000000 1
Tb Tb5 1 0.22245600 0.00000000 0.75000000 1
Tb Tb6 1 0.00000000 0.22245600 0.75000000 1
Tb Tb7 1 0.22245600 0.22245600 0.25000000 1
Tb Tb8 1 0.77754400 0.00000000 0.25000000 1
Tb Tb9 1 0.00000000 0.77754400 0.25000000 1
Ge Ge10 1 0.40827000 0.40827000 0.75000000 1
Ge Ge11 1 0.59173000 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.59173000 0.75000000 1
Ge Ge13 1 0.59173000 0.59173000 0.25000000 1
Ge Ge14 1 0.40827000 0.00000000 0.25000000 1
Ge Ge15 1 0.00000000 0.40827000 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Tb5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54581845
_cell_length_b 8.54581845
_cell_length_c 6.49644700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ge3C
_chemical_formula_sum 'Tb10 Ge6 C2'
_cell_volume 410.87891571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666667 0.33333333 0.00000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb4 1 0.77754400 0.77754400 0.75000000 1.0
Tb Tb5 1 0.22245600 0.00000000 0.75000000 1.0
Tb Tb6 1 0.00000000 0.22245600 0.75000000 1.0
Tb Tb7 1 0.22245600 0.22245600 0.25000000 1.0
Tb Tb8 1 0.77754400 0.00000000 0.25000000 1.0
Tb Tb9 1 0.00000000 0.77754400 0.25000000 1.0
Ge Ge10 1 0.40827000 0.40827000 0.75000000 1.0
Ge Ge11 1 0.59173000 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.59173000 0.75000000 1.0
Ge Ge13 1 0.59173000 0.59173000 0.25000000 1.0
Ge Ge14 1 0.40827000 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.40827000 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
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],
[
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],
[
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],
[
1.6241117500000006,
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[
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],
[
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],
[
4.872335250000002,
5.754521980688192,
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],
[
4.872335250000001,
1.646373635107432,
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],
[
4.872335250000003,
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],
[
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[
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],
[
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],
[
4.872335250000001,
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],
[
4.872335250000002,
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],
[
4.872335250000003,
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],
[
0,
0,
0
],
[
3.2482235,
0,
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]
] |
[
[
6.496447,
0,
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],
[
2.8334837298660816e-15,
7.400895615795624,
-4.272908778071808
],
[
0,
0,
8.54581845
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
6,
6
] |
[
1,
1,
1
] | -0.710745
| 0
| 0.01082
| 193
| 193
|
[
"C",
"Ge",
"Tb"
] |
mp-752740
|
mp-752740
|
LiMnF4
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07609400
_cell_length_b 5.32783209
_cell_length_c 6.33041328
_cell_angle_alpha 114.50359523
_cell_angle_beta 107.19315787
_cell_angle_gamma 89.85070134
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 147.39787744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74265300 0.13703300 0.99376800 1
Li Li1 1 0.25734700 0.86296700 0.00623200 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.49633500 0.77348100 0.80147500 1
F F5 1 0.35674900 0.21240700 0.64260600 1
F F6 1 0.99837800 0.02251200 0.80268300 1
F F7 1 0.85308600 0.42469500 0.63910000 1
F F8 1 0.14691400 0.57530500 0.36090000 1
F F9 1 0.00162200 0.97748800 0.19731700 1
F F10 1 0.64325100 0.78759300 0.35739400 1
F F11 1 0.50366500 0.22651900 0.19852500 1
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07609400
_cell_length_b 5.32783209
_cell_length_c 6.33041328
_cell_angle_alpha 114.50359523
_cell_angle_beta 107.19315787
_cell_angle_gamma 89.85070134
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 147.39787740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74265300 0.13703300 0.99376800 1.0
Li Li1 1 0.25734700 0.86296700 0.00623200 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
F F4 1 0.49633500 0.77348100 0.80147500 1.0
F F5 1 0.35674900 0.21240700 0.64260600 1.0
F F6 1 0.99837800 0.02251200 0.80268300 1.0
F F7 1 0.85308600 0.42469500 0.63910000 1.0
F F8 1 0.14691400 0.57530500 0.36090000 1.0
F F9 1 0.00162200 0.97748800 0.19731700 1.0
F F10 1 0.64325100 0.78759300 0.35739400 1.0
F F11 1 0.50366500 0.22651900 0.19852500 1.0
|
[
[
0.6704445537186017,
4.143598879924062,
8.584017329444265
],
[
3.5096163214356992,
0.6579739263640833,
1.4565789063226227
],
[
0,
0,
3.1652066399999996
],
[
2.0900304375771506,
2.400786403144073,
5.020298117883444
],
[
2.2908167697234676,
1.087647470507584,
6.3299421746107685
],
[
2.5922345123181776,
3.7816851312228996,
6.773495882069317
],
[
-0.6462705453577341,
4.693479799272987,
7.243723827081788
],
[
0.32742973347017446,
2.7623688433216014,
5.537469181149099
],
[
3.8526311416841263,
2.0392039629665444,
4.503127054617788
],
[
4.826331420512036,
0.10809300701515809,
2.7968724086851
],
[
1.5878263628361236,
1.0198876750652457,
3.2671003536975705
],
[
1.8892441054308333,
3.7139253357805613,
3.7106540611561196
]
] |
[
[
4.849261978684125,
0,
1.5004627815859106
],
[
-0.6692011035298243,
4.801572806288146,
2.209720174180977
],
[
0,
0,
6.33041328
]
] |
[
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.893357
| 2.2352
| 0.04225
| 2
| 2
|
[
"F",
"Li",
"Mn"
] |
mp-21357
|
mp-21357
|
U2Fe2Sn
|
# generated using pymatgen
data_U2Fe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27432700
_cell_length_b 7.27432700
_cell_length_c 3.35550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Fe2Sn
_chemical_formula_sum 'U4 Fe4 Sn2'
_cell_volume 177.55918448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33485900 0.83485900 0.50000000 1
U U1 1 0.83485900 0.66514100 0.50000000 1
U U2 1 0.16514100 0.33485900 0.50000000 1
U U3 1 0.66514100 0.16514100 0.50000000 1
Fe Fe4 1 0.36490900 0.13509100 0.00000000 1
Fe Fe5 1 0.86490900 0.36490900 0.00000000 1
Fe Fe6 1 0.13509100 0.63509100 0.00000000 1
Fe Fe7 1 0.63509100 0.86490900 0.00000000 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_U2Fe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27432700
_cell_length_b 7.27432700
_cell_length_c 3.35550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Fe2Sn
_chemical_formula_sum 'U4 Fe4 Sn2'
_cell_volume 177.55918448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83485900 0.33485900 0.50000000 1.0
U U1 1 0.66514100 0.83485900 0.50000000 1.0
U U2 1 0.33485900 0.16514100 0.50000000 1.0
U U3 1 0.16514100 0.66514100 0.50000000 1.0
Fe Fe4 1 0.13509100 0.36490900 0.00000000 1.0
Fe Fe5 1 0.36490900 0.86490900 0.00000000 1.0
Fe Fe6 1 0.63509100 0.13509100 0.00000000 1.0
Fe Fe7 1 0.86490900 0.63509100 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.6777509999999998,
2.4358738648930003,
6.0730373648930005
],
[
1.6777509999999995,
6.0730373648930005,
4.8384531351070015
],
[
1.677751,
1.2012896351070002,
2.4358738648930003
],
[
1.6777509999999998,
4.838453135107001,
1.2012896351070006
],
[
3.355502,
2.654467391243,
0.9826961087570003
],
[
3.3555019999999995,
6.291630891243001,
2.6544673912430006
],
[
3.355502,
0.9826961087569998,
4.619859608757001
],
[
3.3555019999999995,
4.619859608757001,
6.291630891243001
],
[
0,
0,
0
],
[
3.3555019999999995,
3.6371635,
3.6371635000000007
]
] |
[
[
3.355502,
0,
2.054652391916271e-16
],
[
-4.454240638250584e-16,
7.274327,
4.454240638250584e-16
],
[
0,
0,
7.274327
]
] |
[
92,
92,
92,
92,
26,
26,
26,
26,
50,
50
] |
[
1,
1,
1
] | -0.151032
| 0
| 0
| 127
| 127
|
[
"Fe",
"Sn",
"U"
] |
mp-1220433
|
mp-1220433
|
Nb4CoPt3
|
# generated using pymatgen
data_Nb4CoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82291500
_cell_length_b 4.61930600
_cell_length_c 9.96067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CoPt3
_chemical_formula_sum 'Nb4 Co1 Pt3'
_cell_volume 129.88632670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.40014500 1
Nb Nb1 1 0.00000000 0.50000000 0.91856300 1
Nb Nb2 1 0.00000000 0.00000000 0.09747300 1
Nb Nb3 1 0.00000000 0.00000000 0.58851400 1
Co Co4 1 0.50000000 0.50000000 0.15920900 1
Pt Pt5 1 0.50000000 0.50000000 0.66247400 1
Pt Pt6 1 0.50000000 0.00000000 0.33491800 1
Pt Pt7 1 0.50000000 0.00000000 0.83870500 1
|
# generated using pymatgen
data_Nb4CoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82291500
_cell_length_b 4.61930600
_cell_length_c 9.96067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CoPt3
_chemical_formula_sum 'Nb4 Co1 Pt3'
_cell_volume 129.88632670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.40014500 1.0
Nb Nb1 1 0.00000000 0.50000000 0.91856300 1.0
Nb Nb2 1 0.00000000 0.00000000 0.09747300 1.0
Nb Nb3 1 0.00000000 0.00000000 0.58851400 1.0
Co Co4 1 0.50000000 0.50000000 0.15920900 1.0
Pt Pt5 1 0.50000000 0.50000000 0.66247400 1.0
Pt Pt6 1 0.50000000 0.00000000 0.33491800 1.0
Pt Pt7 1 0.50000000 0.00000000 0.83870500 1.0
|
[
[
-1.4142545767955408e-16,
2.309653,
3.98571549831
],
[
-1.4142545767955408e-16,
2.309653,
9.149510265714
],
[
0,
0,
0.9708971666940001
],
[
0,
0,
5.861998452491999
],
[
1.4114574999999998,
2.309653,
1.585829583702
],
[
1.4114574999999998,
2.309653,
6.598690197372
],
[
1.4114575,
0,
3.336010354404
],
[
1.4114575,
0,
8.35407044199
]
] |
[
[
2.822915,
0,
1.7285369095075253e-16
],
[
-2.8285091535910815e-16,
4.619306,
2.8285091535910815e-16
],
[
0,
0,
9.960678
]
] |
[
41,
41,
41,
41,
27,
78,
78,
78
] |
[
1,
1,
1
] | -0.446105
| 0
| 0.055846
| 25
| 25
|
[
"Co",
"Nb",
"Pt"
] |
mp-1207024
|
mp-1207024
|
Zr3Si2
|
# generated using pymatgen
data_Zr3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13737000
_cell_length_b 7.13737000
_cell_length_c 3.69971100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Si2
_chemical_formula_sum 'Zr6 Si4'
_cell_volume 188.47086466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67388200 0.17388200 0.50000000 1
Zr Zr1 1 0.32611800 0.82611800 0.50000000 1
Zr Zr2 1 0.17388200 0.32611800 0.50000000 1
Zr Zr3 1 0.82611800 0.67388200 0.50000000 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.12217600 0.62217600 0.00000000 1
Si Si7 1 0.87782400 0.37782400 0.00000000 1
Si Si8 1 0.62217600 0.87782400 0.00000000 1
Si Si9 1 0.37782400 0.12217600 0.00000000 1
|
# generated using pymatgen
data_Zr3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13737000
_cell_length_b 7.13737000
_cell_length_c 3.69971100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Si2
_chemical_formula_sum 'Zr6 Si4'
_cell_volume 188.47086466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17388200 0.67388200 0.50000000 1.0
Zr Zr1 1 0.82611800 0.32611800 0.50000000 1.0
Zr Zr2 1 0.32611800 0.17388200 0.50000000 1.0
Zr Zr3 1 0.67388200 0.82611800 0.50000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.62217600 0.12217600 0.00000000 1.0
Si Si7 1 0.37782400 0.87782400 0.00000000 1.0
Si Si8 1 0.87782400 0.62217600 0.00000000 1.0
Si Si9 1 0.12217600 0.37782400 0.00000000 1.0
|
[
[
1.8498554999999999,
4.809745170339999,
1.2410601703400004
],
[
1.8498554999999999,
2.32762482966,
5.89630982966
],
[
1.8498555,
1.24106017034,
2.3276248296600004
],
[
1.8498554999999997,
5.89630982966,
4.80974517034
],
[
0,
0,
0
],
[
3.699711,
3.568685,
3.5686850000000003
],
[
3.699711,
0.8720153171200001,
4.44070031712
],
[
3.6997109999999997,
6.26535468288,
2.696669682880001
],
[
3.6997109999999997,
4.440700317119999,
6.265354682880001
],
[
3.699711,
2.69666968288,
0.8720153171200005
]
] |
[
[
3.699711,
0,
2.2654196169601266e-16
],
[
-4.370378662415172e-16,
7.13737,
4.370378662415172e-16
],
[
0,
0,
7.13737
]
] |
[
40,
40,
40,
40,
40,
40,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.854795
| 0
| 0
| 127
| 127
|
[
"Si",
"Zr"
] |
mp-1206259
|
mp-1206259
|
TmMgAu
|
# generated using pymatgen
data_TmMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58952659
_cell_length_b 7.58952659
_cell_length_c 4.05399100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000514
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgAu
_chemical_formula_sum 'Tm3 Mg3 Au3'
_cell_volume 202.22868746
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.59149200 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.59149200 0.00000000 1
Tm Tm2 1 0.40850800 0.40850800 0.00000000 1
Mg Mg3 1 0.24953700 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24953700 0.50000000 1
Mg Mg5 1 0.75046300 0.75046300 0.50000000 1
Au Au6 1 0.33333300 0.66666700 0.50000000 1
Au Au7 1 0.66666700 0.33333300 0.50000000 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58952659
_cell_length_b 7.58952659
_cell_length_c 4.05399100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgAu
_chemical_formula_sum 'Tm3 Mg3 Au3'
_cell_volume 202.22869794
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.59149200 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.59149200 0.00000000 1.0
Tm Tm2 1 0.40850800 0.40850800 0.00000000 1.0
Mg Mg3 1 0.24953700 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24953700 0.50000000 1.0
Mg Mg5 1 0.75046300 0.75046300 0.50000000 1.0
Au Au6 1 0.33333333 0.66666667 0.50000000 1.0
Au Au7 1 0.66666667 0.33333333 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0279744165030871e-15,
2.6850097186220068,
1.550191404985883
],
[
4.053991,
2.3014041318820324e-16,
4.489144261772281
],
[
1.4884375423889963e-15,
3.8877127705875236,
-2.2445717821197153
],
[
2.0269955000000017,
4.932585037419652,
2.8478298891574236
],
[
2.0269955,
7.705818119720045e-17,
1.8938676966888301
],
[
2.0269955000000004,
1.6401374517898786,
-0.9469337012078052
],
[
2.0269955000000017,
4.381814992806354,
3.9309229842318614e-7
],
[
2.026995500000001,
2.190907496403177,
3.79476349154615
],
[
0,
0,
0
]
] |
[
[
4.053991,
0,
2.4823535509610886e-16
],
[
2.5164119588920834e-15,
6.57272248920953,
-3.7947627053615522
],
[
0,
0,
7.58952659
]
] |
[
69,
69,
69,
12,
12,
12,
79,
79,
79
] |
[
1,
1,
1
] | -0.680293
| 0
| 0
| 189
| 189
|
[
"Au",
"Mg",
"Tm"
] |
mp-1520435
|
mp-1520435
|
Ba2SmFeO6
|
# generated using pymatgen
data_Ba2SmFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95224582
_cell_length_b 5.95224582
_cell_length_c 5.95224582
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmFeO6
_chemical_formula_sum 'Ba2 Sm1 Fe1 O6'
_cell_volume 149.11714411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.77066156 0.22933844 0.22933844 1
O O5 1 0.22933844 0.77066156 0.77066156 1
O O6 1 0.77066156 0.22933844 0.77066156 1
O O7 1 0.22933844 0.77066156 0.22933844 1
O O8 1 0.77066156 0.77066156 0.22933844 1
O O9 1 0.22933844 0.22933844 0.77066156 1
|
# generated using pymatgen
data_Ba2SmFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41774677
_cell_length_b 8.41774677
_cell_length_c 8.41774677
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmFeO6
_chemical_formula_sum 'Ba8 Sm4 Fe4 O24'
_cell_volume 596.46857753
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm8 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.22933844 0.00000000 1.0
O O17 1 0.00000000 0.77066156 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.27066156 1.0
O O19 1 0.00000000 0.50000000 0.72933844 1.0
O O20 1 0.77066156 0.00000000 0.00000000 1.0
O O21 1 0.72933844 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.72933844 0.50000000 1.0
O O23 1 0.00000000 0.27066156 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.77066156 1.0
O O25 1 0.00000000 0.00000000 0.22933844 1.0
O O26 1 0.77066156 0.50000000 0.50000000 1.0
O O27 1 0.72933844 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.22933844 0.50000000 1.0
O O29 1 0.50000000 0.77066156 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.77066156 1.0
O O31 1 0.50000000 0.50000000 0.22933844 1.0
O O32 1 0.27066156 0.00000000 0.50000000 1.0
O O33 1 0.22933844 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.72933844 0.00000000 1.0
O O35 1 0.50000000 0.27066156 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.27066156 1.0
O O37 1 0.50000000 0.00000000 0.72933844 1.0
O O38 1 0.27066156 0.50000000 0.00000000 1.0
O O39 1 0.22933844 0.00000000 0.00000000 1.0
|
[
[
5.154796089689735,
3.6449912706535117,
8.928368729999999
],
[
1.7182653632299119,
1.214997090217837,
2.9761229099999986
],
[
3.436530726459823,
2.429994180435675,
5.95224582
],
[
0,
0,
0
],
[
2.5063939590482747,
3.745406211770957,
4.341201680855321
],
[
4.366667493871374,
1.1145821491003922,
7.5632899591446785
],
[
4.366667493871374,
1.1145821491003927,
4.341201680855321
],
[
2.5063939590482742,
3.745406211770956,
7.5632899591446785
],
[
5.296804261282921,
3.7454062117709572,
5.95224582
],
[
1.5762571916367245,
1.1145821491003927,
5.952245819999999
]
] |
[
[
5.154796089689737,
0,
2.9761229100000004
],
[
1.718265363229911,
4.859988360871348,
2.97612291
],
[
0,
0,
5.952245819999999
]
] |
[
56,
56,
62,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.639741
| 0
| 0.026252
| 225
| 225
|
[
"Ba",
"Fe",
"O",
"Sm"
] |
mp-759856
|
mp-759856
|
W(OF)2
|
# generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88079692
_cell_length_b 3.88079692
_cell_length_c 9.49349200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.11235173
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(OF)2
_chemical_formula_sum 'W2 O4 F4'
_cell_volume 142.97726585
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.27981600 0.27981600 0.25000000 1
W W1 1 0.72018400 0.72018400 0.75000000 1
O O2 1 0.74323400 0.24593900 0.75000000 1
O O3 1 0.75406100 0.25676600 0.25000000 1
O O4 1 0.24593900 0.74323400 0.75000000 1
O O5 1 0.25676600 0.75406100 0.25000000 1
F F6 1 0.24121500 0.24121500 0.05155100 1
F F7 1 0.24121500 0.24121500 0.44844900 1
F F8 1 0.75878500 0.75878500 0.55155100 1
F F9 1 0.75878500 0.75878500 0.94844900 1
|
# generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48289200
_cell_length_b 5.49365400
_cell_length_c 9.49349200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(OF)2
_chemical_formula_sum 'W4 O8 F8'
_cell_volume 285.95453161
_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
W W0 1 0.27981600 0.00000000 0.25000000 1.0
W W1 1 0.72018400 0.00000000 0.75000000 1.0
W W2 1 0.77981600 0.50000000 0.25000000 1.0
W W3 1 0.22018400 0.50000000 0.75000000 1.0
O O4 1 0.49458650 0.24864750 0.75000000 1.0
O O5 1 0.50541350 0.24864750 0.25000000 1.0
O O6 1 0.49458650 0.75135250 0.75000000 1.0
O O7 1 0.50541350 0.75135250 0.25000000 1.0
O O8 1 0.99458650 0.74864750 0.75000000 1.0
O O9 1 0.00541350 0.74864750 0.25000000 1.0
O O10 1 0.99458650 0.25135250 0.75000000 1.0
O O11 1 0.00541350 0.25135250 0.25000000 1.0
F F12 1 0.24121500 0.00000000 0.05155100 1.0
F F13 1 0.24121500 0.00000000 0.44844900 1.0
F F14 1 0.75878500 0.00000000 0.55155100 1.0
F F15 1 0.75878500 0.00000000 0.94844900 1.0
F F16 1 0.74121500 0.50000000 0.05155100 1.0
F F17 1 0.74121500 0.50000000 0.44844900 1.0
F F18 1 0.25878500 0.50000000 0.55155100 1.0
F F19 1 0.25878500 0.50000000 0.94844900 1.0
|
[
[
2.7970172150283905,
1.0859069832210602,
2.373373
],
[
1.0913895843034216,
2.7948824756414075,
7.120118999999999
],
[
2.9320135273474204,
2.8843346726681873,
7.120119
],
[
2.890078531258106,
2.9263519801392914,
2.3733730000000004
],
[
0.9983282680737064,
0.9544374787231762,
7.120119
],
[
0.9563932719843918,
0.99645478619428,
2.373373
],
[
2.946526107985223,
0.9361046293195101,
0.4893990060920002
],
[
2.946526107985223,
0.9361046293195101,
4.2573469939079995
],
[
0.9418806913465889,
2.944684829542957,
5.236145006092
],
[
0.9418806913465889,
2.944684829542957,
9.004092993908
]
] |
[
[
3.88079692,
0,
2.3763027631094535e-16
],
[
0.007609879331812733,
3.880789458862467,
2.3763027631094535e-16
],
[
0,
0,
9.493492
]
] |
[
74,
74,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.484315
| 1.8619
| 0.000408
| 63
| 63
|
[
"F",
"O",
"W"
] |
mp-1218699
|
mp-1218699
|
SrCaPb6
|
# generated using pymatgen
data_SrCaPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07293100
_cell_length_b 5.07293100
_cell_length_c 9.84826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaPb6
_chemical_formula_sum 'Sr1 Ca1 Pb6'
_cell_volume 253.44134245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.50000000 0.00000000 0.24577800 1
Pb Pb3 1 0.50000000 0.00000000 0.75422200 1
Pb Pb4 1 0.00000000 0.50000000 0.24577800 1
Pb Pb5 1 0.00000000 0.50000000 0.75422200 1
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrCaPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07293100
_cell_length_b 5.07293100
_cell_length_c 9.84826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaPb6
_chemical_formula_sum 'Sr1 Ca1 Pb6'
_cell_volume 253.44134245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.50000000 0.00000000 0.24577800 1.0
Pb Pb3 1 0.50000000 0.00000000 0.75422200 1.0
Pb Pb4 1 0.00000000 0.50000000 0.24577800 1.0
Pb Pb5 1 0.00000000 0.50000000 0.75422200 1.0
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
4.9241305
],
[
0,
0,
0
],
[
2.5364655,
0,
2.420485892058
],
[
2.5364655,
0,
7.427775107942001
],
[
-1.5531371778613454e-16,
2.5364655,
2.420485892058
],
[
-1.5531371778613454e-16,
2.5364655,
7.427775107942001
],
[
2.5364655,
2.5364655,
3.106274355722691e-16
],
[
2.5364655,
2.5364655,
4.9241305
]
] |
[
[
5.072931,
0,
3.106274355722691e-16
],
[
-3.106274355722691e-16,
5.072931,
3.106274355722691e-16
],
[
0,
0,
9.848261
]
] |
[
38,
20,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.308829
| 0
| 0
| 123
| 123
|
[
"Ca",
"Pb",
"Sr"
] |
mp-1078774
|
mp-1078774
|
PuGaRh
|
# generated using pymatgen
data_PuGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95619784
_cell_length_b 6.95619784
_cell_length_c 3.93817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999850
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGaRh
_chemical_formula_sum 'Pu3 Ga3 Rh3'
_cell_volume 165.03263378
_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
Pu Pu0 1 0.00000000 0.41397200 0.50000000 1
Pu Pu1 1 0.58602800 0.58602800 0.50000000 1
Pu Pu2 1 0.41397200 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.75211900 0.00000000 1
Ga Ga4 1 0.24788100 0.24788100 0.00000000 1
Ga Ga5 1 0.75211900 0.00000000 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PuGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95619784
_cell_length_b 6.95619784
_cell_length_c 3.93817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGaRh
_chemical_formula_sum 'Pu3 Ga3 Rh3'
_cell_volume 165.03263117
_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
Pu Pu0 1 0.00000000 0.41397200 0.50000000 1.0
Pu Pu1 1 0.58602800 0.58602800 0.50000000 1.0
Pu Pu2 1 0.41397200 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.75211900 0.00000000 1.0
Ga Ga4 1 0.24788100 0.24788100 0.00000000 1.0
Ga Ga5 1 0.75211900 0.00000000 0.00000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.969089,
3.703877368037392e-16,
2.87967113222048
],
[
1.969089000000001,
2.493868392742439,
5.516362208600439
],
[
1.9690890000000014,
3.530375741504415,
2.0382632614647402
],
[
3.938178,
5.701592854442945e-16,
5.2318885632229595
],
[
3.938178000000002,
4.53094847400561,
4.340253439768567
],
[
5.717185023043081e-16,
1.4932956602412442,
0.8621545992941319
],
[
1.5376155018047861e-15,
4.0161627561645705,
-1.0514289490587028e-7
],
[
7.688077509023929e-16,
2.0080813780822844,
3.4780988674285527
],
[
1.969089,
0,
1.2057192705431314e-16
]
] |
[
[
3.938178,
0,
2.411438541086263e-16
],
[
2.306423252707179e-15,
6.024244134246855,
-3.478099077714341
],
[
0,
0,
6.95619784
]
] |
[
94,
94,
94,
31,
31,
31,
45,
45,
45
] |
[
1,
1,
1
] | -0.633761
| 0
| 0
| 189
| 189
|
[
"Ga",
"Pu",
"Rh"
] |
mp-1219606
|
mp-1219606
|
RbSbMoO6
|
# generated using pymatgen
data_RbSbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35592708
_cell_length_b 7.35592708
_cell_length_c 7.35592708
_cell_angle_alpha 120.83907800
_cell_angle_beta 117.79740753
_cell_angle_gamma 91.20472075
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbMoO6
_chemical_formula_sum 'Rb2 Sb2 Mo2 O12'
_cell_volume 284.03558246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10339500 0.88815200 0.71524300 1
Rb Rb1 1 0.82709200 0.11184800 0.21524300 1
Sb Sb2 1 0.50365200 0.00000000 0.50365200 1
Sb Sb3 1 0.50365200 0.50000000 0.00365200 1
Mo Mo4 1 0.46153000 0.48973700 0.47179300 1
Mo Mo5 1 0.98205600 0.51026300 0.97179300 1
O O6 1 0.81778200 0.56710900 0.75067300 1
O O7 1 0.42694100 0.17218700 0.75475400 1
O O8 1 0.44018200 0.18944600 0.37498300 1
O O9 1 0.82185200 0.56672700 0.13104100 1
O O10 1 0.82185200 0.19081100 0.75512500 1
O O11 1 0.44018200 0.56519800 0.75073600 1
O O12 1 0.18356400 0.43289100 0.25067300 1
O O13 1 0.58256700 0.82781300 0.25475400 1
O O14 1 0.56431400 0.80918900 0.63104100 1
O O15 1 0.18553800 0.43480200 0.87498300 1
O O16 1 0.18553800 0.81055400 0.25073600 1
O O17 1 0.56431400 0.43327300 0.25512500 1
|
# generated using pymatgen
data_RbSbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26243800
_cell_length_b 7.59944800
_cell_length_c 10.29291199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbMoO6
_chemical_formula_sum 'Rb4 Sb4 Mo4 O24'
_cell_volume 568.07116404
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.46524300 0.63815150 1.0
Rb Rb1 1 0.25000000 0.46524300 0.36184850 1.0
Rb Rb2 1 0.25000000 0.96524300 0.13815150 1.0
Rb Rb3 1 0.75000000 0.96524300 0.86184850 1.0
Sb Sb4 1 0.00000000 0.50365200 0.00000000 1.0
Sb Sb5 1 0.50000000 0.50365200 0.00000000 1.0
Sb Sb6 1 0.50000000 0.00365200 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00365200 0.50000000 1.0
Mo Mo8 1 0.25000000 0.72179300 0.73973650 1.0
Mo Mo9 1 0.75000000 0.72179300 0.26026350 1.0
Mo Mo10 1 0.75000000 0.22179300 0.23973650 1.0
Mo Mo11 1 0.25000000 0.22179300 0.76026350 1.0
O O12 1 0.75000000 0.50067300 0.31710850 1.0
O O13 1 0.75000000 0.50475400 0.92218650 1.0
O O14 1 0.93787650 0.31285950 0.12732200 1.0
O O15 1 0.56204200 0.69308300 0.12876850 1.0
O O16 1 0.93795800 0.69308300 0.12876850 1.0
O O17 1 0.56212350 0.31285950 0.12732200 1.0
O O18 1 0.25000000 0.50067300 0.68289150 1.0
O O19 1 0.25000000 0.50475400 0.07781350 1.0
O O20 1 0.06204200 0.69308300 0.87123150 1.0
O O21 1 0.43787650 0.31285950 0.87267800 1.0
O O22 1 0.06212350 0.31285950 0.87267800 1.0
O O23 1 0.43795800 0.69308300 0.87123150 1.0
O O24 1 0.25000000 0.00067300 0.81710850 1.0
O O25 1 0.25000000 0.00475400 0.42218650 1.0
O O26 1 0.43787650 0.81285950 0.62732200 1.0
O O27 1 0.06204200 0.19308300 0.62876850 1.0
O O28 1 0.43795800 0.19308300 0.62876850 1.0
O O29 1 0.06212350 0.81285950 0.62732200 1.0
O O30 1 0.75000000 0.00067300 0.18289150 1.0
O O31 1 0.75000000 0.00475400 0.57781350 1.0
O O32 1 0.56204200 0.19308300 0.37123150 1.0
O O33 1 0.93787650 0.81285950 0.37267800 1.0
O O34 1 0.56212350 0.81285950 0.37267800 1.0
O O35 1 0.93795800 0.19308300 0.37123150 1.0
|
[
[
4.294471150516222,
5.056558504567238,
10.824175165791347
],
[
4.094750517000513,
0.6321225434441068,
3.820106663240043
],
[
7.43812984815992,
3.0791603389981255,
8.963901953934096
],
[
4.280191868043116,
3.0791603389981255,
7.171367679513717
],
[
8.43930548028729,
6.00396282725998,
10.878077432251617
],
[
1.0932161024316716,
2.8216404804464292,
1.7520262234775428
],
[
0.8328754388596287,
1.1222490697303937,
2.21067277820802
],
[
5.543544590558893,
3.5616203275458473,
8.623661338843307
],
[
0.825208419018454,
1.1343113336523936,
4.9881915649214585
],
[
5.620499531805625,
3.4500275736845842,
5.722877831785977
],
[
1.6788623990391933,
3.4500275736845847,
3.4854939115512433
],
[
4.767877267799166,
1.1343174473188515,
7.226163281741349
],
[
7.714232486420204,
4.999646383507988,
12.155450801484609
],
[
3.021750170538635,
2.6101748713242454,
5.710422184275085
],
[
7.72571405838546,
5.024529005992804,
9.370012837597738
],
[
2.942252585008924,
2.691119815230623,
8.614486094699988
],
[
6.8849214337896365,
2.691125928897082,
10.852457811519876
],
[
3.784076925619029,
5.024529005992804,
7.132628917363004
]
] |
[
[
6.315875960233607,
0,
3.585068548840756
],
[
2.2282327637462225,
6.113666458185663,
3.430411694665926
],
[
0,
0,
7.355927079894464
]
] |
[
37,
37,
51,
51,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.039865
| 2.4779
| 0
| 46
| 46
|
[
"Mo",
"O",
"Rb",
"Sb"
] |
mp-21238
|
mp-21238
|
ThSi
|
# generated using pymatgen
data_ThSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11439100
_cell_length_b 5.90593300
_cell_length_c 7.99088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi
_chemical_formula_sum 'Th4 Si4'
_cell_volume 194.17297948
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.25000000 0.12304400 0.17987000 1
Th Th1 1 0.75000000 0.87695600 0.82013000 1
Th Th2 1 0.75000000 0.62304400 0.32013000 1
Th Th3 1 0.25000000 0.37695600 0.67987000 1
Si Si4 1 0.25000000 0.62574700 0.03763700 1
Si Si5 1 0.75000000 0.37425300 0.96236300 1
Si Si6 1 0.75000000 0.12574700 0.46236300 1
Si Si7 1 0.25000000 0.87425300 0.53763700 1
|
# generated using pymatgen
data_ThSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11439100
_cell_length_b 5.90593300
_cell_length_c 7.99088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi
_chemical_formula_sum 'Th4 Si4'
_cell_volume 194.17297948
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.25000000 0.12304400 0.17987000 1.0
Th Th1 1 0.75000000 0.87695600 0.82013000 1.0
Th Th2 1 0.75000000 0.62304400 0.32013000 1.0
Th Th3 1 0.25000000 0.37695600 0.67987000 1.0
Si Si4 1 0.25000000 0.62574700 0.03763700 1.0
Si Si5 1 0.75000000 0.37425300 0.96236300 1.0
Si Si6 1 0.75000000 0.12574700 0.46236300 1.0
Si Si7 1 0.25000000 0.87425300 0.53763700 1.0
|
[
[
1.02859775,
0.726689620052,
1.43731994534
],
[
3.0857932499999996,
5.179243379948,
6.55356205466
],
[
3.0857932499999996,
3.6796561200520004,
2.558121054660001
],
[
1.0285977499999999,
2.226276879948,
5.43276094534
],
[
1.0285977499999999,
3.6956198569510006,
0.30075282583400026
],
[
3.08579325,
2.210313143049,
7.6901291741660005
],
[
3.08579325,
0.742653356951,
3.6946881741660005
],
[
1.0285977499999999,
5.163279643049,
4.296193825834001
]
] |
[
[
4.114391,
0,
2.5193378842953393e-16
],
[
-3.616340972214363e-16,
5.905933,
3.616340972214363e-16
],
[
0,
0,
7.990882
]
] |
[
90,
90,
90,
90,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.658431
| 0
| 0
| 62
| 62
|
[
"Si",
"Th"
] |
mvc-4117
|
mvc-4117
|
Ca2FeSbO6
|
# generated using pymatgen
data_Ca2FeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80565400
_cell_length_b 5.50292200
_cell_length_c 5.65099054
_cell_angle_alpha 89.81791216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2FeSbO6
_chemical_formula_sum 'Ca4 Fe2 Sb2 O12'
_cell_volume 242.73088559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.48092600 0.56465000 1
Ca Ca1 1 0.25000000 0.51907400 0.43535000 1
Ca Ca2 1 0.75000000 0.99913900 0.04122200 1
Ca Ca3 1 0.25000000 0.00086100 0.95877800 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.45138500 0.70667300 0.69673900 1
O O9 1 0.04982200 0.80716500 0.20893900 1
O O10 1 0.95138500 0.29332700 0.30326100 1
O O11 1 0.54982200 0.19283500 0.79106100 1
O O12 1 0.45017800 0.80716500 0.20893900 1
O O13 1 0.95017800 0.19283500 0.79106100 1
O O14 1 0.25000000 0.10384100 0.53518600 1
O O15 1 0.04861500 0.70667300 0.69673900 1
O O16 1 0.75000000 0.58205900 0.97082800 1
O O17 1 0.54861500 0.29332700 0.30326100 1
O O18 1 0.75000000 0.89615900 0.46481400 1
O O19 1 0.25000000 0.41794100 0.02917200 1
|
# generated using pymatgen
data_Ca2FeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50292200
_cell_length_b 7.80565400
_cell_length_c 5.65099054
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18208784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2FeSbO6
_chemical_formula_sum 'Ca4 Fe2 Sb2 O12'
_cell_volume 242.73088571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51907400 0.25000000 0.56465000 1.0
Ca Ca1 1 0.48092600 0.75000000 0.43535000 1.0
Ca Ca2 1 0.00086100 0.25000000 0.04122200 1.0
Ca Ca3 1 0.99913900 0.75000000 0.95877800 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.29332700 0.54861500 0.69673900 1.0
O O9 1 0.19283500 0.95017800 0.20893900 1.0
O O10 1 0.70667300 0.04861500 0.30326100 1.0
O O11 1 0.80716500 0.45017800 0.79106100 1.0
O O12 1 0.19283500 0.54982200 0.20893900 1.0
O O13 1 0.80716500 0.04982200 0.79106100 1.0
O O14 1 0.89615900 0.75000000 0.53518600 1.0
O O15 1 0.29332700 0.95138500 0.69673900 1.0
O O16 1 0.41794100 0.25000000 0.97082800 1.0
O O17 1 0.70667300 0.45138500 0.30326100 1.0
O O18 1 0.10384100 0.25000000 0.46481400 1.0
O O19 1 0.58205900 0.75000000 0.02917200 1.0
|
[
[
2.6566388153676135,
3.1908156949001785,
5.8542405
],
[
2.86424218506737,
2.4601463079337518,
1.9514135000000001
],
[
5.498924290073931,
0.23294395568082024,
5.8542405
],
[
0.02195671036105276,
5.41801804715311,
1.9514135000000001
],
[
2.7514609999999995,
6.048003938571283e-19,
3.902827
],
[
2.7514609999999995,
1.587955477253829e-19,
7.805654
],
[
0.00897950021749183,
2.825481001416965,
3.902827
],
[
0.008979500217491828,
2.8254810014169647,
1.7301168692057429e-16
],
[
3.9012791345100695,
3.9372456148925092,
3.5233551307900006
],
[
4.445518371721884,
1.1807063499101185,
0.3888932935880003
],
[
1.6196018659249134,
1.7137163879414201,
7.426182130790001
],
[
1.0753626287130984,
4.470255652923812,
4.291720293588001
],
[
4.445518371721884,
1.1807063499101185,
3.5139337064120006
],
[
1.0753626287130984,
4.470255652923812,
7.416760706412
],
[
0.5810403290087971,
3.02431575044868,
1.9514135000000001
],
[
3.9012791345100695,
3.9372456148925097,
0.3794718692100005
],
[
3.220460376872294,
5.486112139287259,
5.8542405
],
[
1.6196018659249134,
1.7137163879414206,
4.282298869210001
],
[
4.939840671426186,
2.62664625238525,
5.8542405
],
[
2.300420623562689,
0.1648498635466714,
1.9514135000000001
]
] |
[
[
5.502921999999999,
0,
3.369567906628775e-16
],
[
0.01795900043498366,
5.65096200283393,
3.460233738411486e-16
],
[
0,
0,
7.805654
]
] |
[
20,
20,
20,
20,
26,
26,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.518765
| 1.5056
| 0.026876
| 11
| 11
|
[
"Ca",
"Fe",
"O",
"Sb"
] |
mp-21289
|
mp-21289
|
TiZn3
|
# generated using pymatgen
data_TiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92609700
_cell_length_b 3.92609700
_cell_length_c 3.92609700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZn3
_chemical_formula_sum 'Ti1 Zn3'
_cell_volume 60.51779221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92609700
_cell_length_b 3.92609700
_cell_length_c 3.92609700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZn3
_chemical_formula_sum 'Ti1 Zn3'
_cell_volume 60.51779221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2020205310480066e-16,
1.9630485,
1.9630485000000002
],
[
1.9630484999999998,
1.9630485,
2.404041062096013e-16
],
[
1.9630485,
0,
1.9630485000000002
]
] |
[
[
3.926097,
0,
2.404041062096013e-16
],
[
-2.404041062096013e-16,
3.926097,
2.404041062096013e-16
],
[
0,
0,
3.926097
]
] |
[
22,
30,
30,
30
] |
[
1,
1,
1
] | -0.200148
| 0
| 0
| 221
| 221
|
[
"Ti",
"Zn"
] |
mp-12922
|
mp-12922
|
NdPIr
|
# generated using pymatgen
data_NdPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70717146
_cell_length_b 7.70717146
_cell_length_c 7.70717146
_cell_angle_alpha 149.04236656
_cell_angle_beta 149.04236656
_cell_angle_gamma 44.34894848
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPIr
_chemical_formula_sum 'Nd2 P2 Ir2'
_cell_volume 120.78502602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75117600 0.75117600 0.00000000 1
Nd Nd1 1 0.50117600 0.00117600 0.50000000 1
P P2 1 0.32926600 0.32926600 0.00000000 1
P P3 1 0.07926600 0.57926600 0.50000000 1
Ir Ir4 1 0.91225800 0.41225800 0.50000000 1
Ir Ir5 1 0.16225800 0.16225800 0.00000000 1
|
# generated using pymatgen
data_NdPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11381200
_cell_length_b 4.11381200
_cell_length_c 14.27427999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPIr
_chemical_formula_sum 'Nd4 P4 Ir4'
_cell_volume 241.57005166
_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 0.50000000 0.00000000 0.25117600 1.0
Nd Nd1 1 0.50000000 0.50000000 0.00117600 1.0
Nd Nd2 1 0.00000000 0.50000000 0.75117600 1.0
Nd Nd3 1 0.00000000 0.00000000 0.50117600 1.0
P P4 1 0.00000000 0.50000000 0.32926600 1.0
P P5 1 0.00000000 0.00000000 0.07926600 1.0
P P6 1 0.50000000 0.00000000 0.82926600 1.0
P P7 1 0.50000000 0.50000000 0.57926600 1.0
Ir Ir8 1 0.50000000 0.50000000 0.41225800 1.0
Ir Ir9 1 0.00000000 0.50000000 0.16225800 1.0
Ir Ir10 1 0.00000000 0.00000000 0.91225800 1.0
Ir Ir11 1 0.50000000 0.00000000 0.66225800 1.0
|
[
[
2.749726636544875,
2.9693427144050046,
2.222276636677537
],
[
1.9866051738590478,
0.004648640308183546,
-0.5334063645414965
],
[
1.205298745844629,
1.3015639453354186,
4.352414956016467
],
[
0.13813899843796462,
2.2897953033676925,
0.4988292261541444
],
[
3.491396494673531,
1.629625132798677,
4.900496452479277
],
[
0.593955537174375,
0.6413937747664028,
2.1448134515355974
]
] |
[
[
3.9646007049058207,
0,
-1.0979027291939987
],
[
-0.30403828472083677,
3.952925432129095,
-1.0979027286432892
],
[
0,
0,
7.70717146
]
] |
[
60,
60,
15,
15,
77,
77
] |
[
1,
1,
1
] | -1.146421
| 0
| 0
| 109
| 109
|
[
"Ir",
"Nd",
"P"
] |
mp-1188632
|
mp-1188632
|
Tm5In3
|
# generated using pymatgen
data_Tm5In3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57305800
_cell_length_b 8.89771592
_cell_length_c 8.91427278
_cell_angle_alpha 119.93857606
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5In3
_chemical_formula_sum 'Tm10 In6'
_cell_volume 451.78418577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.33332600 0.66663900 1
Tm Tm1 1 0.50000100 0.66668700 0.33336100 1
Tm Tm2 1 0.00000100 0.66667400 0.33336100 1
Tm Tm3 1 0.00000100 0.33331300 0.66663900 1
Tm Tm4 1 0.75000500 0.24332200 0.00000000 1
Tm Tm5 1 0.74999700 0.75639900 0.75655500 1
Tm Tm6 1 0.74999700 0.99984400 0.24344500 1
Tm Tm7 1 0.25000500 0.75667800 0.00000000 1
Tm Tm8 1 0.24999700 0.24360100 0.24344500 1
Tm Tm9 1 0.24999700 0.00015600 0.75655500 1
In In10 1 0.75000000 0.60201400 0.00000000 1
In In11 1 0.74999900 0.39763500 0.39780000 1
In In12 1 0.74999900 0.99983600 0.60220000 1
In In13 1 0.25000000 0.39798600 0.00000000 1
In In14 1 0.24999900 0.60236500 0.60220000 1
In In15 1 0.24999900 0.00016400 0.39780000 1
|
# generated using pymatgen
data_Tm5In3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90599435
_cell_length_b 8.90599435
_cell_length_c 6.57305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5In3
_chemical_formula_sum 'Tm10 In6'
_cell_volume 451.50537700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.50000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm2 1 0.66666667 0.33333333 0.00000000 1.0
Tm Tm3 1 0.33333333 0.66666667 0.00000000 1.0
Tm Tm4 1 0.24333250 0.00000000 0.75000000 1.0
Tm Tm5 1 0.75666750 0.75666750 0.75000000 1.0
Tm Tm6 1 0.00000000 0.24333250 0.75000000 1.0
Tm Tm7 1 0.75666750 0.00000000 0.25000000 1.0
Tm Tm8 1 0.24333250 0.24333250 0.25000000 1.0
Tm Tm9 1 0.00000000 0.75666750 0.25000000 1.0
In In10 1 0.60202450 0.00000000 0.75000000 1.0
In In11 1 0.39797550 0.39797550 0.75000000 1.0
In In12 1 0.00000000 0.60202450 0.75000000 1.0
In In13 1 0.39797550 0.00000000 0.25000000 1.0
In In14 1 0.60202450 0.60202450 0.25000000 1.0
In In15 1 0.00000000 0.39797550 0.25000000 1.0
|
[
[
3.286535573058,
2.570137663863421,
4.462650331612996
],
[
3.2865355730579995,
5.140275327726842,
0.01102788322599178
],
[
0.000006573057999685248,
5.140275327726842,
0.01102788322599178
],
[
0.000006573057999842624,
2.570137663863421,
4.462650331612995
],
[
4.92982636529,
1.8761131099397264,
-1.0804943507841076
],
[
4.929773780826,
5.832148676425884,
3.3852763545796747
],
[
4.929773780825999,
7.709210167163575,
-2.269766695481747
],
[
1.6432973652899994,
5.834299881650537,
-3.360100214376904
],
[
1.6432447808259996,
1.87826431516438,
1.0884018602593122
],
[
1.6432447808259998,
0.0012028244266880813,
6.743444910320735
],
[
4.9297935,
4.641776566719222,
-2.6733000965508413
],
[
4.929786926942,
3.0659300699109946,
1.7803618919662008
],
[
4.929786926941999,
7.709148483859643,
0.9283087604636739
],
[
1.6432644999999997,
3.068636424871043,
-1.7672944686101706
],
[
1.6432579269419996,
4.64448292167927,
2.6933163228727857
],
[
1.6432579269419998,
0.0012645077306208032,
3.5453694543753134
]
] |
[
[
6.573058,
0,
4.0248372201549515e-16
],
[
-4.721266295127592e-16,
7.710412991590264,
-4.440594565161012
],
[
0,
0,
8.91427278
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.346819
| 0
| 0.014081
| 193
| 193
|
[
"In",
"Tm"
] |
mp-1189615
|
mp-1189615
|
CsZrUTe5
|
# generated using pymatgen
data_CsZrUTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41493400
_cell_length_b 8.59957800
_cell_length_c 10.47265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZrUTe5
_chemical_formula_sum 'Cs2 Zr2 U2 Te10'
_cell_volume 577.73133304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.50000000 0.78616500 1
Cs Cs1 1 0.75000000 0.50000000 0.21383500 1
Zr Zr2 1 0.50000000 0.00000000 0.00000000 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
U U4 1 0.25000000 0.00000000 0.34035000 1
U U5 1 0.75000000 0.00000000 0.65965000 1
Te Te6 1 0.25000000 0.75504800 0.12225500 1
Te Te7 1 0.75000000 0.75504800 0.87774500 1
Te Te8 1 0.75000000 0.24495200 0.87774500 1
Te Te9 1 0.25000000 0.24495200 0.12225500 1
Te Te10 1 0.50000000 0.75865700 0.50000000 1
Te Te11 1 0.00000000 0.75865700 0.50000000 1
Te Te12 1 0.50000000 0.24134300 0.50000000 1
Te Te13 1 0.00000000 0.24134300 0.50000000 1
Te Te14 1 0.25000000 0.00000000 0.76620800 1
Te Te15 1 0.75000000 0.00000000 0.23379200 1
|
# generated using pymatgen
data_CsZrUTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41493400
_cell_length_b 8.59957800
_cell_length_c 10.47265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZrUTe5
_chemical_formula_sum 'Cs2 Zr2 U2 Te10'
_cell_volume 577.73133304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.50000000 0.78616500 1.0
Cs Cs1 1 0.75000000 0.50000000 0.21383500 1.0
Zr Zr2 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1.0
U U4 1 0.25000000 0.00000000 0.34035000 1.0
U U5 1 0.75000000 0.00000000 0.65965000 1.0
Te Te6 1 0.25000000 0.75504800 0.12225500 1.0
Te Te7 1 0.75000000 0.75504800 0.87774500 1.0
Te Te8 1 0.75000000 0.24495200 0.87774500 1.0
Te Te9 1 0.25000000 0.24495200 0.12225500 1.0
Te Te10 1 0.50000000 0.75865700 0.50000000 1.0
Te Te11 1 0.00000000 0.75865700 0.50000000 1.0
Te Te12 1 0.50000000 0.24134300 0.50000000 1.0
Te Te13 1 0.00000000 0.24134300 0.50000000 1.0
Te Te14 1 0.25000000 0.00000000 0.76620800 1.0
Te Te15 1 0.75000000 0.00000000 0.23379200 1.0
|
[
[
1.6037334999999997,
4.299789,
8.23323088725
],
[
4.8112005,
4.299789,
2.2394191127500003
],
[
3.207467,
0,
1.9640070974603818e-16
],
[
0,
0,
0
],
[
1.6037335,
0,
3.5643664275
],
[
4.8112005,
0,
6.908283572499999
],
[
1.6037334999999995,
6.493094169744,
1.2803338257500005
],
[
4.8112005,
6.493094169744,
9.192316174250001
],
[
4.8112005,
2.106483830256,
9.192316174250001
],
[
1.6037334999999997,
2.106483830256,
1.2803338257500003
],
[
3.2074669999999994,
6.5241300467459995,
5.236325000000001
],
[
-3.99487748948428e-16,
6.5241300467459995,
5.236325
],
[
3.207467,
2.0754479532539998,
5.236325
],
[
-1.2708453463747183e-16,
2.0754479532539998,
5.236325
],
[
1.6037335,
0,
8.0242282112
],
[
4.8112005,
0,
2.4484217888
]
] |
[
[
6.414934,
0,
3.9280141949207636e-16
],
[
-5.265722835858999e-16,
8.599578,
5.265722835858999e-16
],
[
0,
0,
10.47265
]
] |
[
55,
55,
40,
40,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.11444
| 0
| 0
| 51
| 51
|
[
"Cs",
"Te",
"U",
"Zr"
] |
mp-5787
|
mp-5787
|
SrCuO2
|
# generated using pymatgen
data_SrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32909336
_cell_length_b 8.32909336
_cell_length_c 3.97426300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.72550936
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuO2
_chemical_formula_sum 'Sr2 Cu2 O4'
_cell_volume 117.71572347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66741000 0.33259000 0.25000000 1
Sr Sr1 1 0.33259000 0.66741000 0.75000000 1
Cu Cu2 1 0.06216500 0.93783500 0.75000000 1
Cu Cu3 1 0.93783500 0.06216500 0.25000000 1
O O4 1 0.82038100 0.17961900 0.25000000 1
O O5 1 0.17961900 0.82038100 0.75000000 1
O O6 1 0.94484200 0.05515800 0.75000000 1
O O7 1 0.05515800 0.94484200 0.25000000 1
|
# generated using pymatgen
data_SrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64443800
_cell_length_b 16.25463800
_cell_length_c 3.97426300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuO2
_chemical_formula_sum 'Sr4 Cu4 O8'
_cell_volume 235.43144692
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.83259000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.66741000 0.75000000 1.0
Sr Sr2 1 0.00000000 0.33259000 0.25000000 1.0
Sr Sr3 1 0.50000000 0.16741000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.93783500 0.75000000 1.0
Cu Cu5 1 0.50000000 0.56216500 0.25000000 1.0
Cu Cu6 1 0.50000000 0.43783500 0.75000000 1.0
Cu Cu7 1 0.00000000 0.06216500 0.25000000 1.0
O O8 1 0.50000000 0.67961900 0.25000000 1.0
O O9 1 0.00000000 0.82038100 0.75000000 1.0
O O10 1 0.50000000 0.55515800 0.75000000 1.0
O O11 1 0.00000000 0.94484200 0.25000000 1.0
O O12 1 0.00000000 0.17961900 0.25000000 1.0
O O13 1 0.50000000 0.32038100 0.75000000 1.0
O O14 1 0.00000000 0.05515800 0.75000000 1.0
O O15 1 0.50000000 0.44484200 0.25000000 1.0
|
[
[
2.3734104598227947,
0.99356575,
2.2566067801225174
],
[
1.1827401220126512,
2.98069725,
5.2751652052012235
],
[
0.2210681009198013,
2.98069725,
0.9859906941920518
],
[
3.335082480915645,
0.99356575,
6.545781291131689
],
[
2.9173983704767443,
0.99356575,
4.682859212862035
],
[
0.6387522113587013,
2.98069725,
2.8489127724617056
],
[
3.3600004280425666,
2.98069725,
6.656918374606374
],
[
0.19615015379287973,
0.99356575,
0.8748536107173676
]
] |
[
[
3.5561505818354457,
0,
-0.7973213746762594
],
[
6.391102346071818e-16,
3.974263,
2.433534230959879e-16
],
[
0,
0,
8.32909336
]
] |
[
38,
38,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.077813
| 0
| 0
| 63
| 63
|
[
"Sr",
"Cu",
"O"
] |
mp-865309
|
mp-865309
|
Tm2CoIr
|
# generated using pymatgen
data_Tm2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73913571
_cell_length_b 4.73913571
_cell_length_c 4.73913571
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CoIr
_chemical_formula_sum 'Tm2 Co1 Ir1'
_cell_volume 75.26315836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70215000
_cell_length_b 6.70215000
_cell_length_c 6.70215000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CoIr
_chemical_formula_sum 'Tm8 Co4 Ir4'
_cell_volume 301.05263275
_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
Co Co8 1 0.00000000 0.50000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.1042119168420035,
2.9021160778256188,
7.108703565000002
],
[
1.3680706389473343,
0.9673720259418729,
2.3695678550000006
],
[
2.736141277894669,
1.9347440518837453,
4.739135710000001
],
[
0,
0,
0
]
] |
[
[
4.104211916842003,
0,
2.3695678550000006
],
[
1.3680706389473343,
3.8694881037674915,
2.3695678550000006
],
[
0,
0,
4.73913571
]
] |
[
69,
69,
27,
77
] |
[
1,
1,
1
] | -0.612147
| 0
| 0.04818
| 225
| 225
|
[
"Co",
"Ir",
"Tm"
] |
mp-4181
|
mp-4181
|
Pr2CuO4
|
# generated using pymatgen
data_Pr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85109716
_cell_length_b 6.85109716
_cell_length_c 6.85109716
_cell_angle_alpha 146.09093752
_cell_angle_beta 146.09093752
_cell_angle_gamma 48.71171001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuO4
_chemical_formula_sum 'Pr2 Cu1 O4'
_cell_volume 99.64888442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64962200 0.64962200 0.00000000 1
Pr Pr1 1 0.35037800 0.35037800 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99573400
_cell_length_b 3.99573400
_cell_length_c 12.48272201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuO4
_chemical_formula_sum 'Pr4 Cu2 O8'
_cell_volume 199.29776922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.85037800 1.0
Pr Pr1 1 0.00000000 0.00000000 0.64962200 1.0
Pr Pr2 1 0.00000000 0.00000000 0.35037800 1.0
Pr Pr3 1 0.50000000 0.50000000 0.14962200 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.25000000 1.0
O O11 1 0.50000000 0.00000000 0.25000000 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.2521334005468745,
2.472150662586715,
0.5362617535415215
],
[
1.2147033145687993,
1.3333711063600187,
3.98442177359888
],
[
0,
0,
0
],
[
2.7777418376422296,
0.9513804422366835,
2.2603417634552305
],
[
0.6890948774734441,
2.8541413267100504,
2.2603417636851697
],
[
1.9110326588633109,
3.809766062786465e-17,
-0.5826034083298692
],
[
-0.17761430130547437,
1.902760884473367,
6.26849375190007
]
] |
[
[
3.8220653177266217,
0,
-1.1652068166597387
],
[
-0.35522860261094874,
3.805521768946734,
-1.165206816199861
],
[
0,
0,
6.85109716
]
] |
[
59,
59,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.941015
| 0
| 0
| 139
| 139
|
[
"Pr",
"Cu",
"O"
] |
mp-574122
|
mp-574122
|
UAl4
|
# generated using pymatgen
data_UAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88678303
_cell_length_b 7.88678303
_cell_length_c 7.88678303
_cell_angle_alpha 147.98307104
_cell_angle_beta 133.38091373
_cell_angle_gamma 57.67392804
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl4
_chemical_formula_sum 'U2 Al8'
_cell_volume 187.58054028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36367200 0.11367200 0.25000000 1
U U1 1 0.63632800 0.88632800 0.75000000 1
Al Al2 1 0.27443400 0.30213500 0.97229900 1
Al Al3 1 0.17016400 0.69786500 0.47229900 1
Al Al4 1 0.82983600 0.30213500 0.52770100 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.72556600 0.69786500 0.02770100 1
Al Al7 1 0.85919900 0.10919900 0.75000000 1
Al Al8 1 0.14080100 0.89080100 0.25000000 1
Al Al9 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_UAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35002400
_cell_length_b 6.24157600
_cell_length_c 13.81757600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl4
_chemical_formula_sum 'U4 Al16'
_cell_volume 375.16108041
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.25000000 0.38632800 1.0
U U1 1 0.00000000 0.25000000 0.11367200 1.0
U U2 1 0.00000000 0.75000000 0.88632800 1.0
U U3 1 0.50000000 0.75000000 0.61367200 1.0
Al Al4 1 0.50000000 0.97229900 0.19786500 1.0
Al Al5 1 0.00000000 0.97229900 0.30213500 1.0
Al Al6 1 0.50000000 0.52770100 0.19786500 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Al Al8 1 0.00000000 0.52770100 0.30213500 1.0
Al Al9 1 0.50000000 0.75000000 0.39080100 1.0
Al Al10 1 0.00000000 0.75000000 0.10919900 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.47229900 0.69786500 1.0
Al Al13 1 0.50000000 0.47229900 0.80213500 1.0
Al Al14 1 0.00000000 0.02770100 0.69786500 1.0
Al Al15 1 0.00000000 0.50000000 0.50000000 1.0
Al Al16 1 0.50000000 0.02770100 0.80213500 1.0
Al Al17 1 0.00000000 0.25000000 0.89080100 1.0
Al Al18 1 0.50000000 0.25000000 0.60919900 1.0
Al Al19 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.2551357497312994,
3.619545457318021,
3.4588981399182255
],
[
0.21760501211881178,
2.0686302277343747,
0.7584559523129902
],
[
2.403875483140571,
4.127146879100726,
0.4918551891147
],
[
0.6753110299291981,
4.72025295778114,
2.3537769904435875
],
[
2.797429731920913,
0.9679227272712557,
1.8635771017876288
],
[
1.7363703809250555,
2.8440878425261977,
-1.8347144688843926
],
[
1.0688652787095394,
1.5610288059516688,
3.725498903116516
],
[
3.6249660706834845,
0.8009008246310627,
4.747930990556521
],
[
-0.15222530883337326,
4.887274860421333,
-0.5305768983253042
],
[
1.3820736294006264,
5.6881756850523955,
4.817177515825053
]
] |
[
[
4.181334264898969,
0,
-1.1996468471876767
],
[
-0.7085935030488583,
5.6881756850523955,
-2.4697820905811083
],
[
0,
0,
7.88678303
]
] |
[
92,
92,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.103043
| 0
| 0.016386
| 74
| 74
|
[
"Al",
"U"
] |
mp-1215945
|
mp-1215945
|
YGa3Cu
|
# generated using pymatgen
data_YGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11386170
_cell_length_b 6.11386170
_cell_length_c 6.11386170
_cell_angle_alpha 140.95571610
_cell_angle_beta 140.95571610
_cell_angle_gamma 56.40501413
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa3Cu
_chemical_formula_sum 'Y1 Ga3 Cu1'
_cell_volume 89.96217101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.61340600 0.61340600 0.00000000 1
Ga Ga2 1 0.38659400 0.38659400 0.00000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Cu Cu4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_YGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08615200
_cell_length_b 4.08615200
_cell_length_c 10.77608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa3Cu
_chemical_formula_sum 'Y2 Ga6 Cu2'
_cell_volume 179.92434195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.88659400 1.0
Ga Ga3 1 0.00000000 0.00000000 0.61340600 1.0
Ga Ga4 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.38659400 1.0
Ga Ga6 1 0.50000000 0.50000000 0.11340600 1.0
Ga Ga7 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0654087738920963,
2.343639107922204,
-0.2884826665921933
],
[
1.3017066013929453,
1.4770589418559268,
3.671396403102117
],
[
2.7674033509911298,
0.9551745124445328,
1.691456868475586
],
[
0.5997120242939117,
2.8655235373335985,
1.691456868034338
]
] |
[
[
3.8512490143397384,
0,
-1.3654739813037895
],
[
-0.4841336390546976,
3.820698049778131,
-1.3654739821862856
],
[
0,
0,
6.113861699999999
]
] |
[
39,
31,
31,
31,
29
] |
[
1,
1,
1
] | -0.466062
| 0
| 0.000425
| 119
| 119
|
[
"Cu",
"Ga",
"Y"
] |
mp-1086660
|
mp-1086660
|
Nb2FeB2
|
# generated using pymatgen
data_Nb2FeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75646000
_cell_length_b 5.75646000
_cell_length_c 3.40402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2FeB2
_chemical_formula_sum 'Nb4 Fe2 B4'
_cell_volume 112.79863677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67969900 0.17969900 0.50000000 1
Nb Nb1 1 0.32030100 0.82030100 0.50000000 1
Nb Nb2 1 0.17969900 0.32030100 0.50000000 1
Nb Nb3 1 0.82030100 0.67969900 0.50000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.11466500 0.61466500 0.00000000 1
B B7 1 0.88533500 0.38533500 0.00000000 1
B B8 1 0.61466500 0.88533500 0.00000000 1
B B9 1 0.38533500 0.11466500 0.00000000 1
|
# generated using pymatgen
data_Nb2FeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75646000
_cell_length_b 5.75646000
_cell_length_c 3.40402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2FeB2
_chemical_formula_sum 'Nb4 Fe2 B4'
_cell_volume 112.79863677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17969900 0.67969900 0.50000000 1.0
Nb Nb1 1 0.82030100 0.32030100 0.50000000 1.0
Nb Nb2 1 0.32030100 0.17969900 0.50000000 1.0
Nb Nb3 1 0.67969900 0.82030100 0.50000000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.61466500 0.11466500 0.00000000 1.0
B B7 1 0.38533500 0.88533500 0.00000000 1.0
B B8 1 0.88533500 0.61466500 0.00000000 1.0
B B9 1 0.11466500 0.38533500 0.00000000 1.0
|
[
[
1.7020129999999998,
3.91266010554,
1.0344301055400003
],
[
1.7020129999999998,
1.8437998944599998,
4.722029894459999
],
[
1.702013,
1.03443010554,
1.8437998944599998
],
[
1.7020129999999998,
4.722029894459999,
3.9126601055400005
],
[
3.404026,
2.87823,
2.87823
],
[
0,
0,
0
],
[
-4.041729299441388e-17,
0.6600644859,
3.5382944859
],
[
-3.120642226765746e-16,
5.096395514099999,
2.2181655141000003
],
[
-2.1665805082990808e-16,
3.5382944858999994,
5.096395514099999
],
[
-1.3582346484108037e-16,
2.2181655141,
0.6600644859000001
]
] |
[
[
3.404026,
0,
2.084364772557184e-16
],
[
-3.524815156709886e-16,
5.75646,
3.524815156709886e-16
],
[
0,
0,
5.75646
]
] |
[
41,
41,
41,
41,
26,
26,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.582042
| 0
| 0.04967
| 127
| 127
|
[
"B",
"Fe",
"Nb"
] |
mp-1221335
|
mp-1221335
|
Na2Mn3Te4
|
# generated using pymatgen
data_Na2Mn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88929811
_cell_length_b 8.88929811
_cell_length_c 7.96310250
_cell_angle_alpha 64.04143326
_cell_angle_beta 64.04143326
_cell_angle_gamma 29.35599561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Mn3Te4
_chemical_formula_sum 'Na2 Mn3 Te4'
_cell_volume 275.08963389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23692900 0.23692900 0.76416500 1
Na Na1 1 0.74088500 0.74088500 0.25442200 1
Mn Mn2 1 0.57301900 0.57301900 0.77228400 1
Mn Mn3 1 0.93798500 0.93798500 0.71138700 1
Mn Mn4 1 0.44922000 0.44922000 0.23432400 1
Te Te5 1 0.87367500 0.87367500 0.45442200 1
Te Te6 1 0.38492800 0.38492800 0.95022700 1
Te Te7 1 0.11615100 0.11615100 0.54376300 1
Te Te8 1 0.62241800 0.62241800 0.04400500 1
|
# generated using pymatgen
data_Na2Mn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.19839399
_cell_length_b 4.50485600
_cell_length_c 7.96310250
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.90342122
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Mn3Te4
_chemical_formula_sum 'Na4 Mn6 Te8'
_cell_volume 550.17926718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23692900 0.00000000 0.23583500 1.0
Na Na1 1 0.24088500 0.50000000 0.74557800 1.0
Na Na2 1 0.73692900 0.50000000 0.23583500 1.0
Na Na3 1 0.74088500 0.00000000 0.74557800 1.0
Mn Mn4 1 0.07301900 0.50000000 0.22771600 1.0
Mn Mn5 1 0.43798500 0.50000000 0.28861300 1.0
Mn Mn6 1 0.44922000 0.00000000 0.76567600 1.0
Mn Mn7 1 0.57301900 0.00000000 0.22771600 1.0
Mn Mn8 1 0.93798500 0.00000000 0.28861300 1.0
Mn Mn9 1 0.94922000 0.50000000 0.76567600 1.0
Te Te10 1 0.37367500 0.50000000 0.54557800 1.0
Te Te11 1 0.38492800 0.00000000 0.04977300 1.0
Te Te12 1 0.11615100 0.00000000 0.45623700 1.0
Te Te13 1 0.12241800 0.50000000 0.95599500 1.0
Te Te14 1 0.87367500 0.00000000 0.54557800 1.0
Te Te15 1 0.88492800 0.50000000 0.04977300 1.0
Te Te16 1 0.61615100 0.50000000 0.45623700 1.0
Te Te17 1 0.62241800 0.00000000 0.95599500 1.0
|
[
[
2.6276559207476944,
5.426534345504178,
1.1424236188695014
],
[
0.8968935094006539,
1.8067167709223328,
3.424111214750057
],
[
1.15561659358441,
5.484189475418725,
4.4118501210783245
],
[
-0.3792478401925043,
5.05174404538965,
-1.447871758644639
],
[
2.186272645487159,
1.6639956475053448,
-0.5426654212247487
],
[
0.13561501495275505,
3.22696877029529,
0.5177436214233899
],
[
1.8128244813273964,
6.747808983040835,
-1.968395492436621
],
[
3.3552151458122332,
3.8614024396751865,
3.920059621167158
],
[
1.6052654178268175,
0.3124909461620353,
6.128494924112373
]
] |
[
[
4.357840596255904,
0,
-1.1414696254455337
],
[
-0.9130042083553879,
7.101259996864786,
-3.485617764178903
],
[
0,
0,
8.88929811
]
] |
[
11,
11,
25,
25,
25,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.53582
| 0
| 0.032069
| 8
| 8
|
[
"Mn",
"Na",
"Te"
] |
mp-976326
|
mp-976326
|
NaInAg2
|
# generated using pymatgen
data_NaInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89945521
_cell_length_b 4.89945521
_cell_length_c 4.89945521
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInAg2
_chemical_formula_sum 'Na1 In1 Ag2'
_cell_volume 83.16266083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NaInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92887601
_cell_length_b 6.92887601
_cell_length_c 6.92887601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInAg2
_chemical_formula_sum 'Na4 In4 Ag8'
_cell_volume 332.65064420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8287017843760154,
2.000194213686765,
4.899455209999999
],
[
1.4143508921880084,
1.000097106843382,
2.449727605000001
],
[
4.243052676564022,
3.000291320530149,
7.349182815
]
] |
[
[
4.243052676564021,
0,
2.4497276050000005
],
[
1.414350892188007,
4.000388427373533,
2.449727605
],
[
0,
0,
4.899455209999999
]
] |
[
11,
49,
47,
47
] |
[
1,
1,
1
] | -0.072212
| 0
| 0.015575
| 225
| 225
|
[
"Ag",
"In",
"Na"
] |
mp-1206136
|
mp-1206136
|
BaPrFeCuO5
|
# generated using pymatgen
data_BaPrFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96020200
_cell_length_b 3.96020200
_cell_length_c 7.98722200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPrFeCuO5
_chemical_formula_sum 'Ba1 Pr1 Fe1 Cu1 O5'
_cell_volume 125.26519912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.76473000 1
Pr Pr1 1 0.50000000 0.50000000 0.23530600 1
Fe Fe2 1 0.00000000 0.00000000 0.48611700 1
Cu Cu3 1 0.00000000 0.00000000 0.01346300 1
O O4 1 0.50000000 0.00000000 0.03793800 1
O O5 1 0.00000000 0.50000000 0.03793800 1
O O6 1 0.50000000 0.00000000 0.42193700 1
O O7 1 0.00000000 0.50000000 0.42193700 1
O O8 1 0.00000000 0.00000000 0.71863400 1
|
# generated using pymatgen
data_BaPrFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96020200
_cell_length_b 3.96020200
_cell_length_c 7.98722200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPrFeCuO5
_chemical_formula_sum 'Ba1 Pr1 Fe1 Cu1 O5'
_cell_volume 125.26519912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.76473000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.23530600 1.0
Fe Fe2 1 0.00000000 0.00000000 0.48611700 1.0
Cu Cu3 1 0.00000000 0.00000000 0.01346300 1.0
O O4 1 0.50000000 0.00000000 0.03793800 1.0
O O5 1 0.00000000 0.50000000 0.03793800 1.0
O O6 1 0.50000000 0.00000000 0.42193700 1.0
O O7 1 0.00000000 0.50000000 0.42193700 1.0
O O8 1 0.00000000 0.00000000 0.71863400 1.0
|
[
[
1.9801009999999999,
1.980101,
6.10806828006
],
[
1.9801009999999999,
1.980101,
1.879441259932
],
[
0,
0,
3.8827243969740004
],
[
0,
0,
0.10753196978599999
],
[
1.980101,
0,
0.30301922823600014
],
[
-1.2124621758192366e-16,
1.980101,
0.30301922823600014
],
[
1.980101,
0,
3.3701044890140004
],
[
-1.2124621758192366e-16,
1.980101,
3.3701044890140004
],
[
0,
0,
5.739889294748
]
] |
[
[
3.960202,
0,
2.424924351638473e-16
],
[
-2.424924351638473e-16,
3.960202,
2.424924351638473e-16
],
[
0,
0,
7.987222
]
] |
[
56,
59,
26,
29,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.419098
| 0
| 0.002051
| 99
| 99
|
[
"Ba",
"Cu",
"Fe",
"O",
"Pr"
] |
mp-555954
|
mp-555954
|
BaSnHgS4
|
# generated using pymatgen
data_BaSnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46951818
_cell_length_b 6.46951818
_cell_length_c 11.09067000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.18815644
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnHgS4
_chemical_formula_sum 'Ba2 Sn2 Hg2 S8'
_cell_volume 412.90762636
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94957500 0.94957500 0.50000000 1
Ba Ba1 1 0.94957500 0.94957500 0.00000000 1
Sn Sn2 1 0.25175100 0.67545700 0.75000000 1
Sn Sn3 1 0.67545700 0.25175100 0.25000000 1
Hg Hg4 1 0.67325400 0.33045400 0.75000000 1
Hg Hg5 1 0.33045400 0.67325400 0.25000000 1
S S6 1 0.99966000 0.46930700 0.58174800 1
S S7 1 0.46930700 0.99966000 0.41825200 1
S S8 1 0.64857500 0.75291600 0.75000000 1
S S9 1 0.75291600 0.64857500 0.25000000 1
S S10 1 0.99966000 0.46930700 0.91825200 1
S S11 1 0.46930700 0.99966000 0.08174800 1
S S12 1 0.25398700 0.05732200 0.75000000 1
S S13 1 0.05732200 0.25398700 0.25000000 1
|
# generated using pymatgen
data_BaSnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74250399
_cell_length_b 11.04342799
_cell_length_c 11.09067000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnHgS4
_chemical_formula_sum 'Ba4 Sn4 Hg4 S16'
_cell_volume 825.81525146
_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 0.94957500 0.00000000 0.50000000 1.0
Ba Ba1 1 0.94957500 0.00000000 0.00000000 1.0
Ba Ba2 1 0.44957500 0.50000000 0.50000000 1.0
Ba Ba3 1 0.44957500 0.50000000 0.00000000 1.0
Sn Sn4 1 0.46360400 0.78814700 0.75000000 1.0
Sn Sn5 1 0.46360400 0.21185300 0.25000000 1.0
Sn Sn6 1 0.96360400 0.28814700 0.75000000 1.0
Sn Sn7 1 0.96360400 0.71185300 0.25000000 1.0
Hg Hg8 1 0.50185400 0.17140000 0.75000000 1.0
Hg Hg9 1 0.50185400 0.82860000 0.25000000 1.0
Hg Hg10 1 0.00185400 0.67140000 0.75000000 1.0
Hg Hg11 1 0.00185400 0.32860000 0.25000000 1.0
S S12 1 0.73448350 0.26517650 0.58174800 1.0
S S13 1 0.73448350 0.73482350 0.41825200 1.0
S S14 1 0.70074550 0.94782950 0.75000000 1.0
S S15 1 0.70074550 0.05217050 0.25000000 1.0
S S16 1 0.73448350 0.26517650 0.91825200 1.0
S S17 1 0.73448350 0.73482350 0.08174800 1.0
S S18 1 0.15565450 0.09833250 0.75000000 1.0
S S19 1 0.15565450 0.90166750 0.25000000 1.0
S S20 1 0.23448350 0.76517650 0.58174800 1.0
S S21 1 0.23448350 0.23482350 0.41825200 1.0
S S22 1 0.20074550 0.44782950 0.75000000 1.0
S S23 1 0.20074550 0.55217050 0.25000000 1.0
S S24 1 0.23448350 0.76517650 0.91825200 1.0
S S25 1 0.23448350 0.23482350 0.08174800 1.0
S S26 1 0.65565450 0.59833250 0.75000000 1.0
S S27 1 0.65565450 0.40166750 0.25000000 1.0
|
[
[
3.336335862767823,
5.464525476541118,
5.545335000000001
],
[
3.336335862767823,
5.464525476541118,
7.523363772843736e-16
],
[
3.6257018955366855,
1.4487531298156575,
2.772667499999999
],
[
-0.3679525838496386,
3.887056825219738,
8.3180025
],
[
0.14773000400888014,
3.8743792066800564,
2.772667499999999
],
[
3.3788023880054063,
1.9016657997787632,
8.3180025
],
[
0.08118135121747073,
5.752749954325981,
4.63869490884
],
[
5.080040546286635,
2.7007240689983227,
6.45197509116
],
[
2.953807059468261,
3.732358803620205,
2.772667499999999
],
[
1.9703376206742653,
4.332810640228979,
8.3180025
],
[
0.08118135121747073,
5.752749954325981,
0.906640091160001
],
[
5.080040546286635,
2.7007240689983227,
10.18402990884
],
[
-0.3799433716530387,
1.4616206536716414,
2.772667499999999
],
[
1.4737288873862755,
0.32987128912017477,
8.3180025
]
] |
[
[
6.46951818,
0,
3.961437365581305e-16
],
[
-2.9560138619968686,
5.75470655455453,
3.961437365581305e-16
],
[
0,
0,
11.09067
]
] |
[
56,
56,
50,
50,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.142593
| 1.8593
| 0
| 40
| 40
|
[
"Ba",
"Hg",
"S",
"Sn"
] |
mp-1018758
|
mp-1018758
|
LaZnIn
|
# generated using pymatgen
data_LaZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81056432
_cell_length_b 4.81056432
_cell_length_c 7.85949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000440
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnIn
_chemical_formula_sum 'La2 Zn2 In2'
_cell_volume 157.51340761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
In In4 1 0.33333300 0.66666700 0.25000000 1
In In5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_LaZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81056432
_cell_length_b 4.81056432
_cell_length_c 7.85949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnIn
_chemical_formula_sum 'La2 Zn2 In2'
_cell_volume 157.51341460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
La La1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
In In4 1 0.33333333 0.66666667 0.25000000 1.0
In In5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.9297495
],
[
0,
0,
0
],
[
2.405282000034359,
1.3886903333384049,
1.964874750000001
],
[
-8.441604452520668e-16,
2.77738066667681,
5.894624250000001
],
[
2.405282000034359,
1.3886903333384049,
5.894624250000001
],
[
-8.441604452520668e-16,
2.77738066667681,
1.9648747500000006
]
] |
[
[
4.810564000068718,
0,
1.362721873100719e-15
],
[
-2.40528200003436,
4.166071000015215,
2.945621098290232e-16
],
[
0,
0,
7.859499
]
] |
[
57,
57,
30,
30,
49,
49
] |
[
1,
1,
1
] | -0.454013
| 0
| 0
| 194
| 194
|
[
"In",
"La",
"Zn"
] |
mp-1205500
|
mp-1205500
|
Sm3(AgSn)4
|
# generated using pymatgen
data_Sm3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90513341
_cell_length_b 8.90513341
_cell_length_c 8.90513341
_cell_angle_alpha 149.68960666
_cell_angle_beta 130.78311526
_cell_angle_gamma 58.90212912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(AgSn)4
_chemical_formula_sum 'Sm3 Ag4 Sn4'
_cell_volume 267.77911543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37088400 0.87088400 0.50000000 1
Sm Sm1 1 0.62911600 0.12911600 0.50000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.63583300 0.33027500 0.30555900 1
Ag Ag4 1 0.36416700 0.66972500 0.69444100 1
Ag Ag5 1 0.02471600 0.33027500 0.69444100 1
Ag Ag6 1 0.97528400 0.66972500 0.30555900 1
Sn Sn7 1 0.21598500 0.21598500 0.00000000 1
Sn Sn8 1 0.78401500 0.78401500 0.00000000 1
Sn Sn9 1 0.69420100 0.50000000 0.19420100 1
Sn Sn10 1 0.30579900 0.50000000 0.80579900 1
|
# generated using pymatgen
data_Sm3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65621800
_cell_length_b 7.41645800
_cell_length_c 15.50875201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(AgSn)4
_chemical_formula_sum 'Sm6 Ag8 Sn8'
_cell_volume 535.55823153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.12911600 1.0
Sm Sm1 1 0.50000000 0.00000000 0.37088400 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.62911600 1.0
Sm Sm4 1 0.00000000 0.50000000 0.87088400 1.0
Sm Sm5 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.80555850 0.16972550 1.0
Ag Ag7 1 0.00000000 0.69444150 0.33027450 1.0
Ag Ag8 1 0.50000000 0.19444150 0.16972550 1.0
Ag Ag9 1 0.00000000 0.30555850 0.33027450 1.0
Ag Ag10 1 0.00000000 0.30555850 0.66972550 1.0
Ag Ag11 1 0.50000000 0.19444150 0.83027450 1.0
Ag Ag12 1 0.00000000 0.69444150 0.66972550 1.0
Ag Ag13 1 0.50000000 0.80555850 0.83027450 1.0
Sn Sn14 1 0.50000000 0.50000000 0.28401500 1.0
Sn Sn15 1 0.00000000 0.00000000 0.21598500 1.0
Sn Sn16 1 0.50000000 0.69420100 0.00000000 1.0
Sn Sn17 1 0.50000000 0.30579900 0.00000000 1.0
Sn Sn18 1 0.00000000 0.00000000 0.78401500 1.0
Sn Sn19 1 0.50000000 0.50000000 0.71598500 1.0
Sn Sn20 1 0.00000000 0.19420100 0.50000000 1.0
Sn Sn21 1 0.00000000 0.80579900 0.50000000 1.0
|
[
[
0.054036788258203204,
4.209270500903483,
0.19950487042284548
],
[
3.603757647040722,
2.481499565194793,
4.400009978079948
],
[
0,
0,
0
],
[
2.705315860457239,
2.436557662660812,
1.082936506181882
],
[
0.9524785748416875,
4.254212403437466,
3.5165783423209116
],
[
2.194120553698343,
6.525400993144592,
-0.804397616815466
],
[
1.4636738816005832,
0.16536907295368475,
5.403912465318259
],
[
2.867765704190887,
5.24566409337204,
1.6827133943900683
],
[
0.7900287311080388,
1.445105972726236,
2.916801454112725
],
[
1.991343634578022,
2.046030795442788,
-1.5530539457890291
],
[
1.6664508007209038,
4.64473927065549,
-2.7525646157081765
]
] |
[
[
4.494280431398631,
0,
-1.2172959732532036
],
[
-0.8364859960997058,
6.690770066098277,
-3.088322588244002
],
[
0,
0,
8.90513341
]
] |
[
62,
62,
62,
47,
47,
47,
47,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.535662
| 0
| 0
| 71
| 71
|
[
"Ag",
"Sm",
"Sn"
] |
mp-864795
|
mp-864795
|
Ac2SnHg
|
# generated using pymatgen
data_Ac2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77057399
_cell_length_b 5.77057399
_cell_length_c 5.77057399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2SnHg
_chemical_formula_sum 'Ac2 Sn1 Hg1'
_cell_volume 135.87577806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ac2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16082400
_cell_length_b 8.16082400
_cell_length_c 8.16082400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2SnHg
_chemical_formula_sum 'Ac8 Sn4 Hg4'
_cell_volume 543.50311209
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.665821223252576,
1.1779134832063654,
2.8852869949999995
],
[
4.99746366975773,
3.5337404496190987,
8.655860985
],
[
0,
0,
0
],
[
3.3316424465051533,
2.355826966412732,
5.770573990000001
]
] |
[
[
4.997463669757729,
0,
2.8852869950000004
],
[
1.6658212232525764,
4.711653932825466,
2.8852869950000004
],
[
0,
0,
5.77057399
]
] |
[
89,
89,
50,
80
] |
[
1,
1,
1
] | -0.5503
| 0
| 0
| 225
| 225
|
[
"Ac",
"Sn",
"Hg"
] |
mp-20418
|
mp-20418
|
SiRh2
|
# generated using pymatgen
data_SiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97244500
_cell_length_b 5.50540000
_cell_length_c 7.44653100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRh2
_chemical_formula_sum 'Si4 Rh8'
_cell_volume 162.85487866
_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 0.25000000 0.27778900 0.89427400 1
Si Si1 1 0.75000000 0.72221100 0.10572600 1
Si Si2 1 0.25000000 0.77778900 0.60572600 1
Si Si3 1 0.75000000 0.22221100 0.39427400 1
Rh Rh4 1 0.75000000 0.52578200 0.80379600 1
Rh Rh5 1 0.25000000 0.47421800 0.19620400 1
Rh Rh6 1 0.75000000 0.02578200 0.69620400 1
Rh Rh7 1 0.25000000 0.97421800 0.30379600 1
Rh Rh8 1 0.25000000 0.84132700 0.92967800 1
Rh Rh9 1 0.75000000 0.15867300 0.07032200 1
Rh Rh10 1 0.25000000 0.34132700 0.57032200 1
Rh Rh11 1 0.75000000 0.65867300 0.42967800 1
|
# generated using pymatgen
data_SiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97244500
_cell_length_b 5.50540000
_cell_length_c 7.44653100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRh2
_chemical_formula_sum 'Si4 Rh8'
_cell_volume 162.85487866
_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 0.25000000 0.77778900 0.39427400 1.0
Si Si1 1 0.75000000 0.22221100 0.60572600 1.0
Si Si2 1 0.25000000 0.27778900 0.10572600 1.0
Si Si3 1 0.75000000 0.72221100 0.89427400 1.0
Rh Rh4 1 0.75000000 0.02578200 0.30379600 1.0
Rh Rh5 1 0.25000000 0.97421800 0.69620400 1.0
Rh Rh6 1 0.75000000 0.52578200 0.19620400 1.0
Rh Rh7 1 0.25000000 0.47421800 0.80379600 1.0
Rh Rh8 1 0.25000000 0.34132700 0.42967800 1.0
Rh Rh9 1 0.75000000 0.65867300 0.57032200 1.0
Rh Rh10 1 0.25000000 0.84132700 0.07032200 1.0
Rh Rh11 1 0.75000000 0.15867300 0.92967800 1.0
|
[
[
0.9931112499999999,
1.5293395606,
6.659239063494001
],
[
2.9793337499999994,
3.9760604394000003,
0.7872919365060005
],
[
0.9931112499999998,
4.2820395605999995,
4.510557436506001
],
[
2.97933375,
1.2233604394,
2.9359735634940005
],
[
2.97933375,
2.8946402227999997,
5.985491831676001
],
[
0.9931112499999999,
2.6107597771999997,
1.4610391683240003
],
[
2.97933375,
0.1419402228,
5.184304668324001
],
[
0.9931112499999997,
5.3634597772,
2.2622263316760005
],
[
0.9931112499999997,
4.631841665800001,
6.922876047018001
],
[
2.97933375,
0.8735583342000001,
0.5236549529820003
],
[
0.9931112499999999,
1.8791416658,
4.246920452982001
],
[
2.97933375,
3.6262583341999997,
3.1996105470180005
]
] |
[
[
3.972445,
0,
2.432421027019454e-16
],
[
-3.371085244012919e-16,
5.5054,
3.371085244012919e-16
],
[
0,
0,
7.446531
]
] |
[
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.716498
| 0
| 0
| 62
| 62
|
[
"Si",
"Rh"
] |
mp-1183208
|
mp-1183208
|
AlGa3
|
# generated using pymatgen
data_AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28903940
_cell_length_b 5.28903940
_cell_length_c 5.28903940
_cell_angle_alpha 135.11520819
_cell_angle_beta 135.11520819
_cell_angle_gamma 65.35124461
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGa3
_chemical_formula_sum 'Al1 Ga3'
_cell_volume 72.60001820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03822800
_cell_length_b 4.03822800
_cell_length_c 8.90399800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGa3
_chemical_formula_sum 'Al2 Ga6'
_cell_volume 145.20003633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.640105687386319,
0.9194183189303101,
1.1029084411386971
],
[
0.4555410840390667,
2.7582549567909305,
1.10290844118897
],
[
1.5478233857126928,
1.8388366378606207,
-1.5416112588361666
]
] |
[
[
3.732387989059945,
0,
-1.5416112588864392
],
[
-0.6367412176345595,
3.6776732757212405,
-1.5416112587858934
],
[
0,
0,
5.2890394
]
] |
[
13,
31,
31,
31
] |
[
1,
1,
1
] | 0.045143
| 0
| 0.045143
| 139
| 139
|
[
"Al",
"Ga"
] |
mp-1106076
|
mp-1106076
|
Zr5NiSb3
|
# generated using pymatgen
data_Zr5NiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58158800
_cell_length_b 8.58158782
_cell_length_c 5.79387500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5NiSb3
_chemical_formula_sum 'Zr10 Ni2 Sb6'
_cell_volume 369.51754270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74222400 0.74222400 0.75000000 1
Zr Zr1 1 0.25777600 0.00000000 0.75000000 1
Zr Zr2 1 0.00000000 0.25777600 0.75000000 1
Zr Zr3 1 0.25777600 0.25777600 0.25000000 1
Zr Zr4 1 0.74222400 0.00000000 0.25000000 1
Zr Zr5 1 0.00000000 0.74222400 0.25000000 1
Zr Zr6 1 0.66666700 0.33333300 0.00000000 1
Zr Zr7 1 0.33333300 0.66666700 0.00000000 1
Zr Zr8 1 0.33333300 0.66666700 0.50000000 1
Zr Zr9 1 0.66666700 0.33333300 0.50000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Sb Sb12 1 0.38740700 0.38740700 0.75000000 1
Sb Sb13 1 0.61259300 0.00000000 0.75000000 1
Sb Sb14 1 0.00000000 0.61259300 0.75000000 1
Sb Sb15 1 0.61259300 0.61259300 0.25000000 1
Sb Sb16 1 0.38740700 0.00000000 0.25000000 1
Sb Sb17 1 0.00000000 0.38740700 0.25000000 1
|
# generated using pymatgen
data_Zr5NiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58158791
_cell_length_b 8.58158791
_cell_length_c 5.79387500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5NiSb3
_chemical_formula_sum 'Zr10 Ni2 Sb6'
_cell_volume 369.51754553
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74222400 0.74222400 0.75000000 1.0
Zr Zr1 1 0.25777600 0.00000000 0.75000000 1.0
Zr Zr2 1 0.00000000 0.25777600 0.75000000 1.0
Zr Zr3 1 0.25777600 0.25777600 0.25000000 1.0
Zr Zr4 1 0.74222400 0.00000000 0.25000000 1.0
Zr Zr5 1 0.00000000 0.74222400 0.25000000 1.0
Zr Zr6 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr7 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr8 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr9 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb12 1 0.38740700 0.38740700 0.75000000 1.0
Sb Sb13 1 0.61259300 0.00000000 0.75000000 1.0
Sb Sb14 1 0.00000000 0.61259300 0.75000000 1.0
Sb Sb15 1 0.61259300 0.61259300 0.25000000 1.0
Sb Sb16 1 0.38740700 0.00000000 0.25000000 1.0
Sb Sb17 1 0.00000000 0.38740700 0.25000000 1.0
|
[
[
1.4484687500000006,
1.9157585355995839,
-1.1060636440045484
],
[
1.4484687500000022,
5.516114624041284,
3.184730354210797
],
[
1.4484687500000029,
7.431873159640869,
-2.0786663460171138
],
[
4.345406250000002,
5.516114624041284,
-3.184730083900882
],
[
4.345406250000001,
1.9157585355995839,
1.1060637378837714
],
[
4.345406250000003,
7.431873159640869,
2.078666710206246
],
[
9.484478984465456e-16,
2.4772910532136234,
4.290793970698191
],
[
1.8968957968930907e-15,
4.954582106427247,
1.2139637789284136e-7
],
[
2.8969375000000017,
4.954582106427247,
1.2139637789284136e-7
],
[
2.896937500000001,
2.4772910532136234,
4.290793970698191
],
[
0,
0,
0
],
[
2.8969375,
0,
1.7738626183524678e-16
],
[
1.4484687500000017,
4.552713474483879,
-2.628510202158772
],
[
1.448468750000001,
2.879159685156989,
1.6622836668360808
],
[
1.4484687500000029,
7.431873159640869,
0.9662268995118265
],
[
4.345406250000001,
2.879159685156989,
-1.6622835257466586
],
[
4.345406250000002,
4.552713474483879,
2.6285104252584874
],
[
4.345406250000003,
7.431873159640869,
-0.9662265353226939
]
] |
[
[
5.793875,
0,
3.5477252367049355e-16
],
[
2.8453436953396357e-15,
7.431873159640869,
-4.290793727905434
],
[
0,
0,
8.58158782
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.774842
| 0
| 0
| 193
| 193
|
[
"Ni",
"Sb",
"Zr"
] |
mp-10162
|
mp-10162
|
La3Si2
|
# generated using pymatgen
data_La3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93297700
_cell_length_b 7.93297700
_cell_length_c 4.43909500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Si2
_chemical_formula_sum 'La6 Si4'
_cell_volume 279.36167735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82407900 0.67592100 0.50000000 1
La La1 1 0.32407900 0.82407900 0.50000000 1
La La2 1 0.17592100 0.32407900 0.50000000 1
La La3 1 0.67592100 0.17592100 0.50000000 1
La La4 1 0.50000000 0.50000000 0.00000000 1
La La5 1 0.00000000 0.00000000 0.00000000 1
Si Si6 1 0.10935100 0.60935100 0.00000000 1
Si Si7 1 0.60935100 0.89064900 0.00000000 1
Si Si8 1 0.39064900 0.10935100 0.00000000 1
Si Si9 1 0.89064900 0.39064900 0.00000000 1
|
# generated using pymatgen
data_La3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93297700
_cell_length_b 7.93297700
_cell_length_c 4.43909500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Si2
_chemical_formula_sum 'La6 Si4'
_cell_volume 279.36167735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67592100 0.82407900 0.50000000 1.0
La La1 1 0.82407900 0.32407900 0.50000000 1.0
La La2 1 0.32407900 0.17592100 0.50000000 1.0
La La3 1 0.17592100 0.67592100 0.50000000 1.0
La La4 1 0.50000000 0.50000000 0.00000000 1.0
La La5 1 0.00000000 0.00000000 0.00000000 1.0
Si Si6 1 0.60935100 0.10935100 0.00000000 1.0
Si Si7 1 0.89064900 0.60935100 0.00000000 1.0
Si Si8 1 0.10935100 0.39064900 0.00000000 1.0
Si Si9 1 0.39064900 0.89064900 0.00000000 1.0
|
[
[
2.2195474999999996,
6.537399753182999,
5.362065746817
],
[
2.2195475,
2.5709112531829996,
6.537399753182999
],
[
2.2195475,
1.3955772468169998,
2.570911253183
],
[
2.2195474999999996,
5.362065746816999,
1.3955772468170002
],
[
-2.428773722689892e-16,
3.9664884999999996,
3.9664885
],
[
0,
0,
0
],
[
-5.311776706997242e-17,
0.867478967927,
4.833967467926999
],
[
-2.959951393389616e-16,
4.833967467926999,
7.065498032073
],
[
-1.8975960519901683e-16,
3.0990095320730005,
0.8674789679270001
],
[
-4.32636977468006e-16,
7.065498032072999,
3.099009532073001
]
] |
[
[
4.439095,
0,
2.71816174143051e-16
],
[
-4.857547445379787e-16,
7.932977,
4.857547445379787e-16
],
[
0,
0,
7.932977
]
] |
[
57,
57,
57,
57,
57,
57,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.601033
| 0
| 0.005175
| 127
| 127
|
[
"La",
"Si"
] |
mp-570784
|
mp-570784
|
Hf2Al3C4
|
# generated using pymatgen
data_Hf2Al3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33529818
_cell_length_b 3.33529818
_cell_length_c 22.16093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Al3C4
_chemical_formula_sum 'Hf4 Al6 C8'
_cell_volume 213.49516684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05765200 1
Hf Hf1 1 0.33333300 0.66666700 0.94234800 1
Hf Hf2 1 0.33333300 0.66666700 0.55765200 1
Hf Hf3 1 0.66666700 0.33333300 0.44234800 1
Al Al4 1 0.00000000 0.00000000 0.15847200 1
Al Al5 1 0.00000000 0.00000000 0.34152700 1
Al Al6 1 0.00000000 0.00000000 0.84152700 1
Al Al7 1 0.00000000 0.00000000 0.65847300 1
Al Al8 1 0.66666700 0.33333300 0.75000000 1
Al Al9 1 0.33333300 0.66666700 0.25000000 1
C C10 1 0.66666700 0.33333300 0.62675600 1
C C11 1 0.33333300 0.66666700 0.37324400 1
C C12 1 0.00000000 0.00000000 0.25000000 1
C C13 1 0.33333300 0.66666700 0.12675600 1
C C14 1 0.00000000 0.00000000 0.00000000 1
C C15 1 0.66666700 0.33333300 0.87324400 1
C C16 1 0.00000000 0.00000000 0.50000000 1
C C17 1 0.00000000 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Hf2Al3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33529818
_cell_length_b 3.33529818
_cell_length_c 22.16093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Al3C4
_chemical_formula_sum 'Hf4 Al6 C8'
_cell_volume 213.49517489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05765200 1.0
Hf Hf1 1 0.33333333 0.66666667 0.94234800 1.0
Hf Hf2 1 0.33333333 0.66666667 0.55765200 1.0
Hf Hf3 1 0.66666667 0.33333333 0.44234800 1.0
Al Al4 1 0.00000000 0.00000000 0.15847200 1.0
Al Al5 1 0.00000000 0.00000000 0.34152800 1.0
Al Al6 1 0.00000000 0.00000000 0.84152800 1.0
Al Al7 1 0.00000000 0.00000000 0.65847200 1.0
Al Al8 1 0.66666667 0.33333333 0.75000000 1.0
Al Al9 1 0.33333333 0.66666667 0.25000000 1.0
C C10 1 0.66666667 0.33333333 0.62675600 1.0
C C11 1 0.33333333 0.66666667 0.37324400 1.0
C C12 1 0.00000000 0.00000000 0.25000000 1.0
C C13 1 0.33333333 0.66666667 0.12675600 1.0
C C14 1 0.00000000 0.00000000 0.00000000 1.0
C C15 1 0.66666667 0.33333333 0.87324400 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
1.7262865194497976e-16,
1.9256353358135903,
20.883313717728
],
[
1.6676490022813546,
0.962817667906795,
1.277622282272004
],
[
1.6676490022813546,
0.962817667906795,
9.802845717728
],
[
1.7262865194497976e-16,
1.9256353358135903,
12.358090282272
],
[
0,
0,
18.649048150208
],
[
0,
0,
14.592378010728
],
[
0,
0,
3.5119100107279992
],
[
0,
0,
7.5685579892720005
],
[
1.7262865194497976e-16,
1.9256353358135903,
5.540233999999998
],
[
1.6676490022813546,
0.962817667906795,
16.620702
],
[
1.7262865194497976e-16,
1.9256353358135903,
8.271436396384
],
[
1.6676490022813546,
0.962817667906795,
13.889499603616
],
[
0,
0,
16.620702
],
[
1.6676490022813546,
0.962817667906795,
19.351904396384
],
[
0,
0,
0
],
[
1.7262865194497976e-16,
1.9256353358135903,
2.809031603616
],
[
0,
0,
11.080468
],
[
0,
0,
5.540233999999997
]
] |
[
[
3.3352980045627083,
0,
9.448130290048856e-16
],
[
-1.6676490022813544,
2.888453003720385,
2.0422811201694964e-16
],
[
0,
0,
22.160936
]
] |
[
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.493379
| 0
| 0
| 194
| 194
|
[
"Hf",
"Al",
"C"
] |
mp-1219977
|
mp-1219977
|
PrCuGe
|
# generated using pymatgen
data_PrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23897608
_cell_length_b 4.23897608
_cell_length_c 4.15710900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe
_chemical_formula_sum 'Pr1 Cu1 Ge1'
_cell_volume 64.69101580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23897608
_cell_length_b 4.23897608
_cell_length_c 4.15710900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe
_chemical_formula_sum 'Pr1 Cu1 Ge1'
_cell_volume 64.69101651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
4.157109000000001,
2.4473739483233845,
5.6383448128213346e-8
],
[
2.0785545,
1.2236869741616923,
2.1194880681917243
],
[
2.0785545,
0,
1.2727475576391636e-16
]
] |
[
[
4.157109,
0,
2.545495115278327e-16
],
[
1.4054908939680257e-15,
3.6710609224850765,
-2.1194879554248276
],
[
0,
0,
4.23897608
]
] |
[
59,
29,
32
] |
[
1,
1,
1
] | -0.611664
| 0
| 0
| 187
| 187
|
[
"Cu",
"Ge",
"Pr"
] |
mp-979962
|
mp-979962
|
AcYbCd2
|
# generated using pymatgen
data_AcYbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60883180
_cell_length_b 5.60883180
_cell_length_c 5.60883180
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbCd2
_chemical_formula_sum 'Ac1 Yb1 Cd2'
_cell_volume 124.76772356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_AcYbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93208600
_cell_length_b 7.93208600
_cell_length_c 7.93208600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbCd2
_chemical_formula_sum 'Ac4 Yb4 Cd8'
_cell_volume 499.07089435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.2382605495693326,
2.289795993849352,
5.608831799999999
],
[
0,
0,
0
],
[
1.619130274784666,
1.1448979969246755,
2.8044159
],
[
4.857390824353999,
3.434693990774028,
8.4132477
]
] |
[
[
4.857390824354,
0,
2.8044158999999995
],
[
1.6191302747846656,
4.579591987698704,
2.8044158999999995
],
[
0,
0,
5.6088318
]
] |
[
89,
70,
48,
48
] |
[
1,
1,
1
] | -0.363422
| 0
| 0
| 225
| 225
|
[
"Ac",
"Yb",
"Cd"
] |
mp-27934
|
mp-27934
|
CdBr2
|
# generated using pymatgen
data_CdBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07383783
_cell_length_b 4.07383783
_cell_length_c 14.25503700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999720
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBr2
_chemical_formula_sum 'Cd2 Br4'
_cell_volume 204.88325531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666700 0.33333300 0.87496800 1
Cd Cd1 1 0.33333300 0.66666700 0.37496800 1
Br Br2 1 0.00000000 0.00000000 0.76500400 1
Br Br3 1 0.00000000 0.00000000 0.26500400 1
Br Br4 1 0.33333300 0.66666700 0.98502800 1
Br Br5 1 0.66666700 0.33333300 0.48502800 1
|
# generated using pymatgen
data_CdBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07383783
_cell_length_b 4.07383783
_cell_length_c 14.25503700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBr2
_chemical_formula_sum 'Cd2 Br4'
_cell_volume 204.88324977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666667 0.33333333 0.87496800 1.0
Cd Cd1 1 0.33333333 0.66666667 0.37496800 1.0
Br Br2 1 0.00000000 0.00000000 0.76500400 1.0
Br Br3 1 0.00000000 0.00000000 0.26500400 1.0
Br Br4 1 0.33333333 0.66666667 0.98502800 1.0
Br Br5 1 0.66666667 0.33333333 0.48502800 1.0
|
[
[
6.634012597627228e-16,
2.352031334604503,
1.782335786184001
],
[
2.0369190012064515,
1.1760156673022515,
8.909854286184002
],
[
0,
0,
3.3498766748520015
],
[
0,
0,
10.477395174852
],
[
2.0369190012064515,
1.1760156673022515,
0.21342641396400064
],
[
6.634012597627228e-16,
2.352031334604503,
7.340944913964
]
] |
[
[
4.073838002412904,
0,
1.1540243832693425e-15
],
[
-2.0369190012064515,
3.528047001906754,
2.4945062293774506e-16
],
[
0,
0,
14.255037
]
] |
[
48,
48,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.238541
| 2.9397
| 0
| 186
| 186
|
[
"Cd",
"Br"
] |
mp-675010
|
mp-675010
|
CsHgCl3
|
# generated using pymatgen
data_CsHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43033600
_cell_length_b 6.43033600
_cell_length_c 8.83519200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHgCl3
_chemical_formula_sum 'Cs2 Hg2 Cl6'
_cell_volume 365.32830723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1
Hg Hg2 1 0.00000000 0.50000000 0.38005200 1
Hg Hg3 1 0.50000000 0.00000000 0.61994800 1
Cl Cl4 1 0.00000000 0.50000000 0.06029200 1
Cl Cl5 1 0.26280400 0.76280400 0.37473500 1
Cl Cl6 1 0.23719600 0.26280400 0.62526500 1
Cl Cl7 1 0.76280400 0.73719600 0.62526500 1
Cl Cl8 1 0.73719600 0.23719600 0.37473500 1
Cl Cl9 1 0.50000000 0.00000000 0.93970800 1
|
# generated using pymatgen
data_CsHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43033600
_cell_length_b 6.43033600
_cell_length_c 8.83519200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHgCl3
_chemical_formula_sum 'Cs2 Hg2 Cl6'
_cell_volume 365.32830723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg2 1 0.00000000 0.50000000 0.38005200 1.0
Hg Hg3 1 0.50000000 0.00000000 0.61994800 1.0
Cl Cl4 1 0.00000000 0.50000000 0.06029200 1.0
Cl Cl5 1 0.26280400 0.76280400 0.37473500 1.0
Cl Cl6 1 0.23719600 0.26280400 0.62526500 1.0
Cl Cl7 1 0.76280400 0.73719600 0.62526500 1.0
Cl Cl8 1 0.73719600 0.23719600 0.37473500 1.0
Cl Cl9 1 0.50000000 0.00000000 0.93970800 1.0
|
[
[
0,
0,
0
],
[
3.215168,
3.215168,
3.937445199920997e-16
],
[
-1.9687225999604985e-16,
3.215168,
3.357832389984
],
[
3.215168,
0,
5.477359610016
],
[
-1.9687225999604985e-16,
3.215168,
0.5326913960640002
],
[
1.6899180221439996,
4.905086022144,
3.31085567412
],
[
1.5252499778559998,
1.6899180221439998,
5.524336325879999
],
[
4.905086022144,
4.740417977856,
5.524336325879999
],
[
4.740417977856,
1.5252499778559998,
3.31085567412
],
[
3.215168,
0,
8.302500603936
]
] |
[
[
6.430336,
0,
3.937445199920997e-16
],
[
-3.937445199920997e-16,
6.430336,
3.937445199920997e-16
],
[
0,
0,
8.835192
]
] |
[
55,
55,
80,
80,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.477413
| 2.0746
| 0.079328
| 113
| 113
|
[
"Cl",
"Cs",
"Hg"
] |
mp-1095035
|
mp-1095035
|
Eu2InPt2
|
# generated using pymatgen
data_Eu2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90638868
_cell_length_b 5.90638868
_cell_length_c 8.40391048
_cell_angle_alpha 77.72207193
_cell_angle_beta 77.72207193
_cell_angle_gamma 59.70485459
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2InPt2
_chemical_formula_sum 'Eu4 In2 Pt4'
_cell_volume 245.41078520
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79138300 0.50432600 0.35221300 1
Eu Eu1 1 0.49567400 0.20861700 0.14778700 1
Eu Eu2 1 0.20861700 0.49567400 0.64778700 1
Eu Eu3 1 0.50432600 0.79138300 0.85221300 1
In In4 1 0.14605000 0.85395000 0.25000000 1
In In5 1 0.85395000 0.14605000 0.75000000 1
Pt Pt6 1 0.00041500 0.72600000 0.00261000 1
Pt Pt7 1 0.27400000 0.99958500 0.49739000 1
Pt Pt8 1 0.99958500 0.27400000 0.99739000 1
Pt Pt9 1 0.72600000 0.00041500 0.50261000 1
|
# generated using pymatgen
data_Eu2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24534400
_cell_length_b 5.88002000
_cell_length_c 8.40391048
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.19293716
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2InPt2
_chemical_formula_sum 'Eu8 In4 Pt8'
_cell_volume 490.82157066
_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 0.64785450 0.85647150 0.64778700 1.0
Eu Eu1 1 0.85214550 0.35647150 0.85221300 1.0
Eu Eu2 1 0.85214550 0.64352850 0.35221300 1.0
Eu Eu3 1 0.64785450 0.14352850 0.14778700 1.0
Eu Eu4 1 0.14785450 0.35647150 0.64778700 1.0
Eu Eu5 1 0.35214550 0.85647150 0.85221300 1.0
Eu Eu6 1 0.35214550 0.14352850 0.35221300 1.0
Eu Eu7 1 0.14785450 0.64352850 0.14778700 1.0
In In8 1 0.00000000 0.85395000 0.75000000 1.0
In In9 1 0.00000000 0.14605000 0.25000000 1.0
In In10 1 0.50000000 0.35395000 0.75000000 1.0
In In11 1 0.50000000 0.64605000 0.25000000 1.0
Pt Pt12 1 0.86320750 0.86279250 0.99739000 1.0
Pt Pt13 1 0.63679250 0.36279250 0.50261000 1.0
Pt Pt14 1 0.63679250 0.63720750 0.00261000 1.0
Pt Pt15 1 0.86320750 0.13720750 0.49739000 1.0
Pt Pt16 1 0.36320750 0.36279250 0.99739000 1.0
Pt Pt17 1 0.13679250 0.86279250 0.50261000 1.0
Pt Pt18 1 0.13679250 0.13720750 0.00261000 1.0
Pt Pt19 1 0.36320750 0.63720750 0.49739000 1.0
|
[
[
-0.8439504508063129,
3.4977242087980103,
2.0753649884352696
],
[
2.09605955001691,
1.4685812087041448,
0.8705731599691111
],
[
3.7839604516295338,
1.4685812087041448,
5.072528399969111
],
[
0.8439504508063098,
3.4977242087980103,
6.2773202284352685
],
[
5.021243080405981,
0,
2.1009776200000005
],
[
0.8587769212404636,
5.513706621831543e-16,
6.30293286
],
[
5.073237157270539,
1.3587066676473274,
-0.3216932296513874
],
[
2.1332271564473158,
3.607598749854828,
3.267631378055768
],
[
-2.133227156447319,
3.607598749854828,
7.469586618055768
],
[
0.806782844375904,
1.358706667647327,
3.8802620103486127
]
] |
[
[
5.880020001646444,
0,
3.600473836969366e-16
],
[
-2.940010000823224,
4.966305417502155,
-1.25601709159562
],
[
0,
0,
8.40391048
]
] |
[
63,
63,
63,
63,
49,
49,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.880423
| 0
| 0
| 15
| 15
|
[
"Eu",
"In",
"Pt"
] |
mp-1215285
|
mp-1215285
|
ZrCrCuSe4
|
# generated using pymatgen
data_ZrCrCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60437910
_cell_length_b 7.60437910
_cell_length_c 7.60437910
_cell_angle_alpha 120.61806803
_cell_angle_beta 119.26149908
_cell_angle_gamma 90.10833714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuSe4
_chemical_formula_sum 'Zr2 Cr2 Cu2 Se8'
_cell_volume 311.16778582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.00000000 1
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.62640900 0.87640900 0.75000000 1
Cu Cu5 1 0.37359100 0.12359100 0.25000000 1
Se Se6 1 0.24138500 0.74053600 0.50084900 1
Se Se7 1 0.73968800 0.74053600 0.99915100 1
Se Se8 1 0.74865800 0.72908300 0.48042400 1
Se Se9 1 0.74865800 0.26823400 0.01957600 1
Se Se10 1 0.75861500 0.25946400 0.49915100 1
Se Se11 1 0.26031200 0.25946400 0.00084900 1
Se Se12 1 0.25134200 0.27091700 0.51957600 1
Se Se13 1 0.25134200 0.73176600 0.98042400 1
|
# generated using pymatgen
data_ZrCrCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53322800
_cell_length_b 7.68910400
_cell_length_c 10.74404400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuSe4
_chemical_formula_sum 'Zr4 Cr4 Cu4 Se16'
_cell_volume 622.33557199
_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 0.25000000 0.25000000 0.25000000 1.0
Zr Zr1 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr3 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.75000000 0.12359100 1.0
Cu Cu9 1 0.00000000 0.25000000 0.87640900 1.0
Cu Cu10 1 0.50000000 0.25000000 0.62359100 1.0
Cu Cu11 1 0.50000000 0.75000000 0.37640900 1.0
Se Se12 1 0.00000000 0.50084900 0.25946400 1.0
Se Se13 1 0.50000000 0.49915100 0.75946400 1.0
Se Se14 1 0.26957550 0.75000000 0.00134150 1.0
Se Se15 1 0.73042450 0.75000000 0.00134150 1.0
Se Se16 1 0.00000000 0.49915100 0.74053600 1.0
Se Se17 1 0.50000000 0.50084900 0.24053600 1.0
Se Se18 1 0.73042450 0.25000000 0.99865850 1.0
Se Se19 1 0.26957550 0.25000000 0.99865850 1.0
Se Se20 1 0.50000000 0.00084900 0.75946400 1.0
Se Se21 1 0.00000000 0.99915100 0.25946400 1.0
Se Se22 1 0.76957550 0.25000000 0.50134150 1.0
Se Se23 1 0.23042450 0.25000000 0.50134150 1.0
Se Se24 1 0.50000000 0.99915100 0.24053600 1.0
Se Se25 1 0.00000000 0.00084900 0.74053600 1.0
Se Se26 1 0.23042450 0.75000000 0.49865850 1.0
Se Se27 1 0.76957550 0.75000000 0.49865850 1.0
|
[
[
1.1082568982781107,
3.1264042296646486,
1.8584963315226581
],
[
4.3803507313647,
3.1264042296646486,
3.724181990054208
],
[
4.3803507313647,
3.1264042296646486,
7.526371540037028
],
[
3.2720938330865894,
5.45748236344794e-16,
1.86568565853155
],
[
7.671711472370515,
5.462397194793941,
9.358266334453637
],
[
1.088989990358885,
0.7904112645353569,
5.694476745620417
],
[
6.531450811758272,
4.754091558138037,
11.358088683191047
],
[
5.419436817241275,
1.6170700597094467,
5.703999710847677
],
[
3.4207313268666453,
4.697991360640933,
5.704909490049797
],
[
6.436609340961019,
4.697997613449393,
7.424508215768355
],
[
2.2292506509711294,
1.4987169011912609,
3.6946543968830077
],
[
3.341264645488126,
4.635738399619851,
9.348743369226378
],
[
5.339970135862755,
1.554817098688364,
9.347833590024257
],
[
2.3240921217683823,
1.5548108458799048,
7.628234864305699
]
] |
[
[
6.544187666173179,
0,
3.7313713170630995
],
[
2.2165137965562214,
6.252808459329297,
3.7169926630453163
],
[
0,
0,
7.604379099965639
]
] |
[
40,
40,
24,
24,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.051019
| 0
| 0.029773
| 74
| 74
|
[
"Cr",
"Cu",
"Se",
"Zr"
] |
mp-1206153
|
mp-1206153
|
Eu2ZrO4
|
# generated using pymatgen
data_Eu2ZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96102330
_cell_length_b 6.96102330
_cell_length_c 6.96102330
_cell_angle_alpha 145.15971465
_cell_angle_beta 145.15971465
_cell_angle_gamma 50.09657712
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZrO4
_chemical_formula_sum 'Eu2 Zr1 O4'
_cell_volume 109.55161023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35291100 0.35291100 0.00000000 1
Eu Eu1 1 0.64708900 0.64708900 0.00000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.16875400 0.16875400 0.00000000 1
O O4 1 0.83124600 0.83124600 0.00000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2ZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16793000
_cell_length_b 4.16793000
_cell_length_c 12.61269601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZrO4
_chemical_formula_sum 'Eu4 Zr2 O8'
_cell_volume 219.10322072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.64708900 1.0
Eu Eu1 1 0.50000000 0.50000000 0.85291100 1.0
Eu Eu2 1 0.50000000 0.50000000 0.14708900 1.0
Eu Eu3 1 0.00000000 0.00000000 0.35291100 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.83124600 1.0
O O7 1 0.50000000 0.50000000 0.66875400 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.50000000 0.50000000 0.33124600 1.0
O O11 1 0.00000000 0.00000000 0.16875400 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.2652764114566084,
1.396627426368099,
4.0325333604833835
],
[
2.319979960423578,
2.560821976932163,
0.4329314922899312
],
[
0,
0,
0
],
[
0.6050263537802689,
0.6678354166045323,
1.9282655817331078
],
[
2.9802300180999177,
3.2896139866957292,
2.5371992710402074
],
[
1.5968721341804613,
3.957449403300263,
5.08935446457526
],
[
3.781012423639819,
1.9787247016501315,
5.089354464584714
]
] |
[
[
3.9767684753994508,
0,
-1.2477792236038878
],
[
-0.391512103519264,
3.957449403300263,
-1.247779223622796
],
[
0,
0,
6.9610233
]
] |
[
63,
63,
40,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.418002
| 0.1134
| 0.073417
| 139
| 139
|
[
"Eu",
"O",
"Zr"
] |
mp-13010
|
mp-13010
|
YSn2
|
# generated using pymatgen
data_YSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50759767
_cell_length_b 8.50759767
_cell_length_c 4.37381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.74881833
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSn2
_chemical_formula_sum 'Y2 Sn4'
_cell_volume 159.48685292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.90105800 0.09894100 0.75000000 1
Y Y1 1 0.09894100 0.90105900 0.25000000 1
Sn Sn2 1 0.56337400 0.43662600 0.75000000 1
Sn Sn3 1 0.43662600 0.56337400 0.25000000 1
Sn Sn4 1 0.25110100 0.74889900 0.75000000 1
Sn Sn5 1 0.74889900 0.25110100 0.25000000 1
|
# generated using pymatgen
data_YSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43987200
_cell_length_b 16.42572400
_cell_length_c 4.37381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSn2
_chemical_formula_sum 'Y4 Sn8'
_cell_volume 318.97370597
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.59894100 0.25000000 1.0
Y Y1 1 0.00000000 0.90105900 0.75000000 1.0
Y Y2 1 0.00000000 0.09894100 0.25000000 1.0
Y Y3 1 0.50000000 0.40105900 0.75000000 1.0
Sn Sn4 1 0.50000000 0.93662550 0.25000000 1.0
Sn Sn5 1 0.00000000 0.56337450 0.75000000 1.0
Sn Sn6 1 0.00000000 0.74889850 0.25000000 1.0
Sn Sn7 1 0.50000000 0.75110150 0.75000000 1.0
Sn Sn8 1 0.00000000 0.43662550 0.25000000 1.0
Sn Sn9 1 0.50000000 0.06337450 0.75000000 1.0
Sn Sn10 1 0.50000000 0.24889850 0.25000000 1.0
Sn Sn11 1 0.00000000 0.25110150 0.75000000 1.0
|
[
[
1.0934525,
0.42407113894319415,
1.5688825518019605
],
[
3.2803575000000005,
3.8619910289363033,
5.780201334382095
],
[
1.0934525000000002,
1.8714043087082444,
6.923436232352526
],
[
3.2803575000000005,
2.414653573113371,
0.42564030475499154
],
[
1.0934525000000004,
3.2098244616383265,
3.3674497870286135
],
[
3.2803575,
1.0762334201832895,
3.981626750078905
]
] |
[
[
4.37381,
0,
2.6781862082893423e-16
],
[
6.892506757582408e-16,
4.286057881821615,
-1.1585211328924812
],
[
0,
0,
8.50759767
]
] |
[
39,
39,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.610099
| 0
| 0
| 63
| 63
|
[
"Y",
"Sn"
] |
mp-1008881
|
mp-1008881
|
MgNiH
|
# generated using pymatgen
data_MgNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08811700
_cell_length_b 3.08811700
_cell_length_c 3.25702400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiH
_chemical_formula_sum 'Mg1 Ni1 H1'
_cell_volume 31.06050061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_MgNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08811700
_cell_length_b 3.08811700
_cell_length_c 3.25702400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiH
_chemical_formula_sum 'Mg1 Ni1 H1'
_cell_volume 31.06050061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.5440585,
1.5440585,
1.6285120000000002
],
[
1.5440585,
1.5440585,
1.8909262997212634e-16
]
] |
[
[
3.088117,
0,
1.8909262997212634e-16
],
[
-1.8909262997212634e-16,
3.088117,
1.8909262997212634e-16
],
[
0,
0,
3.257024
]
] |
[
12,
28,
1
] |
[
1,
1,
1
] | -0.249049
| 0
| 0.03838
| 123
| 123
|
[
"Mg",
"Ni",
"H"
] |
mp-28077
|
mp-28077
|
PbBr2
|
# generated using pymatgen
data_PbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75394200
_cell_length_b 8.23671400
_cell_length_c 10.15750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbBr2
_chemical_formula_sum 'Pb4 Br8'
_cell_volume 397.73616423
_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
Pb Pb0 1 0.25000000 0.73162900 0.92813300 1
Pb Pb1 1 0.75000000 0.26837100 0.07186700 1
Pb Pb2 1 0.25000000 0.23162900 0.57186700 1
Pb Pb3 1 0.75000000 0.76837100 0.42813300 1
Br Br4 1 0.25000000 0.50671700 0.15330900 1
Br Br5 1 0.75000000 0.49328300 0.84669100 1
Br Br6 1 0.25000000 0.00671700 0.34669100 1
Br Br7 1 0.75000000 0.99328300 0.65330900 1
Br Br8 1 0.75000000 0.35934100 0.41271400 1
Br Br9 1 0.25000000 0.64065900 0.58728600 1
Br Br10 1 0.75000000 0.85934100 0.08728600 1
Br Br11 1 0.25000000 0.14065900 0.91271400 1
|
# generated using pymatgen
data_PbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75394200
_cell_length_b 8.23671400
_cell_length_c 10.15750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbBr2
_chemical_formula_sum 'Pb4 Br8'
_cell_volume 397.73616423
_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
Pb Pb0 1 0.25000000 0.23162900 0.42813300 1.0
Pb Pb1 1 0.75000000 0.76837100 0.57186700 1.0
Pb Pb2 1 0.25000000 0.73162900 0.07186700 1.0
Pb Pb3 1 0.75000000 0.26837100 0.92813300 1.0
Br Br4 1 0.25000000 0.00671700 0.65330900 1.0
Br Br5 1 0.75000000 0.99328300 0.34669100 1.0
Br Br6 1 0.25000000 0.50671700 0.84669100 1.0
Br Br7 1 0.75000000 0.49328300 0.15330900 1.0
Br Br8 1 0.75000000 0.85934100 0.91271400 1.0
Br Br9 1 0.25000000 0.14065900 0.08728600 1.0
Br Br10 1 0.75000000 0.35934100 0.58728600 1.0
Br Br11 1 0.25000000 0.64065900 0.41271400 1.0
|
[
[
1.1884854999999996,
6.026218827105999,
9.427519300697
],
[
3.5654565000000003,
2.210495172894,
0.7299896993030003
],
[
1.1884854999999999,
1.9078618271059997,
5.808744199303
],
[
3.5654565,
6.328852172894,
4.348764800697
],
[
1.1884854999999999,
4.173683007937999,
1.5572375472810003
],
[
3.5654565,
4.063030992062,
8.600271452719
],
[
1.1884855,
0.055326007937999994,
3.5215169527190002
],
[
3.5654565,
8.181387992062,
6.635992047281
],
[
3.5654565000000003,
2.959789045474,
4.1921461694260005
],
[
1.1884854999999999,
5.276924954526,
5.965362830574
],
[
3.5654565,
7.078146045473999,
0.8866083305740006
],
[
1.1884855,
1.158567954526,
9.270900669426
]
] |
[
[
4.753942,
0,
2.9109499268160835e-16
],
[
-5.043532717796096e-16,
8.236714,
5.043532717796096e-16
],
[
0,
0,
10.157509
]
] |
[
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.266206
| 3.0529
| 0.016289
| 62
| 62
|
[
"Pb",
"Br"
] |
mp-1223972
|
mp-1223972
|
HoAlCu4
|
# generated using pymatgen
data_HoAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15930371
_cell_length_b 5.15930371
_cell_length_c 4.00801500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999634
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlCu4
_chemical_formula_sum 'Ho1 Al1 Cu4'
_cell_volume 92.39366074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.00000000 1
Cu Cu3 1 0.66436100 0.83218100 0.50000000 1
Cu Cu4 1 0.16781900 0.83218100 0.50000000 1
Cu Cu5 1 0.16781900 0.33563900 0.50000000 1
|
# generated using pymatgen
data_HoAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15930371
_cell_length_b 5.15930371
_cell_length_c 4.00801500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlCu4
_chemical_formula_sum 'Ho1 Al1 Cu4'
_cell_volume 92.39365717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu3 1 0.66436100 0.83218050 0.50000000 1.0
Cu Cu4 1 0.16781950 0.83218050 0.50000000 1.0
Cu Cu5 1 0.16781950 0.33563900 0.50000000 1.0
|
[
[
4.008015000000001,
1.4893627478283362,
2.5796517598609237
],
[
0,
0,
0
],
[
4.008015000000001,
2.9787254956566707,
-1.9027815245064014e-7
],
[
2.0040075000000006,
1.4996646699550638,
0.000002483854701601156
],
[
2.0040075000000015,
3.7182581425515946,
1.2809078335184703
],
[
2.0040075000000015,
3.718258142551595,
-1.2809031492523493
]
] |
[
[
4.008015,
0,
2.45420137034229e-16
],
[
1.7106382793050185e-15,
4.468088243485005,
-2.579652140417229
],
[
0,
0,
5.15930371
]
] |
[
67,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.250995
| 0
| 0.043047
| 187
| 187
|
[
"Al",
"Cu",
"Ho"
] |
mp-973734
|
mp-973734
|
Lu2InHg
|
# generated using pymatgen
data_Lu2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20732526
_cell_length_b 5.20732526
_cell_length_c 5.20732526
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2InHg
_chemical_formula_sum 'Lu2 In1 Hg1'
_cell_volume 99.84564281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Lu2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36427001
_cell_length_b 7.36427001
_cell_length_c 7.36427001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2InHg
_chemical_formula_sum 'Lu8 In4 Hg4'
_cell_volume 399.38257227
_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 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.509675960928407,
3.188822452926437,
7.810987890000001
],
[
1.5032253203094692,
1.062940817642146,
2.6036626300000005
],
[
0,
0,
0
],
[
3.006450640618938,
2.125881635284291,
5.207325260000001
]
] |
[
[
4.509675960928407,
0,
2.6036626300000005
],
[
1.503225320309469,
4.251763270568582,
2.6036626300000005
],
[
0,
0,
5.20732526
]
] |
[
71,
71,
49,
80
] |
[
1,
1,
1
] | -0.416101
| 0
| 0.01231
| 225
| 225
|
[
"Lu",
"In",
"Hg"
] |
mp-1221363
|
mp-1221363
|
Mn5Sb4
|
# generated using pymatgen
data_Mn5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27569147
_cell_length_b 4.27733700
_cell_length_c 10.95754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.98726049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Sb4
_chemical_formula_sum 'Mn5 Sb4'
_cell_volume 173.52737490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000700 0.99999600 0.25008100 1
Mn Mn1 1 0.00002200 0.99998900 0.74860300 1
Mn Mn2 1 0.00000700 0.99999600 0.99991900 1
Mn Mn3 1 0.00002200 0.99998900 0.50139700 1
Mn Mn4 1 0.33346400 0.33326800 0.12500000 1
Sb Sb5 1 0.33291500 0.33354200 0.37720900 1
Sb Sb6 1 0.33291500 0.33354200 0.87279100 1
Sb Sb7 1 0.66669200 0.66665400 0.12500000 1
Sb Sb8 1 0.66735700 0.66632200 0.62500000 1
|
# generated using pymatgen
data_Mn5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27569122
_cell_length_b 4.27569122
_cell_length_c 10.95754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Sb4
_chemical_formula_sum 'Mn5 Sb4'
_cell_volume 173.48287159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.62508100 1.0
Mn Mn1 1 0.66666667 0.33333333 0.12360300 1.0
Mn Mn2 1 0.66666667 0.33333333 0.37491900 1.0
Mn Mn3 1 0.66666667 0.33333333 0.87639700 1.0
Mn Mn4 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb5 1 0.33333333 0.66666667 0.75220900 1.0
Sb Sb6 1 0.33333333 0.66666667 0.24779100 1.0
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.2756674592975425,
0.000011111421954828089,
8.217271938774001
],
[
4.275620439863639,
0.00004074188050131046,
2.754694191761999
],
[
4.2756674592975425,
0.000011111421954828089,
0.0008875612260002371
],
[
4.275620439863639,
0.00004074188050131046,
5.463465308238001
],
[
0.0006783210396167426,
2.4694468609491906,
9.587852750000001
],
[
0.002437315266162189,
2.4684283139366565,
6.824261030886
],
[
0.002437315266162189,
2.4684283139366565,
1.3938984691139993
],
[
2.13839410094321,
1.2346024394355306,
9.587852750000001
],
[
2.1361819997802844,
1.2358827221652258,
4.10907975
]
] |
[
[
4.2756909706603405,
0,
2.618105630681213e-16
],
[
-2.136199638491049,
3.7038073183065925,
2.618105936438571e-16
],
[
0,
0,
10.957546
]
] |
[
25,
25,
25,
25,
25,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.04689
| 0
| 0.065425
| 187
| 187
|
[
"Mn",
"Sb"
] |
mp-5696
|
mp-5696
|
La2Cu2O5
|
# generated using pymatgen
data_La2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92537400
_cell_length_b 5.48569700
_cell_length_c 10.54424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu2O5
_chemical_formula_sum 'La4 Cu4 O10'
_cell_volume 227.05364038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.19408300 0.86299700 1
La La1 1 0.50000000 0.80591700 0.13700300 1
La La2 1 0.50000000 0.69408300 0.63700300 1
La La3 1 0.50000000 0.30591700 0.36299700 1
Cu Cu4 1 0.00000000 0.20378500 0.60495700 1
Cu Cu5 1 0.00000000 0.79621500 0.39504300 1
Cu Cu6 1 0.00000000 0.70378500 0.89504300 1
Cu Cu7 1 0.00000000 0.29621500 0.10495700 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.00000000 0.41690300 0.79067900 1
O O11 1 0.00000000 0.58309700 0.20932100 1
O O12 1 0.00000000 0.91690300 0.70932100 1
O O13 1 0.00000000 0.08309700 0.29067900 1
O O14 1 0.50000000 0.21422200 0.60413800 1
O O15 1 0.50000000 0.78577800 0.39586200 1
O O16 1 0.50000000 0.28577800 0.10413800 1
O O17 1 0.50000000 0.71422200 0.89586200 1
|
# generated using pymatgen
data_La2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92537400
_cell_length_b 5.48569700
_cell_length_c 10.54424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu2O5
_chemical_formula_sum 'La4 Cu4 O10'
_cell_volume 227.05364038
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.19408300 0.86299700 1.0
La La1 1 0.50000000 0.80591700 0.13700300 1.0
La La2 1 0.50000000 0.69408300 0.63700300 1.0
La La3 1 0.50000000 0.30591700 0.36299700 1.0
Cu Cu4 1 0.00000000 0.20378500 0.60495700 1.0
Cu Cu5 1 0.00000000 0.79621500 0.39504300 1.0
Cu Cu6 1 0.00000000 0.70378500 0.89504300 1.0
Cu Cu7 1 0.00000000 0.29621500 0.10495700 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.00000000 0.41690300 0.79067900 1.0
O O11 1 0.00000000 0.58309700 0.20932100 1.0
O O12 1 0.00000000 0.91690300 0.70932100 1.0
O O13 1 0.00000000 0.08309700 0.29067900 1.0
O O14 1 0.50000000 0.21422200 0.60413800 1.0
O O15 1 0.50000000 0.78577800 0.39586200 1.0
O O16 1 0.50000000 0.28577800 0.10413800 1.0
O O17 1 0.50000000 0.71422200 0.89586200 1.0
|
[
[
1.962687,
1.0646805308510001,
9.099654391256
],
[
1.9626869999999998,
4.421016469149,
1.4445936087440006
],
[
1.9626869999999998,
3.807529030851,
6.716717608744
],
[
1.962687,
1.678167969149,
3.8275303912560004
],
[
-6.84518020321753e-17,
1.117902763145,
6.378816637336
],
[
-2.6745026157493663e-16,
4.3677942368550005,
4.165431362664
],
[
-2.3640283383573127e-16,
3.860751263145,
9.437555362664
],
[
-9.949922977138066e-17,
1.624945736855,
1.106692637336
],
[
-1.6795103180355596e-16,
2.7428485,
5.272124
],
[
0,
0,
0
],
[
-1.400385780239958e-16,
2.287003536391,
8.337115464392
],
[
-1.9586348558311613e-16,
3.198693463609,
2.2071325356080003
],
[
-3.0798960982755172e-16,
5.029852036391,
7.479256535608
],
[
-2.791245377956018e-17,
0.455844963609,
3.064991464392
],
[
1.962687,
1.175156982734,
6.370180898224
],
[
1.9626869999999998,
4.310540017266,
4.174067101776
],
[
1.962687,
1.567691517266,
1.0980568982240002
],
[
1.9626869999999998,
3.9180054827340003,
9.446191101776
]
] |
[
[
3.925374,
0,
2.4035983522781214e-16
],
[
-3.359020636071119e-16,
5.485697,
3.359020636071119e-16
],
[
0,
0,
10.544248
]
] |
[
57,
57,
57,
57,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.524494
| 0
| 0.051163
| 55
| 55
|
[
"Cu",
"La",
"O"
] |
mp-1213018
|
mp-1213018
|
DyFe6(Sn2Ge)2
|
# generated using pymatgen
data_DyFe6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28785632
_cell_length_b 5.28785632
_cell_length_c 8.68160300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000404
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe6(Sn2Ge)2
_chemical_formula_sum 'Dy1 Fe6 Sn4 Ge2'
_cell_volume 210.22764672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.50000000 0.76756900 1
Fe Fe2 1 0.50000000 0.50000000 0.23243100 1
Fe Fe3 1 0.00000000 0.50000000 0.76756900 1
Fe Fe4 1 0.00000000 0.50000000 0.23243100 1
Fe Fe5 1 0.50000000 0.00000000 0.76756900 1
Fe Fe6 1 0.50000000 0.00000000 0.23243100 1
Sn Sn7 1 0.66666700 0.33333300 0.50000000 1
Sn Sn8 1 0.33333300 0.66666700 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.66285500 1
Sn Sn10 1 0.00000000 0.00000000 0.33714500 1
Ge Ge11 1 0.66666700 0.33333300 0.00000000 1
Ge Ge12 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_DyFe6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28785632
_cell_length_b 5.28785632
_cell_length_c 8.68160300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe6(Sn2Ge)2
_chemical_formula_sum 'Dy1 Fe6 Sn4 Ge2'
_cell_volume 210.22765506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.50000000 0.76756900 1.0
Fe Fe2 1 0.50000000 0.50000000 0.23243100 1.0
Fe Fe3 1 0.00000000 0.50000000 0.76756900 1.0
Fe Fe4 1 0.00000000 0.50000000 0.23243100 1.0
Fe Fe5 1 0.50000000 0.00000000 0.76756900 1.0
Fe Fe6 1 0.50000000 0.00000000 0.23243100 1.0
Sn Sn7 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.66285500 1.0
Sn Sn10 1 0.00000000 0.00000000 0.33714500 1.0
Ge Ge11 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge12 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.3322676295501878e-15,
4.579417997895501,
2.017873666893002
],
[
-1.3322676295501878e-15,
4.579417997895501,
6.6637293331070016
],
[
-1.3219639992748207,
2.2897089989477504,
2.0178736668930006
],
[
-1.3219639992748207,
2.2897089989477504,
6.6637293331070016
],
[
1.3219639992748193,
2.2897089989477504,
2.0178736668930015
],
[
1.3219639992748193,
2.2897089989477504,
6.663729333107002
],
[
-1.2344226382354905e-15,
3.0529453319303337,
4.340801500000001
],
[
2.64392799854964,
1.5264726659651668,
4.340801500000001
],
[
0,
0,
2.9269590434350006
],
[
0,
0,
5.754643956565
],
[
-1.2344226382354905e-15,
3.0529453319303337,
8.681603
],
[
2.64392799854964,
1.5264726659651668,
8.681603000000003
]
] |
[
[
5.28785599709928,
0,
1.4979276918363557e-15
],
[
-2.6439279985496413,
4.579417997895501,
3.2378781583195512e-16
],
[
0,
0,
8.681603
]
] |
[
66,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
32,
32
] |
[
1,
1,
1
] | -0.187073
| 0
| 0.018218
| 191
| 191
|
[
"Dy",
"Fe",
"Ge",
"Sn"
] |
mp-12732
|
mp-12732
|
Dy3(CuSi)4
|
# generated using pymatgen
data_Dy3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87347206
_cell_length_b 7.87347206
_cell_length_c 7.87347206
_cell_angle_alpha 149.49536754
_cell_angle_beta 130.90583485
_cell_angle_gamma 58.90852587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CuSi)4
_chemical_formula_sum 'Dy3 Cu4 Si4'
_cell_volume 185.79434431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87024400 0.37024400 0.50000000 1
Dy Dy1 1 0.12975600 0.62975600 0.50000000 1
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.52168800 0.83150300 0.69018600 1
Cu Cu4 1 0.85868300 0.16849700 0.69018600 1
Cu Cu5 1 0.14131700 0.83150300 0.30981400 1
Cu Cu6 1 0.47831200 0.16849700 0.30981400 1
Si Si7 1 0.81566800 0.00000000 0.81566800 1
Si Si8 1 0.18433200 0.00000000 0.18433200 1
Si Si9 1 0.28380400 0.28380400 0.00000000 1
Si Si10 1 0.71619600 0.71619600 0.00000000 1
|
# generated using pymatgen
data_Dy3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14255200
_cell_length_b 6.54192400
_cell_length_c 13.71162800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CuSi)4
_chemical_formula_sum 'Dy6 Cu8 Si8'
_cell_volume 371.58868867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.12975600 1.0
Dy Dy1 1 0.00000000 0.50000000 0.37024400 1.0
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy3 1 0.00000000 0.50000000 0.62975600 1.0
Dy Dy4 1 0.50000000 0.00000000 0.87024400 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.69018550 0.16849750 1.0
Cu Cu7 1 0.50000000 0.19018550 0.33150250 1.0
Cu Cu8 1 0.00000000 0.30981450 0.16849750 1.0
Cu Cu9 1 0.50000000 0.80981450 0.33150250 1.0
Cu Cu10 1 0.50000000 0.19018550 0.66849750 1.0
Cu Cu11 1 0.00000000 0.69018550 0.83150250 1.0
Cu Cu12 1 0.50000000 0.80981450 0.66849750 1.0
Cu Cu13 1 0.00000000 0.30981450 0.83150250 1.0
Si Si14 1 0.00000000 0.81566800 0.00000000 1.0
Si Si15 1 0.00000000 0.18433200 0.00000000 1.0
Si Si16 1 0.50000000 0.50000000 0.21619600 1.0
Si Si17 1 0.00000000 0.00000000 0.28380400 1.0
Si Si18 1 0.50000000 0.31566800 0.50000000 1.0
Si Si19 1 0.50000000 0.68433200 0.50000000 1.0
Si Si20 1 0.00000000 0.00000000 0.71619600 1.0
Si Si21 1 0.50000000 0.50000000 0.78380400 1.0
|
[
[
2.420748155571354,
0.766123665007251,
1.0043151054508077
],
[
0.8348188517382157,
5.138217290380177,
3.0615923729668637
],
[
1.6277835036547854,
2.952170477693714,
-1.9037822907911641
],
[
0.31896248315300557,
2.824117131053271,
1.1697466233326352
],
[
3.218490285466505,
0.8343837507924847,
3.929933297383404
],
[
0.037076721843064965,
5.069957204594943,
0.13597418103426837
],
[
2.9366045241565635,
3.080223824334156,
2.8961608550850344
],
[
3.860034580354713,
1.0883589769884756,
6.282715718861248
],
[
3.3921700328966438,
4.815981978398953,
4.566881767684194
],
[
2.3316240683670846,
4.228665374884655,
0.6774638078965829
],
[
0.9239429389424854,
1.6756755805027728,
3.3884436705210867
]
] |
[
[
3.996637605941787,
0,
-1.0897820518722294
],
[
-0.7410705986322175,
5.904340955387428,
-2.7177825297100986
],
[
0,
0,
7.87347206
]
] |
[
66,
66,
66,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.611055
| 0
| 0
| 71
| 71
|
[
"Cu",
"Dy",
"Si"
] |
mp-1219258
|
mp-1219258
|
Si3Mo3W2
|
# generated using pymatgen
data_Si3Mo3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92780200
_cell_length_b 7.29171703
_cell_length_c 7.29171703
_cell_angle_alpha 96.75468427
_cell_angle_beta 109.74923119
_cell_angle_gamma 70.25076881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3Mo3W2
_chemical_formula_sum 'Si6 Mo6 W4'
_cell_volume 232.08949094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 0.00000000 1
Si Si1 1 0.75000000 0.00000000 0.00000000 1
Si Si2 1 0.33185300 0.50194200 0.16564900 1
Si Si3 1 0.66814700 0.49805800 0.83435100 1
Si Si4 1 0.83185300 0.83435100 0.49805800 1
Si Si5 1 0.16814700 0.16564900 0.50194200 1
Mo Mo6 1 0.72441000 0.69767700 0.14649800 1
Mo Mo7 1 0.27559000 0.30232300 0.85350200 1
Mo Mo8 1 0.77559000 0.14649800 0.69767700 1
Mo Mo9 1 0.22441000 0.85350200 0.30232300 1
Mo Mo10 1 0.25000000 0.50000000 0.50000000 1
Mo Mo11 1 0.75000000 0.50000000 0.50000000 1
W W12 1 0.42403600 0.85061100 0.69868300 1
W W13 1 0.57596400 0.14938900 0.30131700 1
W W14 1 0.92403600 0.30131700 0.14938900 1
W W15 1 0.07596400 0.69868300 0.85061100 1
|
# generated using pymatgen
data_Si3Mo3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92780200
_cell_length_b 9.68663600
_cell_length_c 9.72432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3Mo3W2
_chemical_formula_sum 'Si12 Mo12 W8'
_cell_volume 464.17898178
_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 0.25000000 0.00000000 0.00000000 1.0
Si Si1 1 0.75000000 0.00000000 0.00000000 1.0
Si Si2 1 0.50000000 0.66620450 0.16814650 1.0
Si Si3 1 0.50000000 0.33379550 0.83185350 1.0
Si Si4 1 0.00000000 0.33379550 0.16814650 1.0
Si Si5 1 0.00000000 0.66620450 0.83185350 1.0
Si Si6 1 0.75000000 0.50000000 0.50000000 1.0
Si Si7 1 0.25000000 0.50000000 0.50000000 1.0
Si Si8 1 0.00000000 0.16620450 0.66814650 1.0
Si Si9 1 0.00000000 0.83379550 0.33185350 1.0
Si Si10 1 0.50000000 0.83379550 0.66814650 1.0
Si Si11 1 0.50000000 0.16620450 0.33185350 1.0
Mo Mo12 1 0.00000000 0.57791250 0.27558950 1.0
Mo Mo13 1 0.00000000 0.42208750 0.72441050 1.0
Mo Mo14 1 0.50000000 0.57791250 0.72441050 1.0
Mo Mo15 1 0.50000000 0.42208750 0.27558950 1.0
Mo Mo16 1 0.25000000 0.50000000 0.00000000 1.0
Mo Mo17 1 0.75000000 0.50000000 0.00000000 1.0
Mo Mo18 1 0.50000000 0.07791250 0.77558950 1.0
Mo Mo19 1 0.50000000 0.92208750 0.22441050 1.0
Mo Mo20 1 0.00000000 0.07791250 0.22441050 1.0
Mo Mo21 1 0.00000000 0.92208750 0.77558950 1.0
Mo Mo22 1 0.75000000 0.00000000 0.50000000 1.0
Mo Mo23 1 0.25000000 0.00000000 0.50000000 1.0
W W24 1 0.50000000 0.22535300 0.07596400 1.0
W W25 1 0.50000000 0.77464700 0.92403600 1.0
W W26 1 0.00000000 0.77464700 0.07596400 1.0
W W27 1 0.00000000 0.22535300 0.92403600 1.0
W W28 1 0.00000000 0.72535300 0.57596400 1.0
W W29 1 0.00000000 0.27464700 0.42403600 1.0
W W30 1 0.50000000 0.27464700 0.57596400 1.0
W W31 1 0.50000000 0.72535300 0.42403600 1.0
|
[
[
1.159487848504861,
0,
7.707998140999423
],
[
3.478463545514583,
0,
1.2488433338807412
],
[
1.939356849856871,
3.44471275509115,
1.8899256079822615
],
[
5.026574223817321,
3.4180577544321618,
7.874398863823374
],
[
3.4904771592663386,
5.725959437391284,
4.861232460525961
],
[
3.4754539144078533,
1.136811072132027,
4.903092011279677
],
[
4.30450564498305,
4.787997140772696,
2.593879674623402
],
[
2.6614254286911416,
2.0747733687506162,
7.170444797182234
],
[
0.7024010740722983,
1.005382154104146,
5.335292747114538
],
[
6.263529999601894,
5.857388355419165,
4.429031724691098
],
[
4.642453385341957,
3.4313852547616555,
5.2984433471963985
],
[
2.323477688332235,
3.4313852547616555,
4.465881124609238
],
[
5.34435708079699,
5.837548085876133,
6.989255660644271
],
[
1.6215739928772015,
1.0252224236471779,
2.7750688111613666
],
[
4.29423498665751,
2.0678694216180356,
2.622494325616272
],
[
2.671696087016682,
4.794901087905276,
7.141830146189364
]
] |
[
[
4.637951394019444,
0,
1.6651244451743217
],
[
2.327979679654747,
6.862770509523312,
0.8074829969254724
],
[
0,
0,
7.2917170297058425
]
] |
[
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.28509
| 0
| 0.035347
| 72
| 72
|
[
"Mo",
"Si",
"W"
] |
mp-1187355
|
mp-1187355
|
TbMgTl2
|
# generated using pymatgen
data_TbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29170289
_cell_length_b 5.29170289
_cell_length_c 5.29170289
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgTl2
_chemical_formula_sum 'Tb1 Mg1 Tl2'
_cell_volume 104.77830279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48359800
_cell_length_b 7.48359800
_cell_length_c 7.48359800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgTl2
_chemical_formula_sum 'Tb4 Mg4 Tl8'
_cell_volume 419.11321034
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
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
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.05516608801302,
2.160328658485183,
5.291702889999999
],
[
4.58274913201953,
3.240492987727775,
7.937554334999999
],
[
1.5275830440065115,
1.0801643292425906,
2.6458514450000004
]
] |
[
[
4.58274913201953,
0,
2.645851445
],
[
1.5275830440065092,
4.320657316970366,
2.645851445
],
[
0,
0,
5.291702889999999
]
] |
[
65,
12,
81,
81
] |
[
1,
1,
1
] | -0.216077
| 0
| 0.039551
| 225
| 225
|
[
"Mg",
"Tb",
"Tl"
] |
mp-510687
|
mp-510687
|
DyAgPb
|
# generated using pymatgen
data_DyAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82811677
_cell_length_b 4.82811677
_cell_length_c 7.51836400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001058
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgPb
_chemical_formula_sum 'Dy2 Ag2 Pb2'
_cell_volume 151.77822313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00230700 1
Dy Dy1 1 0.00000000 0.00000000 0.50230700 1
Ag Ag2 1 0.33333300 0.66666700 0.82219600 1
Ag Ag3 1 0.66666700 0.33333300 0.32219600 1
Pb Pb4 1 0.33333300 0.66666700 0.22699700 1
Pb Pb5 1 0.66666700 0.33333300 0.72699700 1
|
# generated using pymatgen
data_DyAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82811677
_cell_length_b 4.82811677
_cell_length_c 7.51836400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgPb
_chemical_formula_sum 'Dy2 Ag2 Pb2'
_cell_volume 151.77823918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00230700 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50230700 1.0
Ag Ag2 1 0.33333333 0.66666667 0.82219600 1.0
Ag Ag3 1 0.66666667 0.33333333 0.32219600 1.0
Pb Pb4 1 0.33333333 0.66666667 0.22699700 1.0
Pb Pb5 1 0.66666667 0.33333333 0.72699700 1.0
|
[
[
0,
0,
7.501019134252
],
[
0,
0,
3.7418371342520005
],
[
2.4140579989518756,
1.3937573327142119,
1.3367951926560007
],
[
7.835171031273421e-16,
2.787514665428424,
5.095977192656001
],
[
2.4140579989518756,
1.3937573327142119,
5.811717927092001
],
[
7.835171031273421e-16,
2.787514665428424,
2.0525359270920007
]
] |
[
[
4.82811599790375,
0,
1.3676939494240095e-15
],
[
-2.4140579989518747,
4.181271998142636,
2.956368874145079e-16
],
[
0,
0,
7.518364
]
] |
[
66,
66,
47,
47,
82,
82
] |
[
1,
1,
1
] | -0.403188
| 0
| 0
| 186
| 186
|
[
"Ag",
"Dy",
"Pb"
] |
mp-20069
|
mp-20069
|
CoPb2WO6
|
# generated using pymatgen
data_CoPb2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72539040
_cell_length_b 8.03104890
_cell_length_c 5.77952592
_cell_angle_alpha 89.82161515
_cell_angle_beta 90.00331238
_cell_angle_gamma 90.00033494
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPb2WO6
_chemical_formula_sum 'Co2 Pb4 W2 O12'
_cell_volume 265.74645863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000300 0.00000300 0.50000600 1
Co Co1 1 0.99999700 0.50000400 0.00000400 1
Pb Pb2 1 0.49999300 0.25008400 0.99030900 1
Pb Pb3 1 0.99998700 0.75085100 0.49018700 1
Pb Pb4 1 0.99999800 0.24914900 0.50984700 1
Pb Pb5 1 0.50002400 0.74990900 0.00967800 1
W W6 1 0.99999600 0.99999600 0.99997500 1
W W7 1 0.50000300 0.50001600 0.49999500 1
O O8 1 0.49999200 0.73953900 0.55841400 1
O O9 1 0.00001500 0.23944100 0.05846200 1
O O10 1 0.99997000 0.76055600 0.94151500 1
O O11 1 0.50002000 0.26045700 0.44159000 1
O O12 1 0.75908500 0.03325800 0.76243900 1
O O13 1 0.25900700 0.53333700 0.26247300 1
O O14 1 0.25901400 0.46664200 0.73750100 1
O O15 1 0.75909800 0.96673700 0.23756600 1
O O16 1 0.74100700 0.46666400 0.73753000 1
O O17 1 0.24091100 0.96674800 0.23756900 1
O O18 1 0.24089400 0.03324500 0.76243300 1
O O19 1 0.74098600 0.53336400 0.26250800 1
|
# generated using pymatgen
data_CoPb2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87986060
_cell_length_b 5.72539040
_cell_length_c 5.77952592
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.62302820
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPb2WO6
_chemical_formula_sum 'Co2 Pb4 W2 O12'
_cell_volume 265.74645918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.50000000 0.50000000 1.0
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb2 1 0.24953600 0.00000000 0.75929300 1.0
Pb Pb3 1 0.25046400 0.50000000 0.24070700 1.0
Pb Pb4 1 0.74953600 0.50000000 0.75929300 1.0
Pb Pb5 1 0.75046400 0.00000000 0.24070700 1.0
W W6 1 0.50000000 0.50000000 0.00000000 1.0
W W7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.26051350 0.50000000 0.70208050 1.0
O O9 1 0.23948650 0.00000000 0.29791950 1.0
O O10 1 0.96670600 0.75904250 0.20425500 1.0
O O11 1 0.53329400 0.25904250 0.79574500 1.0
O O12 1 0.53329400 0.74095750 0.79574500 1.0
O O13 1 0.96670600 0.24095750 0.20425500 1.0
O O14 1 0.76051350 0.00000000 0.70208050 1.0
O O15 1 0.73948650 0.50000000 0.29791950 1.0
O O16 1 0.46670600 0.25904250 0.20425500 1.0
O O17 1 0.03329400 0.75904250 0.79574500 1.0
O O18 1 0.03329400 0.24095750 0.79574500 1.0
O O19 1 0.46670600 0.74095750 0.20425500 1.0
|
[
[
2.8625453639184513,
2.889783626534689,
8.022044451708187
],
[
5.725373222394889,
0.000023117991596377118,
4.015525723248523
],
[
2.8623243388105535,
5.723488784954464,
6.004809216840382
],
[
5.725152237369441,
2.833034736663479,
1.9921408641990084
],
[
5.725208649822787,
2.9466596653596793,
6.0209803984610835
],
[
2.8628293766712583,
0.055933980667437426,
2.0083356404289585
],
[
5.725033486291658,
5.7793534116471115,
-0.017927920652651433
],
[
2.8625453675926757,
2.889720052057799,
4.006415796006092
],
[
2.862462875160563,
3.227352539825006,
2.0817436805754124
],
[
0.0000663533554074556,
0.33788100617686784,
6.107034557708872
],
[
5.724904152973812,
5.441483964466042,
1.9060783542334845
],
[
2.862662207690902,
2.5521684772611795,
5.931376777482492
],
[
4.345803301530424,
4.406514598687779,
7.7502583819125475
],
[
1.482828519971164,
1.5169621520690542,
3.743079111925784
],
[
1.4827099286616658,
4.262385480080158,
4.270162281774741
],
[
4.346053049894729,
1.3730121978963052,
0.26288743213514093
],
[
4.242308013995121,
4.262553085519232,
4.270001208948523
],
[
1.3792301737385615,
1.3730295363900025,
0.2627816931449875
],
[
1.3789575268188403,
4.4064799217003845,
7.750345549907793
],
[
4.242346447834899,
1.5171644344955224,
3.742877775422708
]
] |
[
[
5.725390399902172,
0,
0.00003346952038796261
],
[
-0.00033402039942316325,
5.779497899094589,
-0.01799396408386255
],
[
0,
0,
8.0310489
]
] |
[
27,
27,
82,
82,
82,
82,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.754631
| 1.9432
| 0.028545
| 12
| 12
|
[
"Co",
"O",
"Pb",
"W"
] |
mp-864671
|
mp-864671
|
HfAlRh2
|
# generated using pymatgen
data_HfAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46215067
_cell_length_b 4.46215067
_cell_length_c 4.46215067
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlRh2
_chemical_formula_sum 'Hf1 Al1 Rh2'
_cell_volume 62.82285878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HfAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31043399
_cell_length_b 6.31043399
_cell_length_c 6.31043399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlRh2
_chemical_formula_sum 'Hf4 Al4 Rh8'
_cell_volume 251.29143451
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.5762238904891674,
1.821665382819681,
4.462150669999999
],
[
0,
0,
0
],
[
1.288111945244584,
0.91083269140984,
2.231075335
],
[
3.864335835733752,
2.7324980742295213,
6.693226005
]
] |
[
[
3.864335835733753,
0,
2.2310753350000003
],
[
1.2881119452445835,
3.643330765639362,
2.2310753350000003
],
[
0,
0,
4.462150669999999
]
] |
[
72,
13,
45,
45
] |
[
1,
1,
1
] | -1.020764
| 0
| 0
| 225
| 225
|
[
"Hf",
"Al",
"Rh"
] |
mp-1225351
|
mp-1225351
|
Dy4MnSe7
|
# generated using pymatgen
data_Dy4MnSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84640681
_cell_length_b 6.84640681
_cell_length_c 12.04010476
_cell_angle_alpha 75.74084588
_cell_angle_beta 75.74084588
_cell_angle_gamma 33.64662726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MnSe7
_chemical_formula_sum 'Dy4 Mn1 Se7'
_cell_volume 302.16442298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69334800 0.69334800 0.20372600 1
Dy Dy1 1 0.30620600 0.30620600 0.80182500 1
Dy Dy2 1 0.99949000 0.99949000 0.00602600 1
Dy Dy3 1 0.11405400 0.11405400 0.56656300 1
Mn Mn4 1 0.88412100 0.88412100 0.42264700 1
Se Se5 1 0.74474300 0.74474300 0.63973300 1
Se Se6 1 0.26897600 0.26897600 0.35239800 1
Se Se7 1 0.33766500 0.33766500 0.05039900 1
Se Se8 1 0.66055700 0.66055700 0.94954300 1
Se Se9 1 0.03350200 0.03350200 0.22604100 1
Se Se10 1 0.96382200 0.96382200 0.78454900 1
Se Se11 1 0.49351700 0.49351700 0.49654900 1
|
# generated using pymatgen
data_Dy4MnSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.10678600
_cell_length_b 3.96299200
_cell_length_c 12.04010476
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.91115995
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MnSe7
_chemical_formula_sum 'Dy8 Mn2 Se14'
_cell_volume 604.32884582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69334800 0.00000000 0.79627400 1.0
Dy Dy1 1 0.80620600 0.50000000 0.19817500 1.0
Dy Dy2 1 0.99949000 0.00000000 0.99397400 1.0
Dy Dy3 1 0.61405400 0.50000000 0.43343700 1.0
Dy Dy4 1 0.19334800 0.50000000 0.79627400 1.0
Dy Dy5 1 0.30620600 0.00000000 0.19817500 1.0
Dy Dy6 1 0.49949000 0.50000000 0.99397400 1.0
Dy Dy7 1 0.11405400 0.00000000 0.43343700 1.0
Mn Mn8 1 0.88412100 0.00000000 0.57735300 1.0
Mn Mn9 1 0.38412100 0.50000000 0.57735300 1.0
Se Se10 1 0.74474300 0.00000000 0.36026700 1.0
Se Se11 1 0.76897600 0.50000000 0.64760200 1.0
Se Se12 1 0.83766500 0.50000000 0.94960100 1.0
Se Se13 1 0.66055700 0.00000000 0.05045700 1.0
Se Se14 1 0.53350200 0.50000000 0.77395900 1.0
Se Se15 1 0.96382200 0.00000000 0.21545100 1.0
Se Se16 1 0.99351700 0.50000000 0.50345100 1.0
Se Se17 1 0.24474300 0.50000000 0.36026700 1.0
Se Se18 1 0.26897600 0.00000000 0.64760200 1.0
Se Se19 1 0.33766500 0.00000000 0.94960100 1.0
Se Se20 1 0.16055700 0.50000000 0.05045700 1.0
Se Se21 1 0.03350200 0.00000000 0.77395900 1.0
Se Se22 1 0.46382200 0.50000000 0.21545100 1.0
Se Se23 1 0.49351700 0.00000000 0.50345100 1.0
|
[
[
9.177493833810585e-16,
3.883878762511938,
1.4186520541123888
],
[
1.9814959998861372,
2.4544839130422704,
9.000457374114543
],
[
3.5994836158843707e-20,
0.006459368172655414,
0.07083361901802024
],
[
1.981495999886137,
4.888171193654148,
5.519816516760346
],
[
2.7728695776658506e-17,
1.4676571068218047,
4.697894673162922
],
[
9.23015876240306e-16,
3.2329391012695483,
6.841559434122855
],
[
1.9814959998861372,
2.9260177896461057,
3.463745396742949
],
[
1.9814959998861374,
2.056042220211755,
0.05930985831097057
],
[
4.700639598323766e-16,
4.299190805158094,
10.287774250517186
],
[
1.981495999886137,
5.908396732955576,
1.1482221399306352
],
[
-6.187292957855759e-18,
0.4582098465692609,
9.324036363333699
],
[
1.981495999886137,
0.08210996835945941,
5.956637078789325
]
] |
[
[
3.962991999772274,
0,
2.426632733783842e-16
],
[
-1.981495999886137,
6.33271389476008,
-1.6863257507261826
],
[
0,
0,
12.04010476
]
] |
[
66,
66,
66,
66,
25,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.871733
| 0.4642
| 0.012949
| 8
| 8
|
[
"Dy",
"Mn",
"Se"
] |
mp-1077365
|
mp-1077365
|
YTe2
|
# generated using pymatgen
data_YTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45169800
_cell_length_b 4.45169800
_cell_length_c 8.91608700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTe2
_chemical_formula_sum 'Y2 Te4'
_cell_volume 176.69558021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.72879300 1
Y Y1 1 0.50000000 0.00000000 0.27120700 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.50000000 0.37009200 1
Te Te5 1 0.50000000 0.00000000 0.62990800 1
|
# generated using pymatgen
data_YTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45169800
_cell_length_b 4.45169800
_cell_length_c 8.91608700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTe2
_chemical_formula_sum 'Y2 Te4'
_cell_volume 176.69558021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.72879300 1.0
Y Y1 1 0.50000000 0.00000000 0.27120700 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.37009200 1.0
Te Te5 1 0.50000000 0.00000000 0.62990800 1.0
|
[
[
-1.3629394266176687e-16,
2.225849,
6.497981792991
],
[
2.225849,
0,
2.418105207009
],
[
0,
0,
0
],
[
2.225849,
2.225849,
2.7258788532353374e-16
],
[
-1.3629394266176687e-16,
2.225849,
3.2997724700039996
],
[
2.225849,
0,
5.616314529996
]
] |
[
[
4.451698,
0,
2.7258788532353374e-16
],
[
-2.7258788532353374e-16,
4.451698,
2.7258788532353374e-16
],
[
0,
0,
8.916087
]
] |
[
39,
39,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.44129
| 0
| 0.050741
| 129
| 129
|
[
"Te",
"Y"
] |
mp-1217726
|
mp-1217726
|
Tb2VFeO6
|
# generated using pymatgen
data_Tb2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67189100
_cell_length_b 5.36070900
_cell_length_c 9.41232826
_cell_angle_alpha 55.22685677
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2VFeO6
_chemical_formula_sum 'Tb4 V2 Fe2 O12'
_cell_volume 235.07728555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56957500 0.72989100 0.75033400 1
Tb Tb1 1 0.06957500 0.27010900 0.74966600 1
Tb Tb2 1 0.43042500 0.27010900 0.24966600 1
Tb Tb3 1 0.93042500 0.72989100 0.25033400 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.95969200 0.86256200 0.75121200 1
O O9 1 0.45969200 0.13743800 0.74878800 1
O O10 1 0.04030800 0.13743800 0.24878800 1
O O11 1 0.54030800 0.86256200 0.25121200 1
O O12 1 0.80355100 0.24788300 0.94289400 1
O O13 1 0.30355100 0.75211700 0.55710600 1
O O14 1 0.19736700 0.37005200 0.44200200 1
O O15 1 0.69736700 0.62994800 0.05799800 1
O O16 1 0.19644900 0.75211700 0.05710600 1
O O17 1 0.69644900 0.24788300 0.44289400 1
O O18 1 0.80263300 0.62994800 0.55799800 1
O O19 1 0.30263300 0.37005200 0.94200200 1
|
# generated using pymatgen
data_Tb2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36070900
_cell_length_b 5.67189100
_cell_length_c 9.41232826
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.77314323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2VFeO6
_chemical_formula_sum 'Tb4 V2 Fe2 O12'
_cell_volume 235.07728566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27010900 0.43042500 0.75033400 1.0
Tb Tb1 1 0.72989100 0.93042500 0.74966600 1.0
Tb Tb2 1 0.72989100 0.56957500 0.24966600 1.0
Tb Tb3 1 0.27010900 0.06957500 0.25033400 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.13743800 0.04030800 0.75121200 1.0
O O9 1 0.86256200 0.54030800 0.74878800 1.0
O O10 1 0.86256200 0.95969200 0.24878800 1.0
O O11 1 0.13743800 0.45969200 0.25121200 1.0
O O12 1 0.75211700 0.19644900 0.94289400 1.0
O O13 1 0.24788300 0.69644900 0.55710600 1.0
O O14 1 0.62994800 0.80263300 0.44200200 1.0
O O15 1 0.37005200 0.30263300 0.05799800 1.0
O O16 1 0.24788300 0.80355100 0.05710600 1.0
O O17 1 0.75211700 0.30355100 0.44289400 1.0
O O18 1 0.37005200 0.19736700 0.55799800 1.0
O O19 1 0.62994800 0.69736700 0.94200200 1.0
|
[
[
2.574345296839025,
3.230567316325,
1.9278116879578864
],
[
0.10600797177363105,
0.39462181632500004,
1.9353423277176802
],
[
2.7863612403862867,
2.441323683675,
5.798496343393248
],
[
5.254698565451682,
5.277269183674999,
5.790965703633452
],
[
2.6803532686126563,
0,
3.8631540156755664
],
[
5.360706537225313,
2.8359455,
-0.0051385241843788865
],
[
2.680353268612656,
5.671891,
7.728877293443323
],
[
-1.7365157895656698e-16,
2.8359455,
3.865723277767756
],
[
3.29026229417893,
5.443268417572,
1.9203372331158262
],
[
4.75079751165904,
2.6073229175719996,
1.9376782583753616
],
[
2.0704442430463836,
0.22862258242799996,
5.805970798235307
],
[
0.6099090255662727,
3.064568082428,
5.788629772975772
],
[
1.022699511052233,
4.557653684941,
0.4405316747720879
],
[
1.657653757560423,
1.7217081849409999,
3.4226223409034797
],
[
4.3531831863799635,
1.1194441109970001,
4.309958955977683
],
[
3.687876619458004,
3.9553896109969995,
7.279503091049016
],
[
4.338007026173079,
1.114237315059,
7.285776356579046
],
[
3.703052779664889,
3.9501828150589997,
4.303685690447654
],
[
1.007523350845348,
4.552446889003,
3.4163490753734505
],
[
1.672829917767308,
1.7165013890029999,
0.4468049403021164
]
] |
[
[
5.360706537225313,
0,
-0.00513852418437906
],
[
-3.4730315791313397e-16,
5.671891,
3.4730315791313397e-16
],
[
0,
0,
7.731446555535512
]
] |
[
65,
65,
65,
65,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.079997
| 1.4907
| 0
| 14
| 14
|
[
"Fe",
"O",
"Tb",
"V"
] |
mp-21153
|
mp-21153
|
ErGeIr
|
# generated using pymatgen
data_ErGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29707400
_cell_length_b 6.82896700
_cell_length_c 7.60653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGeIr
_chemical_formula_sum 'Er4 Ge4 Ir4'
_cell_volume 223.21048984
_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 0.75000000 0.49458200 0.80820300 1
Er Er1 1 0.25000000 0.00541800 0.30820300 1
Er Er2 1 0.75000000 0.99458200 0.69179700 1
Er Er3 1 0.25000000 0.50541800 0.19179700 1
Ge Ge4 1 0.25000000 0.79016700 0.88802500 1
Ge Ge5 1 0.25000000 0.29016700 0.61197500 1
Ge Ge6 1 0.75000000 0.20983300 0.11197500 1
Ge Ge7 1 0.75000000 0.70983300 0.38802500 1
Ir Ir8 1 0.25000000 0.66163600 0.56398700 1
Ir Ir9 1 0.25000000 0.16163600 0.93601300 1
Ir Ir10 1 0.75000000 0.83836400 0.06398700 1
Ir Ir11 1 0.75000000 0.33836400 0.43601300 1
|
# generated using pymatgen
data_ErGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29707400
_cell_length_b 6.82896700
_cell_length_c 7.60653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGeIr
_chemical_formula_sum 'Er4 Ge4 Ir4'
_cell_volume 223.21048984
_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 0.75000000 0.49458200 0.19179700 1.0
Er Er1 1 0.25000000 0.00541800 0.69179700 1.0
Er Er2 1 0.75000000 0.99458200 0.30820300 1.0
Er Er3 1 0.25000000 0.50541800 0.80820300 1.0
Ge Ge4 1 0.25000000 0.79016700 0.11197500 1.0
Ge Ge5 1 0.25000000 0.29016700 0.38802500 1.0
Ge Ge6 1 0.75000000 0.20983300 0.88802500 1.0
Ge Ge7 1 0.75000000 0.70983300 0.61197500 1.0
Ir Ir8 1 0.25000000 0.66163600 0.43601300 1.0
Ir Ir9 1 0.25000000 0.16163600 0.06398700 1.0
Ir Ir10 1 0.75000000 0.83836400 0.93601300 1.0
Ir Ir11 1 0.75000000 0.33836400 0.56398700 1.0
|
[
[
3.2228055,
3.377484156794,
6.147622790199001
],
[
1.0742685,
0.036999343206,
2.344356290199
],
[
3.2228054999999998,
6.791967656793999,
5.262176709801
],
[
1.0742684999999998,
3.451482843206,
1.4589102098010003
],
[
1.0742684999999998,
5.396024367488999,
6.754791467325
],
[
1.0742684999999998,
1.9815408674889998,
4.655008032675
],
[
3.2228055,
1.432942632511,
0.8517415326750003
],
[
3.2228054999999998,
4.847426132511,
2.9515249673250006
],
[
1.0742684999999998,
4.518290410012,
4.2899857270710005
],
[
1.0742685,
1.103806910012,
7.119813772929
],
[
3.2228054999999998,
5.725160089988,
0.48671922707100057
],
[
3.2228055,
2.3106765899879997,
3.316547272929
]
] |
[
[
4.297074,
0,
2.631198959899657e-16
],
[
-4.1815362890164514e-16,
6.828967,
4.1815362890164514e-16
],
[
0,
0,
7.606533
]
] |
[
68,
68,
68,
68,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.950717
| 0
| 0
| 62
| 62
|
[
"Er",
"Ge",
"Ir"
] |
mp-16520
|
mp-16520
|
NpAl4
|
# generated using pymatgen
data_NpAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88104558
_cell_length_b 7.88104558
_cell_length_c 7.88104558
_cell_angle_alpha 147.41325710
_cell_angle_beta 134.11670339
_cell_angle_gamma 57.40487134
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpAl4
_chemical_formula_sum 'Np2 Al8'
_cell_volume 187.81356629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.14112500 0.89112500 0.25000000 1
Np Np1 1 0.85887500 0.10887500 0.75000000 1
Al Al2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
Al Al4 1 0.36345300 0.11345300 0.25000000 1
Al Al5 1 0.63654700 0.88654700 0.75000000 1
Al Al6 1 0.21862000 0.69896300 0.51965800 1
Al Al7 1 0.78138000 0.30103700 0.48034200 1
Al Al8 1 0.32069500 0.30103700 0.01965800 1
Al Al9 1 0.67930500 0.69896300 0.98034200 1
|
# generated using pymatgen
data_NpAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42214400
_cell_length_b 6.14396000
_cell_length_c 13.82533600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpAl4
_chemical_formula_sum 'Np4 Al16'
_cell_volume 375.62713296
_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
Np Np0 1 0.00000000 0.75000000 0.10887500 1.0
Np Np1 1 0.50000000 0.75000000 0.39112500 1.0
Np Np2 1 0.50000000 0.25000000 0.60887500 1.0
Np Np3 1 0.00000000 0.25000000 0.89112500 1.0
Al Al4 1 0.50000000 0.50000000 0.00000000 1.0
Al Al5 1 0.50000000 0.00000000 0.00000000 1.0
Al Al6 1 0.50000000 0.25000000 0.38654700 1.0
Al Al7 1 0.00000000 0.25000000 0.11345300 1.0
Al Al8 1 0.00000000 0.01965750 0.30103750 1.0
Al Al9 1 0.50000000 0.48034250 0.19896250 1.0
Al Al10 1 0.50000000 0.01965750 0.19896250 1.0
Al Al11 1 0.00000000 0.48034250 0.30103750 1.0
Al Al12 1 0.00000000 0.00000000 0.50000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.00000000 0.75000000 0.88654700 1.0
Al Al15 1 0.50000000 0.75000000 0.61345300 1.0
Al Al16 1 0.50000000 0.51965750 0.80103750 1.0
Al Al17 1 0.00000000 0.98034250 0.69896250 1.0
Al Al18 1 0.00000000 0.51965750 0.69896250 1.0
Al Al19 1 0.50000000 0.98034250 0.80103750 1.0
|
[
[
-0.13909656883058785,
4.822168393779019,
-0.475877534182174
],
[
3.68362750965133,
0.7923487289443327,
4.7213901442503925
],
[
1.4222605537354074,
5.614517122723352,
4.865841390283542
],
[
1.772265470410371,
2.807258561361676,
-1.8177664849658903
],
[
3.317395730329289,
3.573904030918181,
3.468437056105693
],
[
0.22713521049145324,
2.040613091805171,
0.7770755539625254
],
[
0.7307943819918231,
4.387071389353572,
2.5001876994255823
],
[
2.8137365588289183,
1.2274457333697792,
1.7453249106426358
],
[
2.4912567732928816,
3.813969554051586,
0.6420483730046256
],
[
1.0532741675278605,
1.800547568671765,
3.603464237063594
]
] |
[
[
4.24454077417067,
0,
-1.2406575604306458
],
[
-0.7000098333499274,
5.614517122723352,
-2.394875409501135
],
[
0,
0,
7.88104558
]
] |
[
93,
93,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.103558
| 0
| 0
| 74
| 74
|
[
"Al",
"Np"
] |
mp-1232292
|
mp-1232292
|
Mg(AlGe)2
|
# generated using pymatgen
data_Mg(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12770441
_cell_length_b 4.12770441
_cell_length_c 6.80275100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000662
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AlGe)2
_chemical_formula_sum 'Mg1 Al2 Ge2'
_cell_volume 100.37657132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.36743000 1
Al Al2 1 0.33333300 0.66666700 0.63257000 1
Ge Ge3 1 0.66666700 0.33333300 0.75735300 1
Ge Ge4 1 0.33333300 0.66666700 0.24264700 1
|
# generated using pymatgen
data_Mg(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12770441
_cell_length_b 4.12770441
_cell_length_c 6.80275100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AlGe)2
_chemical_formula_sum 'Mg1 Al2 Ge2'
_cell_volume 100.37657788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.36743000 1.0
Al Al2 1 0.33333333 0.66666667 0.63257000 1.0
Ge Ge3 1 0.66666667 0.33333333 0.75735300 1.0
Ge Ge4 1 0.33333333 0.66666667 0.24264700 1.0
|
[
[
0,
0,
0
],
[
-1.4850233634262142e-15,
2.3831313317350764,
4.3032162000700005
],
[
2.0638519984883343,
1.1915656658675382,
2.499534799930001
],
[
-1.4850233634262142e-15,
2.3831313317350764,
1.6506671218970002
],
[
2.0638519984883343,
1.1915656658675382,
5.152083878103
]
] |
[
[
4.12770399697667,
0,
1.169283377642418e-15
],
[
-2.063851998488337,
3.574696997602614,
2.5274899967664567e-16
],
[
0,
0,
6.802751
]
] |
[
12,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.082703
| 0
| 0
| 164
| 164
|
[
"Al",
"Ge",
"Mg"
] |
mp-1079623
|
mp-1079623
|
TaMnSi
|
# generated using pymatgen
data_TaMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40731513
_cell_length_b 6.40731513
_cell_length_c 3.47673100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001168
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnSi
_chemical_formula_sum 'Ta3 Mn3 Si3'
_cell_volume 123.61006631
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.41061600 0.00000000 0.50000000 1
Ta Ta1 1 0.00000000 0.41061600 0.50000000 1
Ta Ta2 1 0.58938400 0.58938400 0.50000000 1
Mn Mn3 1 0.75353200 0.00000000 0.00000000 1
Mn Mn4 1 0.00000000 0.75353200 0.00000000 1
Mn Mn5 1 0.24646800 0.24646800 0.00000000 1
Si Si6 1 0.33333300 0.66666700 0.00000000 1
Si Si7 1 0.66666700 0.33333300 0.00000000 1
Si Si8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TaMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40731513
_cell_length_b 6.40731513
_cell_length_c 3.47673100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnSi
_chemical_formula_sum 'Ta3 Mn3 Si3'
_cell_volume 123.61008081
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.41061600 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.41061600 0.50000000 1.0
Ta Ta2 1 0.58938400 0.58938400 0.50000000 1.0
Mn Mn3 1 0.75353200 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.75353200 0.00000000 1.0
Mn Mn5 1 0.24646800 0.24646800 0.00000000 1.0
Si Si6 1 0.33333333 0.66666667 0.00000000 1.0
Si Si7 1 0.66666667 0.33333333 0.00000000 1.0
Si Si8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.7383655000000013,
3.270431120971874,
1.8881851769819584
],
[
1.7383655,
4.83058411580101e-17,
2.63094610942008
],
[
1.738365500000001,
2.27846589858053,
-1.3154725902345845
],
[
3.4767310000000005,
1.367625550615042,
0.789599351527
],
[
3.4767310000000022,
5.548897019552404,
1.624460550706612
],
[
3.476731000000002,
4.1812714689373625,
-2.4140576398987066
],
[
3.4767310000000013,
3.6992646797016033,
7.541116353887931e-7
],
[
3.476731000000001,
1.8496323398508017,
3.203657942055818
],
[
1.7383655,
0,
1.0644418726615941e-16
]
] |
[
[
3.476731,
0,
2.1288837453231882e-16
],
[
2.1244333442627376e-15,
5.548897019552404,
-3.203656433832547
],
[
0,
0,
6.40731513
]
] |
[
73,
73,
73,
25,
25,
25,
14,
14,
14
] |
[
1,
1,
1
] | -0.528509
| 0
| 0.019046
| 189
| 189
|
[
"Mn",
"Si",
"Ta"
] |
mp-555908
|
mp-555908
|
CoF2
|
# generated using pymatgen
data_CoF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21855600
_cell_length_b 4.74679700
_cell_length_c 4.74679700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoF2
_chemical_formula_sum 'Co2 F4'
_cell_volume 72.52076694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.00000000 0.69571300 0.69571300 1
F F3 1 0.50000000 0.80428700 0.19571300 1
F F4 1 0.00000000 0.30428700 0.30428700 1
F F5 1 0.50000000 0.19571300 0.80428700 1
|
# generated using pymatgen
data_CoF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74679700
_cell_length_b 4.74679700
_cell_length_c 3.21855600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoF2
_chemical_formula_sum 'Co2 F4'
_cell_volume 72.52076694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.69571300 0.69571300 0.00000000 1.0
F F3 1 0.19571300 0.80428700 0.50000000 1.0
F F4 1 0.30428700 0.30428700 0.00000000 1.0
F F5 1 0.80428700 0.19571300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.6092779999999998,
2.3733985,
2.3733985000000004
],
[
-2.0221419267943378e-16,
3.302408381261,
3.3024083812610003
],
[
1.6092779999999998,
3.817787118739,
0.9290098812610003
],
[
-8.844329493317914e-17,
1.4443886187389998,
1.444388618739
],
[
1.609278,
0.9290098812609999,
3.817787118739
]
] |
[
[
3.218556,
0,
1.9707971516382542e-16
],
[
-2.9065748761261293e-16,
4.746797,
2.9065748761261293e-16
],
[
0,
0,
4.746797
]
] |
[
27,
27,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.351627
| 2.2721
| 0
| 136
| 136
|
[
"Co",
"F"
] |
mp-1018689
|
mp-1018689
|
ErZnIn
|
# generated using pymatgen
data_ErZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66243375
_cell_length_b 4.66243375
_cell_length_c 7.14628300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999647
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnIn
_chemical_formula_sum 'Er2 Zn2 In2'
_cell_volume 134.53528582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
In In4 1 0.33333300 0.66666700 0.25000000 1
In In5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_ErZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66243375
_cell_length_b 4.66243375
_cell_length_c 7.14628300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnIn
_chemical_formula_sum 'Er2 Zn2 In2'
_cell_volume 134.53528097
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
In In4 1 0.33333333 0.66666667 0.25000000 1.0
In In5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.5731415
],
[
0,
0,
0
],
[
2.3312169993842455,
1.3459286663828876,
1.786570750000001
],
[
-1.4307974804494416e-15,
2.6918573327657755,
5.359712250000001
],
[
2.3312169993842455,
1.3459286663828876,
5.359712250000001
],
[
-1.4307974804494416e-15,
2.6918573327657755,
1.7865707500000008
]
] |
[
[
4.662433998768492,
0,
1.3207600588869652e-15
],
[
-2.331216999384248,
4.037785999148663,
2.854917284087045e-16
],
[
0,
0,
7.146283
]
] |
[
68,
68,
30,
30,
49,
49
] |
[
1,
1,
1
] | -0.413725
| 0
| 0
| 194
| 194
|
[
"Er",
"Zn",
"In"
] |
mp-1640617
|
mp-1640617
|
CaLaFeWO6
|
# generated using pymatgen
data_CaLaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62629000
_cell_length_b 8.00600861
_cell_length_c 5.77948690
_cell_angle_alpha 89.72228699
_cell_angle_beta 91.64669371
_cell_angle_gamma 89.33359390
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeWO6
_chemical_formula_sum 'Ca2 La2 Fe2 W2 O12'
_cell_volume 260.20332979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52386500 0.25284500 0.55270000 1
Ca Ca1 1 0.01757000 0.75298600 0.94783900 1
La La2 1 0.98500100 0.24608600 0.04711500 1
La La3 1 0.47653800 0.74657700 0.45150200 1
Fe Fe4 1 0.49867800 0.50026800 0.00039400 1
Fe Fe5 1 0.99836800 0.00097000 0.50091100 1
W W6 1 0.99943600 0.49905900 0.50312500 1
W W7 1 0.50103200 0.99847000 0.99688400 1
O O8 1 0.60645600 0.76669900 0.03013400 1
O O9 1 0.10578700 0.26726900 0.46971000 1
O O10 1 0.21310700 0.94876100 0.19339200 1
O O11 1 0.70557800 0.44944700 0.29972500 1
O O12 1 0.19156100 0.56070700 0.21849700 1
O O13 1 0.69980200 0.05911900 0.28936900 1
O O14 1 0.89996700 0.73335900 0.53712000 1
O O15 1 0.40125400 0.23312300 0.96279400 1
O O16 1 0.29097800 0.55152900 0.70816200 1
O O17 1 0.78539500 0.05157300 0.79841400 1
O O18 1 0.29645900 0.94112600 0.70858800 1
O O19 1 0.80316700 0.44002900 0.78362600 1
|
# generated using pymatgen
data_CaLaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62629000
_cell_length_b 5.77948690
_cell_length_c 9.73157346
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.65123783
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeWO6
_chemical_formula_sum 'Ca2 La2 Fe2 W2 O12'
_cell_volume 260.31432858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22329000 0.80243050 0.74715500 1.0
Ca Ca1 1 0.22329000 0.19756950 0.24715500 1.0
La La2 1 0.76891300 0.29684550 0.75391400 1.0
La La3 1 0.76891300 0.70315450 0.25391400 1.0
Fe Fe4 1 0.00105400 0.25012450 0.49973200 1.0
Fe Fe5 1 0.00105400 0.74987550 0.99973200 1.0
W W6 1 0.50150500 0.75285550 0.50094100 1.0
W W7 1 0.50150500 0.24714450 0.00094100 1.0
O O8 1 0.62684500 0.27986450 0.23330100 1.0
O O9 1 0.62684500 0.72013550 0.73330100 1.0
O O10 1 0.83813200 0.44312250 0.05123900 1.0
O O11 1 0.83813200 0.55687750 0.55123900 1.0
O O12 1 0.24773200 0.46822750 0.43929300 1.0
O O13 1 0.24773200 0.53177250 0.93929300 1.0
O O14 1 0.36667400 0.78685050 0.26664100 1.0
O O15 1 0.36667400 0.21314950 0.76664100 1.0
O O16 1 0.15749300 0.95789250 0.44847100 1.0
O O17 1 0.15749300 0.04210750 0.94847100 1.0
O O18 1 0.76241500 0.95831850 0.05887400 1.0
O O19 1 0.76241500 0.04168150 0.55887400 1.0
|
[
[
2.8552378391829683,
3.1929603447332946,
5.9319659522927655
],
[
-0.05889021177348725,
5.475687244783176,
1.9498945597617394
],
[
5.5336856445399345,
0.2721844158532824,
5.970065845039275
],
[
2.6058215885402585,
2.608337220133476,
1.9850751534814177
],
[
2.8054517004626036,
0.002276146871403879,
3.9682152690863077
],
[
5.533367367706035,
2.893774125639044,
7.918879711623619
],
[
5.5390073896091145,
2.9065644534900295,
3.9310429805088143
],
[
2.652861250029448,
5.759021314092828,
-0.04846304732483463
],
[
3.4068516980160664,
0.1740847965047822,
1.8272805249055353
],
[
0.5169798983263907,
2.7135252461094193,
5.8461701935111305
],
[
1.166736779906314,
1.117229938463292,
0.39085711361842446
],
[
3.91963830731018,
1.7315180736840727,
4.353164363662394
],
[
1.041343011955707,
1.2622620887338352,
3.4983274325987113
],
[
3.8888664788483016,
1.6716912285057512,
7.4788017647538
],
[
4.97374642440476,
3.102954333930066,
2.06079188981386
],
[
2.0971924461810314,
5.562082616513747,
6.086395843153687
],
[
1.5191649965731013,
4.091067819155092,
3.551583915652347
],
[
4.285690711101478,
4.612455655292001,
7.5193541599420195
],
[
1.5499297121748596,
4.093528830747016,
0.4320963810902429
],
[
4.388135362635499,
4.527025046321645,
4.40862337658079
]
] |
[
[
5.62590944285115,
0,
-0.06543779441782349
],
[
-0.16641796833046746,
5.777022516253474,
-0.028013100305937243
],
[
0,
0,
8.00600861
]
] |
[
20,
20,
57,
57,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.788036
| 0.2785
| 0.034613
| 7
| 7
|
[
"Ca",
"Fe",
"La",
"O",
"W"
] |
mp-1219647
|
mp-1219647
|
Rb2Zn3GeAs4
|
# generated using pymatgen
data_Rb2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01599853
_cell_length_b 8.01599853
_cell_length_c 5.88267500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.89181863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Zn3GeAs4
_chemical_formula_sum 'Rb2 Zn3 Ge1 As4'
_cell_volume 258.31589121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.24907800 1
Rb Rb1 1 0.00000000 0.50000000 0.75092200 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
As As6 1 0.65468100 0.86023000 0.75714000 1
As As7 1 0.13977000 0.34531900 0.24286000 1
As As8 1 0.86023000 0.65468100 0.24286000 1
As As9 1 0.34531900 0.13977000 0.75714000 1
|
# generated using pymatgen
data_Rb2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88982600
_cell_length_b 14.91089801
_cell_length_c 5.88267500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Zn3GeAs4
_chemical_formula_sum 'Rb4 Zn6 Ge2 As8'
_cell_volume 516.63178289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.75092200 1.0
Rb Rb1 1 0.75000000 0.25000000 0.24907800 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75092200 1.0
Rb Rb3 1 0.25000000 0.75000000 0.24907800 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
As As12 1 0.24254450 0.10277450 0.24286000 1.0
As As13 1 0.75745550 0.10277450 0.75714000 1.0
As As14 1 0.74254450 0.39722550 0.75714000 1.0
As As15 1 0.25745550 0.39722550 0.24286000 1.0
As As16 1 0.74254450 0.60277450 0.24286000 1.0
As As17 1 0.25745550 0.60277450 0.75714000 1.0
As As18 1 0.24254450 0.89722550 0.75714000 1.0
As As19 1 0.75745550 0.89722550 0.24286000 1.0
|
[
[
4.41743007635,
2.7389786336702295,
2.9260987940495973
],
[
1.46524492365,
1.4574177826436148e-16,
4.0079992650000005
],
[
2.9413375000000004,
2.7389786336702295,
-1.0819004709504025
],
[
4.404613577785463e-16,
2.7389786336702295,
-1.0819004709504028
],
[
2.9413375,
0,
1.8010497772935389e-16
],
[
0,
0,
0
],
[
1.4286664504999993,
1.8916427256007404,
0.9004789043867255
],
[
4.4540085495,
4.712303180084284,
-0.2136860024083603
],
[
4.4540085495,
0.7656540872561752,
6.065883590507553
],
[
1.4286664505000004,
3.5863145417397195,
4.9517186837124685
]
] |
[
[
5.882675,
0,
3.6020995545870777e-16
],
[
8.809227155570927e-16,
5.47795726734046,
-2.163800941900806
],
[
0,
0,
8.01599853
]
] |
[
37,
37,
30,
30,
30,
32,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.314627
| 0
| 0
| 21
| 21
|
[
"As",
"Ge",
"Rb",
"Zn"
] |
mp-786
|
mp-786
|
MnSb
|
# generated using pymatgen
data_MnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10053074
_cell_length_b 4.10053074
_cell_length_c 5.61214300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001189
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSb
_chemical_formula_sum 'Mn2 Sb2'
_cell_volume 81.72208747
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.33333300 0.66666700 0.25000000 1
Sb Sb3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_MnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10053074
_cell_length_b 4.10053074
_cell_length_c 5.61214300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSb
_chemical_formula_sum 'Mn2 Sb2'
_cell_volume 81.72209738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33333333 0.66666667 0.25000000 1.0
Sb Sb3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
2.8060715
],
[
0,
0,
0
],
[
2.0502650015318595,
1.1837213341913853,
4.209107250000001
],
[
-4.47809567318962e-16,
2.3674426683827714,
1.403035750000001
]
] |
[
[
4.100530003063719,
0,
1.1615856116665046e-15
],
[
-2.050265001531861,
3.551164002574157,
2.510850922773164e-16
],
[
0,
0,
5.612143
]
] |
[
25,
25,
51,
51
] |
[
1,
1,
1
] | -0.126354
| 0
| 0
| 194
| 194
|
[
"Mn",
"Sb"
] |
mp-973834
|
mp-973834
|
PdAu3
|
# generated using pymatgen
data_PdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11571800
_cell_length_b 4.11571800
_cell_length_c 4.11571800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdAu3
_chemical_formula_sum 'Pd1 Au3'
_cell_volume 69.71670141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.00000000 0.50000000 0.50000000 1
Au Au2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11571800
_cell_length_b 4.11571800
_cell_length_c 4.11571800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdAu3
_chemical_formula_sum 'Pd1 Au3'
_cell_volume 69.71670141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.00000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.00000000 0.50000000 1.0
Au Au3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.2600752187232867e-16,
2.057859,
2.057859
],
[
2.057859,
0,
2.057859
],
[
2.057859,
2.057859,
2.5201504374465735e-16
]
] |
[
[
4.115718,
0,
2.5201504374465735e-16
],
[
-2.5201504374465735e-16,
4.115718,
2.5201504374465735e-16
],
[
0,
0,
4.115718
]
] |
[
46,
79,
79,
79
] |
[
1,
1,
1
] | -0.078758
| 0
| 0.000068
| 221
| 221
|
[
"Pd",
"Au"
] |
mp-4808
|
mp-4808
|
NdAgSn
|
# generated using pymatgen
data_NdAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82274329
_cell_length_b 4.82274329
_cell_length_c 7.67600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999026
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAgSn
_chemical_formula_sum 'Nd2 Ag2 Sn2'
_cell_volume 154.61592187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76119600 1
Nd Nd1 1 0.00000000 0.00000000 0.26119600 1
Ag Ag2 1 0.66666700 0.33333300 0.95803600 1
Ag Ag3 1 0.33333300 0.66666700 0.45803600 1
Sn Sn4 1 0.33333300 0.66666700 0.04076800 1
Sn Sn5 1 0.66666700 0.33333300 0.54076800 1
|
# generated using pymatgen
data_NdAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82274329
_cell_length_b 4.82274329
_cell_length_c 7.67600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAgSn
_chemical_formula_sum 'Nd2 Ag2 Sn2'
_cell_volume 154.61590670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76119600 1.0
Nd Nd1 1 0.00000000 0.00000000 0.26119600 1.0
Ag Ag2 1 0.66666667 0.33333333 0.95803600 1.0
Ag Ag3 1 0.33333333 0.66666667 0.45803600 1.0
Sn Sn4 1 0.33333333 0.66666667 0.04076800 1.0
Sn Sn5 1 0.66666667 0.33333333 0.54076800 1.0
|
[
[
0,
0,
1.8330606980199993
],
[
0,
0,
5.67106319802
],
[
-1.8068044838061565e-15,
2.7844120000735217,
0.3221158738199998
],
[
2.4113720000022405,
1.3922060000367606,
4.1601183738200005
],
[
2.4113720000022405,
1.3922060000367606,
7.363069628160001
],
[
-1.8068044838061565e-15,
2.7844120000735217,
3.5250671281600003
]
] |
[
[
4.822744000004481,
0,
1.3661721862711897e-15
],
[
-2.4113720000022423,
4.176618000110282,
2.953078566603938e-16
],
[
0,
0,
7.676005
]
] |
[
60,
60,
47,
47,
50,
50
] |
[
1,
1,
1
] | -0.622062
| 0
| 0
| 186
| 186
|
[
"Ag",
"Nd",
"Sn"
] |
mp-14785
|
mp-14785
|
Ba(Cu2P)4
|
# generated using pymatgen
data_Ba(Cu2P)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46811211
_cell_length_b 7.46811211
_cell_length_c 7.46811211
_cell_angle_alpha 93.83954629
_cell_angle_beta 93.83954629
_cell_angle_gamma 150.00566543
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Cu2P)4
_chemical_formula_sum 'Ba1 Cu8 P4'
_cell_volume 201.13036155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.77096500 0.33860500 0.10957000 1
Cu Cu2 1 0.33860500 0.22903500 0.56764000 1
Cu Cu3 1 0.01364200 0.36563000 0.37927200 1
Cu Cu4 1 0.98635800 0.63437000 0.62072800 1
Cu Cu5 1 0.63437000 0.01364200 0.64801300 1
Cu Cu6 1 0.66139500 0.77096500 0.43236000 1
Cu Cu7 1 0.36563000 0.98635800 0.35198700 1
Cu Cu8 1 0.22903500 0.66139500 0.89043000 1
P P9 1 0.57515100 0.23364400 0.80879500 1
P P10 1 0.42484900 0.76635600 0.19120500 1
P P11 1 0.76635600 0.57515100 0.34150700 1
P P12 1 0.23364400 0.42484900 0.65849300 1
|
# generated using pymatgen
data_Ba(Cu2P)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.20176599
_cell_length_b 10.20176599
_cell_length_c 3.86506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Cu2P)4
_chemical_formula_sum 'Ba2 Cu16 P8'
_cell_volume 402.26072238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Cu Cu2 1 0.83860500 0.27096500 0.50000000 1.0
Cu Cu3 1 0.22903500 0.33860500 0.00000000 1.0
Cu Cu4 1 0.86563000 0.51364200 0.50000000 1.0
Cu Cu5 1 0.13437000 0.48635800 0.50000000 1.0
Cu Cu6 1 0.01364200 0.63437000 0.00000000 1.0
Cu Cu7 1 0.77096500 0.66139500 0.00000000 1.0
Cu Cu8 1 0.98635800 0.36563000 0.00000000 1.0
Cu Cu9 1 0.16139500 0.72903500 0.50000000 1.0
Cu Cu10 1 0.33860500 0.77096500 0.00000000 1.0
Cu Cu11 1 0.72903500 0.83860500 0.50000000 1.0
Cu Cu12 1 0.36563000 0.01364200 0.00000000 1.0
Cu Cu13 1 0.63437000 0.98635800 0.00000000 1.0
Cu Cu14 1 0.51364200 0.13437000 0.50000000 1.0
Cu Cu15 1 0.27096500 0.16139500 0.50000000 1.0
Cu Cu16 1 0.48635800 0.86563000 0.50000000 1.0
Cu Cu17 1 0.66139500 0.22903500 0.00000000 1.0
P P18 1 0.23364400 0.57515100 0.00000000 1.0
P P19 1 0.76635600 0.42484900 0.00000000 1.0
P P20 1 0.07515100 0.26635600 0.50000000 1.0
P P21 1 0.92484900 0.73364400 0.50000000 1.0
P P22 1 0.73364400 0.07515100 0.50000000 1.0
P P23 1 0.26635600 0.92484900 0.50000000 1.0
P P24 1 0.57515100 0.76635600 0.00000000 1.0
P P25 1 0.42484900 0.23364400 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.0596182769536695,
0.7904092633148098,
3.5127806652043647
],
[
3.5288812970662633,
4.0948061899061665,
1.7636549452118122
],
[
4.39047542793818,
2.7359688063880125,
6.01561796237561
],
[
1.2096493539727662,
4.477769108322307,
2.9527463146072632
],
[
2.5746965696272226,
4.6745959473251775,
5.325417729424009
],
[
2.0712434848446835,
3.118931724804154,
7.204709331771062
],
[
3.0254282122837237,
2.539141967385141,
3.6429465475588656
],
[
4.540506504957277,
6.423328651395511,
5.4555836117785095
],
[
3.095922583675979,
5.834435156728134,
3.379798468173496
],
[
2.504202198234968,
1.379302757982187,
5.588565808809378
],
[
1.5097843077650934,
2.463541994038977,
1.8324058598185036
],
[
4.090340474145853,
4.7501959206713416,
7.135958417164371
]
] |
[
[
3.7334165203171414,
0,
1.0001681110655858
],
[
1.8667082615938053,
7.21373791471032,
0.5000840559172877
],
[
0,
0,
7.468112110000001
]
] |
[
56,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.28597
| 0
| 0
| 87
| 87
|
[
"Ba",
"Cu",
"P"
] |
mp-1071904
|
mp-1071904
|
PrCu2
|
# generated using pymatgen
data_PrCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61535480
_cell_length_b 5.61535480
_cell_length_c 5.61535480
_cell_angle_alpha 133.93408121
_cell_angle_beta 100.38844721
_cell_angle_gamma 97.22977956
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu2
_chemical_formula_sum 'Pr2 Cu4'
_cell_volume 117.28511945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21219300 0.46219300 0.75000000 1
Pr Pr1 1 0.78780700 0.53780700 0.25000000 1
Cu Cu2 1 0.38518100 0.83470700 0.55047400 1
Cu Cu3 1 0.61481900 0.16529300 0.44952600 1
Cu Cu4 1 0.21576800 0.16529300 0.05047400 1
Cu Cu5 1 0.78423200 0.83470700 0.94952600 1
|
# generated using pymatgen
data_PrCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39413400
_cell_length_b 7.18975600
_cell_length_c 7.42481200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu2
_chemical_formula_sum 'Pr4 Cu8'
_cell_volume 234.57023872
_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 0.50000000 0.25000000 0.03780700 1.0
Pr Pr1 1 0.50000000 0.75000000 0.96219300 1.0
Pr Pr2 1 0.00000000 0.75000000 0.53780700 1.0
Pr Pr3 1 0.00000000 0.25000000 0.46219300 1.0
Cu Cu4 1 0.00000000 0.55047400 0.16529300 1.0
Cu Cu5 1 0.00000000 0.44952600 0.83470700 1.0
Cu Cu6 1 0.50000000 0.55047400 0.33470700 1.0
Cu Cu7 1 0.50000000 0.44952600 0.66529300 1.0
Cu Cu8 1 0.50000000 0.05047400 0.66529300 1.0
Cu Cu9 1 0.50000000 0.94952600 0.33470700 1.0
Cu Cu10 1 0.00000000 0.05047400 0.83470700 1.0
Cu Cu11 1 0.00000000 0.94952600 0.16529300 1.0
|
[
[
2.4322391922250293,
1.4865304716987258,
5.509865202316304
],
[
3.5684879302431223,
3.6784949505416145,
2.8373064145773506
],
[
4.776095988040731,
3.6969547514007024,
5.612258916095482
],
[
1.224631134427421,
1.4680706708396387,
2.734912700798174
],
[
2.400626581463624,
4.571982368284128,
5.584226509231549
],
[
3.600100541004528,
0.5930430539562136,
2.7629451076621057
]
] |
[
[
4.04383334263552,
0,
1.7192514354134452
],
[
1.9568937798326311,
5.165025422240341,
1.0125653815662448
],
[
0,
0,
5.615354799913965
]
] |
[
59,
59,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.193005
| 0
| 0
| 74
| 74
|
[
"Cu",
"Pr"
] |
mp-31362
|
mp-31362
|
Na3YCl6
|
# generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32344800
_cell_length_b 6.93705100
_cell_length_c 12.35833609
_cell_angle_alpha 56.52790419
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3YCl6
_chemical_formula_sum 'Na6 Y2 Cl12'
_cell_volume 523.71739945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.50000000 0.00000000 1
Na Na2 1 0.92560700 0.28195000 0.74132500 1
Na Na3 1 0.42560700 0.71805000 0.75867500 1
Na Na4 1 0.07439300 0.71805000 0.25867500 1
Na Na5 1 0.57439300 0.28195000 0.24132500 1
Y Y6 1 0.00000000 0.00000000 0.50000000 1
Y Y7 1 0.50000000 0.00000000 0.00000000 1
Cl Cl8 1 0.93365800 0.09984300 0.26178700 1
Cl Cl9 1 0.30510800 0.24838200 0.42078900 1
Cl Cl10 1 0.80510800 0.75161800 0.07921100 1
Cl Cl11 1 0.69489200 0.75161800 0.57921100 1
Cl Cl12 1 0.32127400 0.62054500 0.06509900 1
Cl Cl13 1 0.82127400 0.37945500 0.43490100 1
Cl Cl14 1 0.67872600 0.37945500 0.93490100 1
Cl Cl15 1 0.17872600 0.62054500 0.56509900 1
Cl Cl16 1 0.06634200 0.90015700 0.73821300 1
Cl Cl17 1 0.56634200 0.09984300 0.76178700 1
Cl Cl18 1 0.19489200 0.24838200 0.92078900 1
Cl Cl19 1 0.43365800 0.90015700 0.23821300 1
|
# generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93705100
_cell_length_b 7.32344800
_cell_length_c 12.35833609
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.47209581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3YCl6
_chemical_formula_sum 'Na6 Y2 Cl12'
_cell_volume 523.71739954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.00000000 1.0
Na Na2 1 0.71805000 0.07439300 0.74132500 1.0
Na Na3 1 0.28195000 0.57439300 0.75867500 1.0
Na Na4 1 0.28195000 0.92560700 0.25867500 1.0
Na Na5 1 0.71805000 0.42560700 0.24132500 1.0
Y Y6 1 0.00000000 0.00000000 0.50000000 1.0
Y Y7 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl8 1 0.90015700 0.06634200 0.26178700 1.0
Cl Cl9 1 0.75161800 0.69489200 0.42078900 1.0
Cl Cl10 1 0.24838200 0.19489200 0.07921100 1.0
Cl Cl11 1 0.24838200 0.30510800 0.57921100 1.0
Cl Cl12 1 0.37945500 0.67872600 0.06509900 1.0
Cl Cl13 1 0.62054500 0.17872600 0.43490100 1.0
Cl Cl14 1 0.62054500 0.32127400 0.93490100 1.0
Cl Cl15 1 0.37945500 0.82127400 0.56509900 1.0
Cl Cl16 1 0.09984300 0.93365800 0.73821300 1.0
Cl Cl17 1 0.90015700 0.43365800 0.76178700 1.0
Cl Cl18 1 0.75161800 0.80510800 0.92078900 1.0
Cl Cl19 1 0.09984300 0.56634200 0.23821300 1.0
|
[
[
-2.2421592879805215e-16,
3.661724,
5.154736332510446
],
[
3.468286404063075,
1.1973000298564382e-32,
10.268747199505192
],
[
6.775124076017014,
0.5448132670640011,
2.58724768101263
],
[
3.62973513617221,
4.206537267063999,
2.4453122549507076
],
[
0.16144873210913682,
6.778634732935999,
7.640774052976858
],
[
3.3068376719539394,
3.1169107329359997,
7.782709479038781
],
[
3.468286404063075,
1.9669009446674597e-32,
5.114010866994744
],
[
6.93657280812615,
3.661724,
10.22802173398949
],
[
4.428099983523491,
0.4858521872160009,
7.558590913620551
],
[
2.294819445539565,
5.089005427616001,
5.944413641717228
],
[
1.1734669585235087,
1.4272814276159997,
9.47906989029841
],
[
4.641753362586583,
2.2344425723840002,
4.28360809227226
],
[
2.1805532816713034,
4.970614567247999,
9.61273171512539
],
[
1.2877331223917712,
1.3088905672480005,
5.810751816890248
],
[
4.756019526454847,
2.3528334327520004,
0.6152900188640988
],
[
5.648839685734378,
6.014557432752,
4.417269917099241
],
[
2.5084728246026584,
6.8375958127839995,
2.669430820368936
],
[
0.9598135794604151,
3.175871812784,
2.4445800466258056
],
[
5.763105849602641,
5.896166572384001,
0.7489518436910786
],
[
5.976759228665734,
4.147576187216,
7.783441687363683
]
] |
[
[
6.93657280812615,
0,
-0.08145093103140331
],
[
-4.484318575961043e-16,
7.323448,
4.484318575961043e-16
],
[
0,
0,
10.309472665020893
]
] |
[
11,
11,
11,
11,
11,
11,
39,
39,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.362934
| 5.2411
| 0.00273
| 14
| 14
|
[
"Cl",
"Na",
"Y"
] |
mp-21393
|
mp-21393
|
Ce3Al
|
# generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71115190
_cell_length_b 6.71115190
_cell_length_c 5.27843600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al
_chemical_formula_sum 'Ce6 Al2'
_cell_volume 205.88752516
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81628300 0.63256700 0.25000000 1
Ce Ce1 1 0.18371700 0.81628300 0.75000000 1
Ce Ce2 1 0.63256700 0.81628300 0.75000000 1
Ce Ce3 1 0.36743300 0.18371700 0.25000000 1
Ce Ce4 1 0.81628300 0.18371700 0.25000000 1
Ce Ce5 1 0.18371700 0.36743300 0.75000000 1
Al Al6 1 0.33333300 0.66666700 0.25000000 1
Al Al7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71115190
_cell_length_b 6.71115190
_cell_length_c 5.27843600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al
_chemical_formula_sum 'Ce6 Al2'
_cell_volume 205.88752330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81628350 0.63256700 0.25000000 1.0
Ce Ce1 1 0.18371650 0.81628350 0.75000000 1.0
Ce Ce2 1 0.63256700 0.81628350 0.75000000 1.0
Ce Ce3 1 0.36743300 0.18371650 0.25000000 1.0
Ce Ce4 1 0.81628350 0.18371650 0.25000000 1.0
Ce Ce5 1 0.18371650 0.36743300 0.75000000 1.0
Al Al6 1 0.33333333 0.66666667 0.25000000 1.0
Al Al7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
3.9588270000000008,
1.0677683654150316,
4.861729551538295
],
[
1.3196090000000018,
4.7442597289639945,
1.5061468242945113
],
[
1.3196090000000003,
2.135530918801969,
-0.0000033939661558860885
],
[
3.9588270000000017,
3.6764971755770572,
3.3555792394839616
],
[
3.9588270000000008,
1.067768365415031,
1.849429021223294
],
[
1.3196090000000018,
4.7442597289639945,
-1.5061537060204888
],
[
3.9588270000000017,
3.874685396252684,
-6.965479590481098e-8
],
[
1.3196090000000007,
1.9373426981263422,
3.355575915172601
]
] |
[
[
5.278436,
0,
3.232109875952079e-16
],
[
2.2251748839423585e-15,
5.812028094379026,
-3.3555760544821944
],
[
0,
0,
6.7111519
]
] |
[
58,
58,
58,
58,
58,
58,
13,
13
] |
[
1,
1,
1
] | -0.164368
| 0
| 0.009693
| 194
| 194
|
[
"Al",
"Ce"
] |
mp-972960
|
mp-972960
|
La2IrAu
|
# generated using pymatgen
data_La2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21642148
_cell_length_b 5.21642148
_cell_length_c 5.21642148
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2IrAu
_chemical_formula_sum 'La2 Ir1 Au1'
_cell_volume 100.36979223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37713400
_cell_length_b 7.37713400
_cell_length_c 7.37713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2IrAu
_chemical_formula_sum 'La8 Ir4 Au4'
_cell_volume 401.47916959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.25000000 0.75000000 1.0
La La1 1 0.75000000 0.25000000 0.25000000 1.0
La La2 1 0.75000000 0.75000000 0.25000000 1.0
La La3 1 0.75000000 0.75000000 0.75000000 1.0
La La4 1 0.25000000 0.25000000 0.25000000 1.0
La La5 1 0.25000000 0.25000000 0.75000000 1.0
La La6 1 0.25000000 0.75000000 0.75000000 1.0
La La7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.517553518526821,
3.194392727323461,
7.824632220000001
],
[
1.505851172842275,
1.0647975757744863,
2.6082107400000014
],
[
0,
0,
0
],
[
3.0117023456845486,
2.1295951515489735,
5.216421480000001
]
] |
[
[
4.51755351852682,
0,
2.60821074
],
[
1.5058511728422732,
4.259190303097949,
2.6082107400000005
],
[
0,
0,
5.21642148
]
] |
[
57,
57,
77,
79
] |
[
1,
1,
1
] | -0.708499
| 0
| 0.055385
| 225
| 225
|
[
"La",
"Ir",
"Au"
] |
mp-1187000
|
mp-1187000
|
Sm2GaAg
|
# generated using pymatgen
data_Sm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22834613
_cell_length_b 5.22834613
_cell_length_c 5.22834613
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaAg
_chemical_formula_sum 'Sm2 Ga1 Ag1'
_cell_volume 101.05969774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39399801
_cell_length_b 7.39399801
_cell_length_c 7.39399801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaAg
_chemical_formula_sum 'Sm8 Ga4 Ag4'
_cell_volume 404.23879191
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.527880568358056,
3.2016950542887814,
7.842519195000001
],
[
1.5092935227860191,
1.0672316847629275,
2.614173065
],
[
0,
0,
0
],
[
3.018587045572038,
2.1344633695258546,
5.228346130000001
]
] |
[
[
4.527880568358057,
0,
2.6141730650000006
],
[
1.5092935227860182,
4.268926739051708,
2.6141730650000006
],
[
0,
0,
5.22834613
]
] |
[
62,
62,
31,
47
] |
[
1,
1,
1
] | -0.427573
| 0
| 0.013082
| 225
| 225
|
[
"Ag",
"Ga",
"Sm"
] |
mp-2413
|
mp-2413
|
Ce3Al
|
# generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69245900
_cell_length_b 4.69245900
_cell_length_c 4.69245900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al
_chemical_formula_sum 'Ce3 Al1'
_cell_volume 103.32405932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.00000000 1
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69245900
_cell_length_b 4.69245900
_cell_length_c 4.69245900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al
_chemical_formula_sum 'Ce3 Al1'
_cell_volume 103.32405932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3462295,
2.3462295,
2.873302447240095e-16
],
[
2.3462295,
0,
2.3462295
],
[
-1.4366512236200475e-16,
2.3462295,
2.3462295
],
[
0,
0,
0
]
] |
[
[
4.692459,
0,
2.873302447240095e-16
],
[
-2.873302447240095e-16,
4.692459,
2.873302447240095e-16
],
[
0,
0,
4.692459
]
] |
[
58,
58,
58,
13
] |
[
1,
1,
1
] | -0.160783
| 0
| 0.013277
| 221
| 221
|
[
"Ce",
"Al"
] |
mp-1183239
|
mp-1183239
|
AcPr3
|
# generated using pymatgen
data_AcPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55095526
_cell_length_b 6.55095526
_cell_length_c 6.55095526
_cell_angle_alpha 131.91176256
_cell_angle_beta 131.91176256
_cell_angle_gamma 70.36842407
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPr3
_chemical_formula_sum 'Ac1 Pr3'
_cell_volume 152.57543486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.75000000 0.25000000 0.50000000 1
Pr Pr2 1 0.25000000 0.75000000 0.50000000 1
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AcPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33824200
_cell_length_b 5.33824200
_cell_length_c 10.70824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPr3
_chemical_formula_sum 'Ac2 Pr6'
_cell_volume 305.15086996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.75000000 1.0
Pr Pr3 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr4 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.25000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.4136936048504807,
1.1943747583130886,
1.1004644807602495
],
[
0.49097405238588687,
3.5831242749392667,
1.1004644804574344
],
[
1.9523338286181837,
2.388749516626177,
-2.175013149391158
]
] |
[
[
4.875053381082777,
0,
-2.1750131490883433
],
[
-0.9703857238464099,
4.777499033252355,
-2.175013149693973
],
[
0,
0,
6.55095526
]
] |
[
89,
59,
59,
59
] |
[
1,
1,
1
] | 0.030841
| 0
| 0.030841
| 139
| 139
|
[
"Ac",
"Pr"
] |
mp-18833
|
mp-18833
|
Sr3Cr2O8
|
# generated using pymatgen
data_Sr3Cr2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51258014
_cell_length_b 7.53655525
_cell_length_c 7.51960281
_cell_angle_alpha 44.25770149
_cell_angle_beta 43.98139562
_cell_angle_gamma 44.28168682
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cr2O8
_chemical_formula_sum 'Sr3 Cr2 O8'
_cell_volume 187.83481255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79558900 0.79888600 0.79680600 1
Sr Sr1 1 0.20436300 0.20112100 0.20323700 1
Sr Sr2 1 0.99984200 0.99996200 0.00020400 1
Cr Cr3 1 0.59359500 0.59476900 0.59390900 1
Cr Cr4 1 0.40628100 0.40525600 0.40618900 1
O O5 1 0.27368200 0.26361400 0.76758700 1
O O6 1 0.26951700 0.76558200 0.26737100 1
O O7 1 0.76803700 0.26489500 0.27227900 1
O O8 1 0.23192300 0.73492100 0.72778000 1
O O9 1 0.72629200 0.73651400 0.23245200 1
O O10 1 0.31670400 0.33075000 0.31903800 1
O O11 1 0.68388400 0.66932900 0.68031400 1
O O12 1 0.73029300 0.23440000 0.73283300 1
|
# generated using pymatgen
data_Sr3Cr2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67168445
_cell_length_b 5.67168445
_cell_length_c 20.33047908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cr2O8
_chemical_formula_sum 'Sr9 Cr6 O24'
_cell_volume 566.37276923
_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
Sr Sr0 1 0.66666667 0.33333333 0.12993100 1.0
Sr Sr1 1 0.00000000 0.00000000 0.20340233 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.33333333 0.66666667 0.46326433 1.0
Sr Sr4 1 0.66666667 0.33333333 0.53673567 1.0
Sr Sr5 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr6 1 0.00000000 0.00000000 0.79659767 1.0
Sr Sr7 1 0.33333333 0.66666667 0.87006900 1.0
Sr Sr8 1 0.33333333 0.66666667 0.66666667 1.0
Cr Cr9 1 0.33333333 0.66666667 0.26026167 1.0
Cr Cr10 1 0.33333333 0.66666667 0.07307167 1.0
Cr Cr11 1 0.00000000 0.00000000 0.59359500 1.0
Cr Cr12 1 0.00000000 0.00000000 0.40640500 1.0
Cr Cr13 1 0.66666667 0.33333333 0.92692833 1.0
Cr Cr14 1 0.66666667 0.33333333 0.73973833 1.0
O O15 1 0.16692933 0.33385867 0.10113167 1.0
O O16 1 0.16692933 0.83307067 0.10113167 1.0
O O17 1 0.66614133 0.83307067 0.10113167 1.0
O O18 1 0.00052533 0.50026267 0.23220167 1.0
O O19 1 0.49973733 0.99947467 0.23220167 1.0
O O20 1 0.00000000 0.00000000 0.32166800 1.0
O O21 1 0.66666667 0.33333333 0.01166533 1.0
O O22 1 0.49973733 0.50026267 0.23220167 1.0
O O23 1 0.83359600 0.66719200 0.43446500 1.0
O O24 1 0.83359600 0.16640400 0.43446500 1.0
O O25 1 0.33280800 0.16640400 0.43446500 1.0
O O26 1 0.66719200 0.83359600 0.56553500 1.0
O O27 1 0.16640400 0.33280800 0.56553500 1.0
O O28 1 0.66666667 0.33333333 0.65500133 1.0
O O29 1 0.33333333 0.66666667 0.34499867 1.0
O O30 1 0.16640400 0.83359600 0.56553500 1.0
O O31 1 0.50026267 0.00052533 0.76779833 1.0
O O32 1 0.50026267 0.49973733 0.76779833 1.0
O O33 1 0.99947467 0.49973733 0.76779833 1.0
O O34 1 0.33385867 0.16692933 0.89886833 1.0
O O35 1 0.83307067 0.66614133 0.89886833 1.0
O O36 1 0.33333333 0.66666667 0.98833467 1.0
O O37 1 0.00000000 0.00000000 0.67833200 1.0
O O38 1 0.83307067 0.16692933 0.89886833 1.0
|
[
[
1.4998873705770146,
0.962962052089028,
3.720223965886053
],
[
0.6819649306415609,
3.825144749797779,
1.675406151031511
],
[
5.220816039338661,
0.00018194933211747124,
5.411133632966959
],
[
3.0047766896550363,
1.9403028895556196,
-0.07569432905371519
],
[
-0.8232508650046675,
2.8477177258054476,
5.47150068584435
],
[
2.8204759066668887,
3.525919496850696,
3.1746929407069375
],
[
4.337162584591349,
1.1224262772686424,
3.2041858965093155
],
[
0.18228078538072506,
3.519785889102225,
4.2356694385519305
],
[
1.999904746657605,
1.2692354475854863,
1.1608445523277835
],
[
-0.6388667514005435,
1.2616079400575282,
2.2201406824955217
],
[
-0.20558696056237752,
3.204462908403104,
-0.49456437374338286
],
[
2.3908904138201974,
1.5832991473807443,
5.888766905005867
],
[
-2.1560964406069836,
3.6658002281261366,
2.1917747491730446
]
] |
[
[
5.221798366705168,
0,
-2.1017347127460346
],
[
-3.0397062535120325,
4.788140318869039,
-0.015305479050113533
],
[
0,
0,
7.51258014
]
] |
[
38,
38,
38,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.627203
| 0
| 0.005153
| 166
| 166
|
[
"Cr",
"O",
"Sr"
] |
mp-1078498
|
mp-1078498
|
ZnCu2SiTe4
|
# generated using pymatgen
data_ZnCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36762086
_cell_length_b 7.36762086
_cell_length_c 7.36762086
_cell_angle_alpha 131.69285629
_cell_angle_beta 131.69285629
_cell_angle_gamma 70.71456170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SiTe4
_chemical_formula_sum 'Zn1 Cu2 Si1 Te4'
_cell_volume 218.44105679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.38802900 0.87170200 0.00000000 1
Te Te5 1 0.87170200 0.38802900 0.00000000 1
Te Te6 1 0.61197100 0.61197100 0.48367300 1
Te Te7 1 0.12829800 0.12829800 0.51632700 1
|
# generated using pymatgen
data_ZnCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02942200
_cell_length_b 6.02942200
_cell_length_c 12.01746601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SiTe4
_chemical_formula_sum 'Zn2 Cu4 Si2 Te8'
_cell_volume 436.88211411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.00000000 1.0
Si Si7 1 0.00000000 0.00000000 0.50000000 1.0
Te Te8 1 0.25816350 0.25816350 0.87013450 1.0
Te Te9 1 0.74183650 0.74183650 0.87013450 1.0
Te Te10 1 0.75816350 0.24183650 0.62986550 1.0
Te Te11 1 0.24183650 0.75816350 0.62986550 1.0
Te Te12 1 0.75816350 0.75816350 0.37013450 1.0
Te Te13 1 0.24183650 0.24183650 0.37013450 1.0
Te Te14 1 0.25816350 0.74183650 0.12986550 1.0
Te Te15 1 0.74183650 0.25816350 0.12986550 1.0
|
[
[
0,
0,
0
],
[
3.849574726251914,
1.3472906831310474,
1.216668704603518
],
[
0.5456080039879522,
4.041872049393142,
1.2166687045694742
],
[
2.197591365119933,
2.6945813662620943,
-2.467141725413503
],
[
1.705458359632245,
2.0911514259386283,
-0.0010455395522924508
],
[
3.8312895763155512,
4.697743932266801,
-2.387625219064143
],
[
3.224848258723544,
0.6914188002573884,
3.6276727884976774
],
[
0.028769265808390686,
3.298011306585561,
3.6276727884647455
]
] |
[
[
5.501558087383894,
0,
-2.467141725379459
],
[
-1.1063753571440285,
5.3891627325241895,
-2.4671417254475467
],
[
0,
0,
7.36762086
]
] |
[
30,
29,
29,
14,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.389044
| 0.29
| 0
| 121
| 121
|
[
"Cu",
"Si",
"Te",
"Zn"
] |
mp-776264
|
mp-776264
|
LiFeF4
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39635408
_cell_length_b 6.39635408
_cell_length_c 5.46824345
_cell_angle_alpha 88.40371195
_cell_angle_beta 88.40371195
_cell_angle_gamma 48.28143651
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 166.91492611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05287200 0.94712800 0.75000000 1
Li Li1 1 0.94712800 0.05287200 0.25000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
F F4 1 0.75608400 0.06512200 0.97615800 1
F F5 1 0.06512200 0.75608400 0.47615800 1
F F6 1 0.65758400 0.77585000 0.69881500 1
F F7 1 0.22415000 0.34241600 0.80118500 1
F F8 1 0.77585000 0.65758400 0.19881500 1
F F9 1 0.34241600 0.22415000 0.30118500 1
F F10 1 0.93487800 0.24391600 0.52384200 1
F F11 1 0.24391600 0.93487800 0.02384200 1
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.67390600
_cell_length_b 5.23195000
_cell_length_c 5.46824345
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.74931835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li4 Fe4 F16'
_cell_volume 333.82985201
_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 0.94712800 0.75000000 1.0
Li Li1 1 0.00000000 0.05287200 0.25000000 1.0
Li Li2 1 0.50000000 0.44712800 0.75000000 1.0
Li Li3 1 0.50000000 0.55287200 0.25000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.00000000 1.0
F F8 1 0.58939700 0.65451900 0.97615800 1.0
F F9 1 0.58939700 0.34548100 0.47615800 1.0
F F10 1 0.78328300 0.55913300 0.69881500 1.0
F F11 1 0.71671700 0.05913300 0.80118500 1.0
F F12 1 0.78328300 0.44086700 0.19881500 1.0
F F13 1 0.71671700 0.94086700 0.30118500 1.0
F F14 1 0.91060300 0.15451900 0.52384200 1.0
F F15 1 0.91060300 0.84548100 0.02384200 1.0
F F16 1 0.08939700 0.15451900 0.97615800 1.0
F F17 1 0.08939700 0.84548100 0.47615800 1.0
F F18 1 0.28328300 0.05913300 0.69881500 1.0
F F19 1 0.21671700 0.55913300 0.80118500 1.0
F F20 1 0.28328300 0.94086700 0.19881500 1.0
F F21 1 0.21671700 0.44086700 0.30118500 1.0
F F22 1 0.41060300 0.65451900 0.52384200 1.0
F F23 1 0.41060300 0.34548100 0.02384200 1.0
|
[
[
0.20122895717681008,
4.099271248099964,
-0.22737943354401985
],
[
4.504884714862475,
1.3664237493666544,
-2.0647068499035917
],
[
2.353056836019642,
2.732847498733309,
2.0521338982761943
],
[
-0.06826965046770696,
5.465694997466618,
3.045848848382998
],
[
4.396823966317435,
5.335381897337019,
-1.005479416867366
],
[
1.132041342265213,
2.60253439860371,
0.5491762095885966
],
[
1.0224701659483517,
3.819509649654634,
3.0378807441806144
],
[
3.084861462837467,
4.379032846545293,
1.2432835870517127
],
[
1.6212522092018171,
1.0866621509213257,
2.8609842095006752
],
[
3.683643506090933,
1.6461853478119832,
1.0663870523717742
],
[
3.574072329774071,
2.8631605988629083,
3.5550915869637914
],
[
0.30928970572184983,
0.13031310012959907,
5.1097472134197535
]
] |
[
[
4.774383322506991,
0,
-2.1397580918306094
],
[
-0.06826965046770696,
5.465694997466618,
-0.15232819161700206
],
[
0,
0,
6.39635408
]
] |
[
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.82659
| 3.2364
| 0.004634
| 15
| 15
|
[
"Li",
"Fe",
"F"
] |
mp-1207243
|
mp-1207243
|
Sm2GaCo2
|
# generated using pymatgen
data_Sm2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49920408
_cell_length_b 5.49920408
_cell_length_c 5.49920408
_cell_angle_alpha 136.17731449
_cell_angle_beta 119.92874210
_cell_angle_gamma 77.26696229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaCo2
_chemical_formula_sum 'Sm2 Ga1 Co2'
_cell_volume 97.06060562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29351500 0.79351500 0.50000000 1
Sm Sm1 1 0.70648500 0.20648500 0.50000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.71368600 0.50000000 0.21368600 1
Co Co4 1 0.28631400 0.50000000 0.78631400 1
|
# generated using pymatgen
data_Sm2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10429200
_cell_length_b 5.50512600
_cell_length_c 8.59147001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaCo2
_chemical_formula_sum 'Sm4 Ga2 Co4'
_cell_volume 194.12121174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.20648500 1.0
Sm Sm1 1 0.00000000 0.50000000 0.79351500 1.0
Sm Sm2 1 0.50000000 0.00000000 0.70648500 1.0
Sm Sm3 1 0.50000000 0.00000000 0.29351500 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.71368600 0.00000000 1.0
Co Co7 1 0.50000000 0.28631400 0.00000000 1.0
Co Co8 1 0.00000000 0.21368600 0.50000000 1.0
Co Co9 1 0.00000000 0.78631400 0.50000000 1.0
|
[
[
3.8045842010983058,
3.2746967524120785,
7.038823035942153
],
[
1.1115721076083291,
1.3604996812164885,
2.735662600763413
],
[
0,
0,
0
],
[
2.6949167174488715,
3.3080748019306374,
4.298425243116239
],
[
2.2212395912577643,
1.3271216316979293,
5.476060393589326
]
] |
[
[
3.8078077828530303,
0,
1.5316046293717263
],
[
1.1083485258536043,
4.635196433628567,
2.7436769271187527
],
[
0,
0,
5.499204080215087
]
] |
[
62,
62,
31,
27,
27
] |
[
1,
1,
1
] | -0.329533
| 0
| 0
| 71
| 71
|
[
"Co",
"Ga",
"Sm"
] |
mp-1218819
|
mp-1218819
|
Sr2Gd2TlNi2O9
|
# generated using pymatgen
data_Sr2Gd2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.03263501
_cell_length_b 15.02858627
_cell_length_c 3.81128455
_cell_angle_alpha 82.77658194
_cell_angle_beta 82.65583348
_cell_angle_gamma 14.56758458
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Gd2TlNi2O9
_chemical_formula_sum 'Sr2 Gd2 Tl1 Ni2 O9'
_cell_volume 214.78725920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59177400 0.57859300 0.42140700 1
Sr Sr1 1 0.42140700 0.40822600 0.59177400 1
Gd Gd2 1 0.70406500 0.70262500 0.29737500 1
Gd Gd3 1 0.29737500 0.29593500 0.70406500 1
Tl Tl4 1 0.04358400 0.95641600 0.04358400 1
Ni Ni5 1 0.15010000 0.14677800 0.85322200 1
Ni Ni6 1 0.85322200 0.84990000 0.15010000 1
O O7 1 0.65327900 0.64910700 0.85019100 1
O O8 1 0.15257600 0.14980900 0.35089300 1
O O9 1 0.35089300 0.34672100 0.15257600 1
O O10 1 0.85019100 0.84742400 0.65327900 1
O O11 1 0.22130700 0.22050500 0.77949500 1
O O12 1 0.77949500 0.77869300 0.22130700 1
O O13 1 0.47922900 0.52077100 0.47922900 1
O O14 1 0.07108300 0.07158000 0.92842000 1
O O15 1 0.92842000 0.92891700 0.07108300 1
|
# generated using pymatgen
data_Sr2Gd2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36734200
_cell_length_b 5.41250400
_cell_length_c 29.57406400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Gd2TlNi2O9
_chemical_formula_sum 'Sr8 Gd8 Tl4 Ni8 O36'
_cell_volume 859.14903679
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00659050 0.41481650 1.0
Sr Sr1 1 0.50000000 0.00659050 0.08518350 1.0
Sr Sr2 1 0.00000000 0.50659050 0.91481650 1.0
Sr Sr3 1 0.50000000 0.50659050 0.58518350 1.0
Sr Sr4 1 0.50000000 0.50659050 0.41481650 1.0
Sr Sr5 1 0.00000000 0.50659050 0.08518350 1.0
Sr Sr6 1 0.50000000 0.00659050 0.91481650 1.0
Sr Sr7 1 0.00000000 0.00659050 0.58518350 1.0
Gd Gd8 1 0.00000000 0.00072000 0.29665500 1.0
Gd Gd9 1 0.50000000 0.00072000 0.20334500 1.0
Gd Gd10 1 0.00000000 0.50072000 0.79665500 1.0
Gd Gd11 1 0.50000000 0.50072000 0.70334500 1.0
Gd Gd12 1 0.50000000 0.50072000 0.29665500 1.0
Gd Gd13 1 0.00000000 0.50072000 0.20334500 1.0
Gd Gd14 1 0.50000000 0.00072000 0.79665500 1.0
Gd Gd15 1 0.00000000 0.00072000 0.70334500 1.0
Tl Tl16 1 0.50000000 0.54358400 0.00000000 1.0
Tl Tl17 1 0.50000000 0.04358400 0.50000000 1.0
Tl Tl18 1 0.00000000 0.04358400 0.00000000 1.0
Tl Tl19 1 0.00000000 0.54358400 0.50000000 1.0
Ni Ni20 1 0.50000000 0.00166100 0.35156100 1.0
Ni Ni21 1 0.00000000 0.00166100 0.14843900 1.0
Ni Ni22 1 0.50000000 0.50166100 0.85156100 1.0
Ni Ni23 1 0.00000000 0.50166100 0.64843900 1.0
Ni Ni24 1 0.00000000 0.50166100 0.35156100 1.0
Ni Ni25 1 0.50000000 0.50166100 0.14843900 1.0
Ni Ni26 1 0.00000000 0.00166100 0.85156100 1.0
Ni Ni27 1 0.50000000 0.00166100 0.64843900 1.0
O O28 1 0.24964900 0.25173500 0.34880700 1.0
O O29 1 0.25035100 0.75173500 0.34880700 1.0
O O30 1 0.24964900 0.75173500 0.15119300 1.0
O O31 1 0.25035100 0.25173500 0.15119300 1.0
O O32 1 0.50000000 0.00040100 0.27909400 1.0
O O33 1 0.00000000 0.00040100 0.22090600 1.0
O O34 1 0.50000000 0.97922900 0.00000000 1.0
O O35 1 0.50000000 0.99975150 0.42866850 1.0
O O36 1 0.00000000 0.99975150 0.07133150 1.0
O O37 1 0.24964900 0.75173500 0.84880700 1.0
O O38 1 0.25035100 0.25173500 0.84880700 1.0
O O39 1 0.24964900 0.25173500 0.65119300 1.0
O O40 1 0.25035100 0.75173500 0.65119300 1.0
O O41 1 0.50000000 0.50040100 0.77909400 1.0
O O42 1 0.00000000 0.50040100 0.72090600 1.0
O O43 1 0.50000000 0.47922900 0.50000000 1.0
O O44 1 0.50000000 0.49975150 0.92866850 1.0
O O45 1 0.00000000 0.49975150 0.57133150 1.0
O O46 1 0.74964900 0.75173500 0.34880700 1.0
O O47 1 0.75035100 0.25173500 0.34880700 1.0
O O48 1 0.74964900 0.25173500 0.15119300 1.0
O O49 1 0.75035100 0.75173500 0.15119300 1.0
O O50 1 0.00000000 0.50040100 0.27909400 1.0
O O51 1 0.50000000 0.50040100 0.22090600 1.0
O O52 1 0.00000000 0.47922900 0.00000000 1.0
O O53 1 0.00000000 0.49975150 0.42866850 1.0
O O54 1 0.50000000 0.49975150 0.07133150 1.0
O O55 1 0.74964900 0.25173500 0.84880700 1.0
O O56 1 0.75035100 0.75173500 0.84880700 1.0
O O57 1 0.74964900 0.75173500 0.65119300 1.0
O O58 1 0.75035100 0.25173500 0.65119300 1.0
O O59 1 0.00000000 0.00040100 0.77909400 1.0
O O60 1 0.50000000 0.00040100 0.72090600 1.0
O O61 1 0.00000000 0.97922900 0.50000000 1.0
O O62 1 0.00000000 0.99975150 0.92866850 1.0
O O63 1 0.50000000 0.99975150 0.57133150 1.0
|
[
[
2.1837507239991116,
2.187020047254822,
1.9995048066790702
],
[
1.5554189997278942,
1.543050893824582,
12.070629370304108
],
[
2.596800868427429,
2.6558478251593405,
5.437853262721627
],
[
1.0968846349792758,
1.118602848088994,
8.632280914176755
],
[
0.07591399432827904,
3.615150832303998,
-0.47922604985259576
],
[
0.55389356958035,
0.5548052404643127,
4.319384964427602
],
[
3.1470827355164,
3.2125316728025957,
9.750749212484372
],
[
2.4561497552830667,
0.5662620983302558,
4.159573402381873
],
[
0.5165745400225638,
2.4535554730413867,
4.1602316827796235
],
[
1.2479888547800873,
3.203172655951368,
9.909887461935758
],
[
3.18238227971382,
1.3105685305633474,
9.910575806728827
],
[
0.8162784235194855,
0.8334854647738984,
6.428081939043132
],
[
2.8749354903663655,
2.943376780667928,
7.642052237850638
],
[
1.7635873749123152,
1.968459032565103,
-0.4792260467060331
],
[
0.2621155238083272,
0.2705647924923047,
2.0756553775553948
],
[
3.424066109846192,
3.511207534892069,
11.994478799328995
]
] |
[
[
3.781035880186402,
0,
-0.4792260429446285
],
[
-0.09292888604306646,
3.7798937202054312,
-0.4792260501673961
],
[
0,
0,
15.02858627
]
] |
[
38,
38,
64,
64,
81,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.465758
| 0
| 0.035789
| 42
| 42
|
[
"Gd",
"Ni",
"O",
"Sr",
"Tl"
] |
mp-661
|
mp-661
|
AlN
|
# generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12858827
_cell_length_b 3.12858827
_cell_length_c 5.01695500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000575
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN
_chemical_formula_sum 'Al2 N2'
_cell_volume 42.52728308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66666700 0.33333300 0.49928700 1
Al Al1 1 0.33333300 0.66666700 0.99928700 1
N N2 1 0.66666700 0.33333300 0.88071300 1
N N3 1 0.33333300 0.66666700 0.38071300 1
|
# generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12858827
_cell_length_b 3.12858827
_cell_length_c 5.01695500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN
_chemical_formula_sum 'Al2 N2'
_cell_volume 42.52728549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66666667 0.33333333 0.49928700 1.0
Al Al1 1 0.33333333 0.66666667 0.99928700 1.0
N N2 1 0.66666667 0.33333333 0.88071300 1.0
N N3 1 0.33333333 0.66666667 0.38071300 1.0
|
[
[
1.0626359059016195e-16,
1.806291332196996,
2.5120545889150003
],
[
1.5642939990452875,
0.9031456660984978,
0.0035770889150004725
],
[
1.0626359059016195e-16,
1.806291332196996,
0.5984575110850007
],
[
1.5642939990452875,
0.9031456660984978,
3.1069350110850005
]
] |
[
[
3.128587998090574,
0,
8.862568498948385e-16
],
[
-1.564293999045287,
2.7094369982954936,
1.9157078053527275e-16
],
[
0,
0,
5.016955
]
] |
[
13,
13,
7,
7
] |
[
1,
1,
1
] | -1.584397
| 4.0536
| 0
| 186
| 186
|
[
"Al",
"N"
] |
mp-1215431
|
mp-1215431
|
ZnCo2
|
# generated using pymatgen
data_ZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56954454
_cell_length_b 2.56954454
_cell_length_c 6.20706500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001382
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo2
_chemical_formula_sum 'Zn1 Co2'
_cell_volume 35.49189300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.33333300 0.66666700 0.65327100 1
Co Co2 1 0.66666700 0.33333300 0.34672900 1
|
# generated using pymatgen
data_ZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56954454
_cell_length_b 2.56954454
_cell_length_c 6.20706500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo2
_chemical_formula_sum 'Zn1 Co2'
_cell_volume 35.49189803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.33333333 0.66666667 0.65327100 1.0
Co Co2 1 0.66666667 0.33333333 0.34672900 1.0
|
[
[
0,
0,
0
],
[
1.284772001624904,
0.7417636675806706,
2.152169440385
],
[
-2.4312196712320205e-16,
1.4835273351613412,
4.054895559615
]
] |
[
[
2.5695440032498085,
0,
7.278925749814948e-16
],
[
-1.2847720016249042,
2.2252910027420114,
1.5733922480887789e-16
],
[
0,
0,
6.207065
]
] |
[
30,
27,
27
] |
[
1,
1,
1
] | 0.020071
| 0
| 0.058917
| 164
| 164
|
[
"Co",
"Zn"
] |
mp-12505
|
mp-12505
|
LuAgSn
|
# generated using pymatgen
data_LuAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70233289
_cell_length_b 4.70233289
_cell_length_c 7.29512500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001256
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgSn
_chemical_formula_sum 'Lu2 Ag2 Sn2'
_cell_volume 139.69795750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.50143800 1
Lu Lu1 1 0.00000000 0.00000000 0.00143800 1
Ag Ag2 1 0.66666700 0.33333300 0.18273500 1
Ag Ag3 1 0.33333300 0.66666700 0.68273500 1
Sn Sn4 1 0.33333300 0.66666700 0.27982600 1
Sn Sn5 1 0.66666700 0.33333300 0.77982600 1
|
# generated using pymatgen
data_LuAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70233289
_cell_length_b 4.70233289
_cell_length_c 7.29512500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgSn
_chemical_formula_sum 'Lu2 Ag2 Sn2'
_cell_volume 139.69797501
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.50143800 1.0
Lu Lu1 1 0.00000000 0.00000000 0.00143800 1.0
Ag Ag2 1 0.66666667 0.33333333 0.18273500 1.0
Ag Ag3 1 0.33333333 0.66666667 0.68273500 1.0
Sn Sn4 1 0.33333333 0.66666667 0.27982600 1.0
Sn Sn5 1 0.66666667 0.33333333 0.77982600 1.0
|
[
[
0,
0,
3.6370721102499997
],
[
0,
0,
7.2846346102499995
],
[
8.701062088035895e-17,
2.714893331663075,
5.962050333125
],
[
2.3511659986443596,
1.3574466658315372,
2.314487833125001
],
[
2.3511659986443596,
1.3574466658315372,
5.25375935175
],
[
8.701062088035895e-17,
2.714893331663075,
1.6061968517499996
]
] |
[
[
4.702331997288719,
0,
1.3320622420146977e-15
],
[
-2.3511659986443605,
4.072339997494613,
2.8793484611319115e-16
],
[
0,
0,
7.295125
]
] |
[
71,
71,
47,
47,
50,
50
] |
[
1,
1,
1
] | -0.521449
| 0
| 0
| 186
| 186
|
[
"Lu",
"Ag",
"Sn"
] |
mp-5679
|
mp-5679
|
CdSO4
|
# generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84806700
_cell_length_b 4.88067700
_cell_length_c 6.60086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSO4
_chemical_formula_sum 'Cd2 S2 O8'
_cell_volume 156.18867157
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.87062500 0.76586600 0.50000000 1
Cd Cd1 1 0.12937500 0.26586600 0.00000000 1
S S2 1 0.32836800 0.22935300 0.50000000 1
S S3 1 0.67163200 0.72935300 0.00000000 1
O O4 1 0.81227500 0.60138200 0.81984300 1
O O5 1 0.18772500 0.10138200 0.68015700 1
O O6 1 0.18772500 0.10138200 0.31984300 1
O O7 1 0.81227500 0.60138200 0.18015700 1
O O8 1 0.37326400 0.66602900 0.00000000 1
O O9 1 0.62673600 0.16602900 0.50000000 1
O O10 1 0.70496900 0.03158900 0.00000000 1
O O11 1 0.29503100 0.53158900 0.50000000 1
|
# generated using pymatgen
data_CdSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84806700
_cell_length_b 4.88067700
_cell_length_c 6.60086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSO4
_chemical_formula_sum 'Cd2 S2 O8'
_cell_volume 156.18867157
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.87062500 0.76586600 0.50000000 1.0
Cd Cd1 1 0.12937500 0.26586600 0.00000000 1.0
S S2 1 0.32836800 0.22935300 0.50000000 1.0
S S3 1 0.67163200 0.72935300 0.00000000 1.0
O O4 1 0.81227500 0.60138200 0.81984300 1.0
O O5 1 0.18772500 0.10138200 0.68015700 1.0
O O6 1 0.18772500 0.10138200 0.31984300 1.0
O O7 1 0.81227500 0.60138200 0.18015700 1.0
O O8 1 0.37326400 0.66602900 0.00000000 1.0
O O9 1 0.62673600 0.16602900 0.50000000 1.0
O O10 1 0.70496900 0.03158900 0.00000000 1.0
O O11 1 0.29503100 0.53158900 0.50000000 1.0
|
[
[
4.2208483318750005,
3.7379445712820005,
3.3004325000000003
],
[
0.6272186681249999,
1.2976060712820001,
1.1786152280172106e-16
],
[
1.591950064656,
1.119397911981,
3.3004325
],
[
3.2561169353440005,
3.5597364119810004,
4.1735064926296676e-16
],
[
3.9379636224250003,
2.9351512956140002,
5.4116729641950005
],
[
0.910103377575,
0.49481279561400004,
4.489624535805
],
[
0.910103377575,
0.49481279561400004,
2.1112404641949998
],
[
3.9379636224250003,
2.9351512956140002,
1.1891920358050005
],
[
1.8096088806879997,
3.2506724216330003,
3.0985286498363067e-16
],
[
3.038458119312,
0.8103339216330001,
3.3004325000000003
],
[
3.417736944923,
0.15417570575300002,
2.1871656972421507e-16
],
[
1.4303300550769997,
2.594514205753,
3.3004325000000003
]
] |
[
[
4.848067,
0,
2.968584866800956e-16
],
[
-2.9885527328610537e-16,
4.880677,
2.9885527328610537e-16
],
[
0,
0,
6.600865
]
] |
[
48,
48,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.904003
| 3.0499
| 0.010589
| 31
| 31
|
[
"Cd",
"O",
"S"
] |
mp-569895
|
mp-569895
|
EuCl3
|
# generated using pymatgen
data_EuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56219837
_cell_length_b 7.56219837
_cell_length_c 4.23345100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000321
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCl3
_chemical_formula_sum 'Eu2 Cl6'
_cell_volume 209.66275379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Eu Eu1 1 0.66666700 0.33333300 0.75000000 1
Cl Cl2 1 0.39028400 0.30368800 0.25000000 1
Cl Cl3 1 0.91340400 0.60971600 0.25000000 1
Cl Cl4 1 0.30368800 0.91340400 0.75000000 1
Cl Cl5 1 0.60971600 0.69631200 0.75000000 1
Cl Cl6 1 0.08659600 0.39028400 0.75000000 1
Cl Cl7 1 0.69631200 0.08659600 0.25000000 1
|
# generated using pymatgen
data_EuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56219837
_cell_length_b 7.56219837
_cell_length_c 4.23345100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCl3
_chemical_formula_sum 'Eu2 Cl6'
_cell_volume 209.66276075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Eu Eu1 1 0.66666667 0.33333333 0.75000000 1.0
Cl Cl2 1 0.39028400 0.30368800 0.25000000 1.0
Cl Cl3 1 0.91340400 0.60971600 0.25000000 1.0
Cl Cl4 1 0.30368800 0.91340400 0.75000000 1.0
Cl Cl5 1 0.60971600 0.69631200 0.75000000 1.0
Cl Cl6 1 0.08659600 0.39028400 0.75000000 1.0
Cl Cl7 1 0.69631200 0.08659600 0.25000000 1.0
|
[
[
3.1750882500000017,
4.366037123360614,
2.4460753379173717e-7
],
[
1.0583627500000004,
2.183018561680307,
3.7810993073037658
],
[
3.1750882500000013,
3.9930640360604093,
4.601945792981711
],
[
3.17508825,
0.5671220261018028,
4.938221438160231
],
[
1.0583627500000017,
4.560186062162213,
1.977968861141941
],
[
1.0583627500000008,
2.5559916489805103,
-0.8208462410704099
],
[
1.0583627500000021,
5.981933658939116,
-1.1571218862489299
],
[
3.175088250000001,
1.9888696228787066,
1.8031306907693583
]
] |
[
[
4.233451,
0,
2.5922411082485806e-16
],
[
2.5073509603277258e-15,
6.54905568504092,
-3.781098818088699
],
[
0,
0,
7.56219837
]
] |
[
63,
63,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.307004
| 0
| 0
| 176
| 176
|
[
"Eu",
"Cl"
] |
mp-1208893
|
mp-1208893
|
Sn7(SI3)2
|
# generated using pymatgen
data_Sn7(SI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66401694
_cell_length_b 7.66401694
_cell_length_c 17.98022560
_cell_angle_alpha 69.60902004
_cell_angle_beta 69.60902004
_cell_angle_gamma 33.87883683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7(SI3)2
_chemical_formula_sum 'Sn7 S2 I6'
_cell_volume 548.27614382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.60074900 0.60074900 0.05237400 1
Sn Sn1 1 0.39925100 0.39925100 0.94762600 1
Sn Sn2 1 0.62506800 0.62506800 0.52678400 1
Sn Sn3 1 0.37493200 0.37493200 0.47321600 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.78056800 0.78056800 0.27864300 1
Sn Sn6 1 0.21943200 0.21943200 0.72135700 1
S S7 1 0.80488000 0.80488000 0.41948600 1
S S8 1 0.19512000 0.19512000 0.58051400 1
I I9 1 0.24900000 0.24900000 0.11921700 1
I I10 1 0.75100000 0.75100000 0.88078300 1
I I11 1 0.44682600 0.44682600 0.24060200 1
I I12 1 0.55317400 0.55317400 0.75939800 1
I I13 1 0.88604200 0.88604200 0.62531700 1
I I14 1 0.11395800 0.11395800 0.37468300 1
|
# generated using pymatgen
data_Sn7(SI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.66300199
_cell_length_b 4.46598200
_cell_length_c 17.98022560
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.36002340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7(SI3)2
_chemical_formula_sum 'Sn14 S4 I12'
_cell_volume 1096.55228640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.10074900 0.50000000 0.94762600 1.0
Sn Sn1 1 0.89925100 0.50000000 0.05237400 1.0
Sn Sn2 1 0.12506800 0.50000000 0.47321600 1.0
Sn Sn3 1 0.87493200 0.50000000 0.52678400 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.28056800 0.50000000 0.72135700 1.0
Sn Sn6 1 0.71943200 0.50000000 0.27864300 1.0
Sn Sn7 1 0.60074900 0.00000000 0.94762600 1.0
Sn Sn8 1 0.39925100 0.00000000 0.05237400 1.0
Sn Sn9 1 0.62506800 0.00000000 0.47321600 1.0
Sn Sn10 1 0.37493200 0.00000000 0.52678400 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.78056800 0.00000000 0.72135700 1.0
Sn Sn13 1 0.21943200 0.00000000 0.27864300 1.0
S S14 1 0.80488000 0.00000000 0.58051400 1.0
S S15 1 0.19512000 0.00000000 0.41948600 1.0
S S16 1 0.30488000 0.50000000 0.58051400 1.0
S S17 1 0.69512000 0.50000000 0.41948600 1.0
I I18 1 0.24900000 0.00000000 0.88078300 1.0
I I19 1 0.75100000 0.00000000 0.11921700 1.0
I I20 1 0.94682600 0.50000000 0.75939800 1.0
I I21 1 0.05317400 0.50000000 0.24060200 1.0
I I22 1 0.88604200 0.00000000 0.37468300 1.0
I I23 1 0.11395800 0.00000000 0.62531700 1.0
I I24 1 0.74900000 0.50000000 0.88078300 1.0
I I25 1 0.25100000 0.50000000 0.11921700 1.0
I I26 1 0.44682600 0.00000000 0.75939800 1.0
I I27 1 0.55317400 0.00000000 0.24060200 1.0
I I28 1 0.38604200 0.50000000 0.37468300 1.0
I I29 1 0.61395800 0.50000000 0.62531700 1.0
|
[
[
4.277232424122557,
5.464273539307038,
1.713115184149983
],
[
2.317893051598817,
1.8592333379406154,
16.422211120673172
],
[
3.250793143693161,
1.633727914176406,
9.418770498678132
],
[
3.344332332028212,
5.689778963071245,
8.716555806145022
],
[
0,
0,
0
],
[
3.80287919523318,
1.1733795953794959,
5.27416604107541
],
[
2.7922462804881945,
6.150127281868158,
12.861160263747742
],
[
5.667940177959006,
7.109323595115668,
8.184349548425068
],
[
0.9271852977623676,
0.21418328213198565,
9.950976756398083
],
[
1.9322606561783384,
2.8033139329934875,
2.4057040600536808
],
[
4.662864819543035,
4.520192944254165,
15.72962224476947
],
[
3.8551950189494515,
6.340296784949646,
4.881422200558544
],
[
2.739930456771922,
0.9832100922980039,
13.25390410426461
],
[
5.228984104541583,
4.413137920722556,
11.47966790233528
],
[
1.3661413711797907,
2.9103689565250948,
6.655658402487872
]
] |
[
[
4.426879788872398,
0,
0.5896868104741938
],
[
2.168245686848976,
7.323506877247653,
0.6341240548773616
],
[
0,
0,
16.911515439471597
]
] |
[
50,
50,
50,
50,
50,
50,
50,
16,
16,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.559571
| 0.2026
| 0.078268
| 12
| 12
|
[
"I",
"S",
"Sn"
] |
mp-1221198
|
mp-1221198
|
Na4AgCl5
|
# generated using pymatgen
data_Na4AgCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60807036
_cell_length_b 10.60807036
_cell_length_c 10.60807036
_cell_angle_alpha 158.14885262
_cell_angle_beta 149.01085669
_cell_angle_gamma 38.24056960
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4AgCl5
_chemical_formula_sum 'Na4 Ag1 Cl5'
_cell_volume 228.43420219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59974100 0.59974100 0.00000000 1
Na Na1 1 0.20007000 0.20007000 0.00000000 1
Na Na2 1 0.79993000 0.79993000 0.00000000 1
Na Na3 1 0.40025900 0.40025900 0.00000000 1
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.29997800 0.79997800 0.50000000 1
Cl Cl6 1 0.89935400 0.39935400 0.50000000 1
Cl Cl7 1 0.50000000 0.00000000 0.50000000 1
Cl Cl8 1 0.10064600 0.60064600 0.50000000 1
Cl Cl9 1 0.70002200 0.20002200 0.50000000 1
|
# generated using pymatgen
data_Na4AgCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02117400
_cell_length_b 5.66783000
_cell_length_c 20.04571001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4AgCl5
_chemical_formula_sum 'Na8 Ag2 Cl10'
_cell_volume 456.86840505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40025900 1.0
Na Na1 1 0.50000000 0.50000000 0.29993000 1.0
Na Na2 1 0.00000000 0.00000000 0.20007000 1.0
Na Na3 1 0.50000000 0.50000000 0.09974100 1.0
Na Na4 1 0.50000000 0.50000000 0.90025900 1.0
Na Na5 1 0.00000000 0.00000000 0.79993000 1.0
Na Na6 1 0.50000000 0.50000000 0.70007000 1.0
Na Na7 1 0.00000000 0.00000000 0.59974100 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl10 1 0.00000000 0.50000000 0.20002200 1.0
Cl Cl11 1 0.50000000 0.00000000 0.10064600 1.0
Cl Cl12 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.39935400 1.0
Cl Cl14 1 0.50000000 0.00000000 0.29997800 1.0
Cl Cl15 1 0.50000000 0.00000000 0.70002200 1.0
Cl Cl16 1 0.00000000 0.50000000 0.60064600 1.0
Cl Cl17 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl18 1 0.50000000 0.00000000 0.89935400 1.0
Cl Cl19 1 0.00000000 0.50000000 0.79997800 1.0
|
[
[
1.463350060602102,
2.183017029290682,
7.580844797530874
],
[
2.924550388567001,
4.362827100053952,
4.542482604177876
],
[
0.7314574978318106,
1.0911840009848277,
3.78929547778314
],
[
2.1926578257967093,
3.2709940717481003,
0.7509332844301428
],
[
0,
0,
0
],
[
0.5851424230627966,
3.8179277589713694,
3.0313142529054886
],
[
2.3421060993243668,
0.5489244012751499,
1.5251459594225554
],
[
3.8021474727892772,
2.7270055505193906,
9.088850194113453
],
[
1.313901787074444,
4.905086699763632,
6.80663212253846
],
[
3.0708654633360144,
1.6360833420674108,
5.300463829055528
]
] |
[
[
3.948287059179744,
0,
-0.7621480537341055
],
[
-0.29227917278093296,
5.454011101038781,
-1.5141442243048762
],
[
0,
0,
10.608070359999997
]
] |
[
11,
11,
11,
11,
47,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.834306
| 2.7446
| 0.000156
| 71
| 71
|
[
"Ag",
"Cl",
"Na"
] |
mp-1104298
|
mp-1104298
|
NaCaSiO4
|
# generated using pymatgen
data_NaCaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15836200
_cell_length_b 5.40832800
_cell_length_c 5.44929022
_cell_angle_alpha 63.28035092
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiO4
_chemical_formula_sum 'Na2 Ca2 Si2 O8'
_cell_volume 188.44026974
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71937800 0.65862200 1
Na Na1 1 0.25000000 0.28062200 0.34137800 1
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
Si Si4 1 0.25000000 0.62283600 0.66785300 1
Si Si5 1 0.75000000 0.37716400 0.33214700 1
O O6 1 0.25000000 0.28943000 0.76662600 1
O O7 1 0.75000000 0.71057000 0.23337400 1
O O8 1 0.75000000 0.19592500 0.66725500 1
O O9 1 0.25000000 0.80407500 0.33274500 1
O O10 1 0.44027900 0.71174400 0.78442900 1
O O11 1 0.94027900 0.28825600 0.21557100 1
O O12 1 0.55972100 0.28825600 0.21557100 1
O O13 1 0.05972100 0.71174400 0.78442900 1
|
# generated using pymatgen
data_NaCaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40832800
_cell_length_b 7.15836200
_cell_length_c 5.44929022
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.71964908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiO4
_chemical_formula_sum 'Na2 Ca2 Si2 O8'
_cell_volume 188.44026982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28062200 0.25000000 0.65862200 1.0
Na Na1 1 0.71937800 0.75000000 0.34137800 1.0
Ca Ca2 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1.0
Si Si4 1 0.37716400 0.75000000 0.66785300 1.0
Si Si5 1 0.62283600 0.25000000 0.33214700 1.0
O O6 1 0.71057000 0.75000000 0.76662600 1.0
O O7 1 0.28943000 0.25000000 0.23337400 1.0
O O8 1 0.80407500 0.25000000 0.66725500 1.0
O O9 1 0.19592500 0.75000000 0.33274500 1.0
O O10 1 0.28825600 0.55972100 0.78442900 1.0
O O11 1 0.71174400 0.05972100 0.21557100 1.0
O O12 1 0.71174400 0.44027900 0.21557100 1.0
O O13 1 0.28825600 0.94027900 0.78442900 1.0
|
[
[
-0.0960196288201516,
3.20577672412966,
1.7895905000000003
],
[
3.0542086282459957,
1.6616232778891917,
5.3687715
],
[
-5.3952221088866336e-33,
1.0718046648591415e-32,
3.579181
],
[
0,
0,
0
],
[
0.4034939398415486,
3.2507076935482964,
5.3687715
],
[
2.5546950595842954,
1.6166923084705556,
1.7895905000000003
],
[
1.964655365505836,
3.7314753939477048,
5.368771500000001
],
[
0.9935336339200065,
1.1359246080711476,
1.7895905000000003
],
[
2.7138338377718916,
3.247796988347089,
1.7895905000000005
],
[
0.24435516165395232,
1.619603013671763,
5.3687715
],
[
-0.362977090113385,
3.8181297161836456,
4.006685537002
],
[
3.3211660895392283,
1.0492702858352059,
0.4275045370020005
],
[
3.3211660895392283,
1.0492702858352059,
3.151676462998
],
[
-0.36297709011338525,
3.818129716183646,
6.730857462998
]
] |
[
[
5.408328,
0,
3.3116457869695034e-16
],
[
-2.4501390005741563,
4.867400002018852,
3.336727912773988e-16
],
[
0,
0,
7.158362
]
] |
[
11,
11,
20,
20,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.821646
| 0.119
| 0.073486
| 11
| 11
|
[
"Ca",
"Na",
"O",
"Si"
] |
mp-979950
|
mp-979950
|
AcYbMg2
|
# generated using pymatgen
data_AcYbMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72397707
_cell_length_b 5.72397707
_cell_length_c 5.72397707
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbMg2
_chemical_formula_sum 'Ac1 Yb1 Mg2'
_cell_volume 132.61072752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcYbMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09492600
_cell_length_b 8.09492600
_cell_length_c 8.09492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbMg2
_chemical_formula_sum 'Ac4 Yb4 Mg8'
_cell_volume 530.44291068
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.3047397021997456,
2.336803853481852,
5.723977069999999
],
[
0,
0,
0
],
[
4.9571095532996186,
3.505205780222777,
8.585965604999998
],
[
1.6523698510998728,
1.1684019267409251,
2.8619885350000005
]
] |
[
[
4.957109553299619,
0,
2.8619885349999983
],
[
1.6523698510998728,
4.673607706963702,
2.861988534999999
],
[
0,
0,
5.72397707
]
] |
[
89,
70,
12,
12
] |
[
1,
1,
1
] | -0.075152
| 0
| 0
| 225
| 225
|
[
"Ac",
"Yb",
"Mg"
] |
mp-12457
|
mp-12457
|
LuCuS2
|
# generated using pymatgen
data_LuCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89388400
_cell_length_b 6.20270400
_cell_length_c 13.15180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuS2
_chemical_formula_sum 'Lu4 Cu4 S8'
_cell_volume 317.65029439
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.50285300 0.13361000 1
Lu Lu1 1 0.75000000 0.49714700 0.86639000 1
Lu Lu2 1 0.75000000 0.00285300 0.36639000 1
Lu Lu3 1 0.25000000 0.99714700 0.63361000 1
Cu Cu4 1 0.25000000 0.12089200 0.95363200 1
Cu Cu5 1 0.75000000 0.62089200 0.54636800 1
Cu Cu6 1 0.75000000 0.87910800 0.04636800 1
Cu Cu7 1 0.25000000 0.37910800 0.45363200 1
S S8 1 0.25000000 0.26450300 0.79266000 1
S S9 1 0.75000000 0.73549700 0.20734000 1
S S10 1 0.75000000 0.76450300 0.70734000 1
S S11 1 0.25000000 0.23549700 0.29266000 1
S S12 1 0.25000000 0.74089300 0.95931900 1
S S13 1 0.25000000 0.75910700 0.45931900 1
S S14 1 0.75000000 0.24089300 0.54068100 1
S S15 1 0.75000000 0.25910700 0.04068100 1
|
# generated using pymatgen
data_LuCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89388400
_cell_length_b 6.20270400
_cell_length_c 13.15180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuS2
_chemical_formula_sum 'Lu4 Cu4 S8'
_cell_volume 317.65029439
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.50285300 0.13361000 1.0
Lu Lu1 1 0.75000000 0.49714700 0.86639000 1.0
Lu Lu2 1 0.75000000 0.00285300 0.36639000 1.0
Lu Lu3 1 0.25000000 0.99714700 0.63361000 1.0
Cu Cu4 1 0.25000000 0.12089200 0.95363200 1.0
Cu Cu5 1 0.75000000 0.62089200 0.54636800 1.0
Cu Cu6 1 0.75000000 0.87910800 0.04636800 1.0
Cu Cu7 1 0.25000000 0.37910800 0.45363200 1.0
S S8 1 0.25000000 0.26450300 0.79266000 1.0
S S9 1 0.75000000 0.73549700 0.20734000 1.0
S S10 1 0.75000000 0.76450300 0.70734000 1.0
S S11 1 0.25000000 0.23549700 0.29266000 1.0
S S12 1 0.25000000 0.74089300 0.95931900 1.0
S S13 1 0.25000000 0.75910700 0.45931900 1.0
S S14 1 0.75000000 0.24089300 0.54068100 1.0
S S15 1 0.75000000 0.25910700 0.04068100 1.0
|
[
[
0.9734709999999998,
3.119048314512,
1.7572119980000003
],
[
2.920413,
3.083655685488,
11.394588002
],
[
2.920413,
0.017696314512,
4.818688002
],
[
0.9734709999999996,
6.185007685487999,
8.333111998
],
[
0.973471,
0.749857291968,
12.5419773376
],
[
2.9204129999999995,
3.851209291968,
7.1857226624
],
[
2.9204129999999995,
5.452846708032,
0.6098226624000005
],
[
0.9734709999999999,
2.351494708032,
5.9660773376
],
[
0.9734709999999999,
1.6406338161119998,
10.424905788
],
[
2.9204129999999995,
4.562070183887999,
2.7268942120000004
],
[
2.9204129999999995,
4.741985816112,
9.302794212
],
[
0.9734709999999999,
1.4607181838880001,
3.849005788
],
[
0.9734709999999996,
4.595539974672,
12.6167716242
],
[
0.9734709999999996,
4.708516025328,
6.0408716242
],
[
2.920413,
1.494187974672,
7.1109283757999995
],
[
2.920413,
1.6071640253279997,
0.5350283758000003
]
] |
[
[
3.893884,
0,
2.384316288425546e-16
],
[
-3.798060799829242e-16,
6.202704,
3.798060799829242e-16
],
[
0,
0,
13.1518
]
] |
[
71,
71,
71,
71,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.61585
| 1.7032
| 0.00418
| 62
| 62
|
[
"Cu",
"Lu",
"S"
] |
mp-862772
|
mp-862772
|
CsNd2CuSe4
|
# generated using pymatgen
data_CsNd2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78658566
_cell_length_b 7.78658566
_cell_length_c 14.77148800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.17100054
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNd2CuSe4
_chemical_formula_sum 'Cs2 Nd4 Cu2 Se8'
_cell_volume 472.33147027
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89387200 0.10612800 0.25000000 1
Cs Cs1 1 0.10612800 0.89387200 0.75000000 1
Nd Nd2 1 0.63447500 0.36552500 0.06163400 1
Nd Nd3 1 0.36552500 0.63447500 0.56163400 1
Nd Nd4 1 0.36552500 0.63447500 0.93836600 1
Nd Nd5 1 0.63447500 0.36552500 0.43836600 1
Cu Cu6 1 0.16437100 0.83562900 0.25000000 1
Cu Cu7 1 0.83562900 0.16437100 0.75000000 1
Se Se8 1 0.74034800 0.25965200 0.61103700 1
Se Se9 1 0.25965200 0.74034800 0.11103700 1
Se Se10 1 0.25965200 0.74034800 0.38896300 1
Se Se11 1 0.74034800 0.25965200 0.88896300 1
Se Se12 1 0.00000000 0.00000000 0.00000000 1
Se Se13 1 0.00000000 0.00000000 0.50000000 1
Se Se14 1 0.57721300 0.42278700 0.25000000 1
Se Se15 1 0.42278700 0.57721300 0.75000000 1
|
# generated using pymatgen
data_CsNd2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27020400
_cell_length_b 14.97628201
_cell_length_c 14.77148800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNd2CuSe4
_chemical_formula_sum 'Cs4 Nd8 Cu4 Se16'
_cell_volume 944.66294145
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.10612800 0.75000000 1.0
Cs Cs1 1 0.50000000 0.39387200 0.25000000 1.0
Cs Cs2 1 0.50000000 0.60612800 0.75000000 1.0
Cs Cs3 1 0.00000000 0.89387200 0.25000000 1.0
Nd Nd4 1 0.00000000 0.36552500 0.56163400 1.0
Nd Nd5 1 0.50000000 0.13447500 0.06163400 1.0
Nd Nd6 1 0.50000000 0.13447500 0.43836600 1.0
Nd Nd7 1 0.00000000 0.36552500 0.93836600 1.0
Nd Nd8 1 0.50000000 0.86552500 0.56163400 1.0
Nd Nd9 1 0.00000000 0.63447500 0.06163400 1.0
Nd Nd10 1 0.00000000 0.63447500 0.43836600 1.0
Nd Nd11 1 0.50000000 0.86552500 0.93836600 1.0
Cu Cu12 1 0.50000000 0.33562900 0.75000000 1.0
Cu Cu13 1 0.00000000 0.16437100 0.25000000 1.0
Cu Cu14 1 0.00000000 0.83562900 0.75000000 1.0
Cu Cu15 1 0.50000000 0.66437100 0.25000000 1.0
Se Se16 1 0.00000000 0.25965200 0.11103700 1.0
Se Se17 1 0.50000000 0.24034800 0.61103700 1.0
Se Se18 1 0.50000000 0.24034800 0.88896300 1.0
Se Se19 1 0.00000000 0.25965200 0.38896300 1.0
Se Se20 1 0.00000000 0.00000000 0.50000000 1.0
Se Se21 1 0.00000000 0.00000000 0.00000000 1.0
Se Se22 1 0.00000000 0.42278700 0.75000000 1.0
Se Se23 1 0.50000000 0.07721300 0.25000000 1.0
Se Se24 1 0.50000000 0.75965200 0.11103700 1.0
Se Se25 1 0.00000000 0.74034800 0.61103700 1.0
Se Se26 1 0.00000000 0.74034800 0.88896300 1.0
Se Se27 1 0.50000000 0.75965200 0.38896300 1.0
Se Se28 1 0.50000000 0.50000000 0.50000000 1.0
Se Se29 1 0.50000000 0.50000000 0.00000000 1.0
Se Se30 1 0.50000000 0.92278700 0.75000000 1.0
Se Se31 1 0.00000000 0.57721300 0.25000000 1.0
|
[
[
1.067212219820407e-16,
1.5894028567962162,
11.078616
],
[
2.135102001130399,
5.898738146502708,
3.6928720000000013
],
[
-1.8029615984317533e-16,
5.474205480461677,
13.861062108608001
],
[
2.1351020011303996,
2.013935522837246,
6.475318108608003
],
[
2.1351020011303996,
2.013935522837246,
0.9104258913920004
],
[
-1.8029615984317533e-16,
5.474205480461677,
8.296169891392001
],
[
2.1351020011303996,
5.026474553592428,
11.078616
],
[
3.721356812419595e-16,
2.4616664497064944,
3.6928720000000004
],
[
7.857368724442695e-17,
3.888621575577143,
5.745562286944
],
[
2.1351020011303996,
3.599519427721779,
13.131306286944001
],
[
2.1351020011303996,
3.599519427721779,
9.025925713056
],
[
7.857368724442695e-17,
3.888621575577143,
1.6401817130560012
],
[
0,
0,
0
],
[
0,
0,
7.385744
],
[
4.557210341459571e-16,
6.331777340723484,
11.078616
],
[
2.135102001130399,
1.156363662575439,
3.692872000000001
]
] |
[
[
4.270204002260798,
0,
1.2096503437850317e-15
],
[
-2.1351020011303987,
7.488141003298923,
4.76790860240284e-16
],
[
0,
0,
14.771488
]
] |
[
55,
55,
60,
60,
60,
60,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.728577
| 0.9644
| 0
| 63
| 63
|
[
"Cs",
"Cu",
"Nd",
"Se"
] |
mp-20478
|
mp-20478
|
LuTiSi
|
# generated using pymatgen
data_LuTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98145300
_cell_length_b 3.98145300
_cell_length_c 7.41293500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTiSi
_chemical_formula_sum 'Lu2 Ti2 Si2'
_cell_volume 117.50960834
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.34400800 1
Lu Lu1 1 0.50000000 0.00000000 0.65599200 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.75410700 1
Si Si5 1 0.50000000 0.00000000 0.24589300 1
|
# generated using pymatgen
data_LuTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98145300
_cell_length_b 3.98145300
_cell_length_c 7.41293500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTiSi
_chemical_formula_sum 'Lu2 Ti2 Si2'
_cell_volume 117.50960834
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.34400800 1.0
Lu Lu1 1 0.50000000 0.00000000 0.65599200 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.75410700 1.0
Si Si5 1 0.50000000 0.00000000 0.24589300 1.0
|
[
[
-1.2189684181014067e-16,
1.9907265,
2.55010894348
],
[
1.9907265,
0,
4.86282605652
],
[
0,
0,
0
],
[
1.9907264999999998,
1.9907265,
2.4379368362028133e-16
],
[
-1.2189684181014067e-16,
1.9907265,
5.590146174045
],
[
1.9907265,
0,
1.8227888259550002
]
] |
[
[
3.981453,
0,
2.4379368362028133e-16
],
[
-2.4379368362028133e-16,
3.981453,
2.4379368362028133e-16
],
[
0,
0,
7.412935
]
] |
[
71,
71,
22,
22,
14,
14
] |
[
1,
1,
1
] | -0.64763
| 0
| 0
| 129
| 129
|
[
"Lu",
"Si",
"Ti"
] |
mp-1221979
|
mp-1221979
|
Mn(InTe2)2
|
# generated using pymatgen
data_Mn(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69943245
_cell_length_b 7.69943245
_cell_length_c 7.69943245
_cell_angle_alpha 131.60903476
_cell_angle_beta 131.60903476
_cell_angle_gamma 70.84721931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(InTe2)2
_chemical_formula_sum 'Mn1 In2 Te4'
_cell_volume 249.91184922
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
Te Te3 1 0.83542500 0.38354500 0.98505800 1
Te Te4 1 0.39848700 0.85036700 0.01494200 1
Te Te5 1 0.14963300 0.16457500 0.54812000 1
Te Te6 1 0.61645500 0.60151300 0.45188000 1
|
# generated using pymatgen
data_Mn(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31124200
_cell_length_b 6.31124200
_cell_length_c 12.54836599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(InTe2)2
_chemical_formula_sum 'Mn2 In4 Te8'
_cell_volume 499.82369779
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.75000000 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.50000000 0.00000000 0.25000000 1.0
In In4 1 0.50000000 0.50000000 0.50000000 1.0
In In5 1 0.00000000 0.50000000 0.75000000 1.0
Te Te6 1 0.73341100 0.28153100 0.11695600 1.0
Te Te7 1 0.26658900 0.71846900 0.11695600 1.0
Te Te8 1 0.21846900 0.23341100 0.38304400 1.0
Te Te9 1 0.78153100 0.76658900 0.38304400 1.0
Te Te10 1 0.23341100 0.78153100 0.61695600 1.0
Te Te11 1 0.76658900 0.21846900 0.61695600 1.0
Te Te12 1 0.71846900 0.73341100 0.88304400 1.0
Te Te13 1 0.28153100 0.26658900 0.88304400 1.0
|
[
[
4.027048486506374,
1.4095675369978655,
1.2630466361937227
],
[
0,
0,
0
],
[
0.5675159729191027,
4.228702610993598,
1.2630466357512407
],
[
3.8210476697738756,
4.794598870937058,
-2.55959725658809
],
[
1.8482405514847335,
2.162530323911385,
-0.22186874879535562
],
[
0.16230080547998826,
3.3914927915287896,
3.955476291435985
],
[
3.357539892112356,
0.9279183096056949,
3.8781762578373864
]
] |
[
[
5.756814743300009,
0,
-2.5866695885850355
],
[
-1.162250283874533,
5.638270147991465,
-2.5866695894700023
],
[
0,
0,
7.69943245
]
] |
[
25,
49,
49,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.516238
| 0.3445
| 0
| 82
| 82
|
[
"In",
"Mn",
"Te"
] |
mp-1220994
|
mp-1220994
|
NaEuSe2
|
# generated using pymatgen
data_NaEuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28176491
_cell_length_b 5.97120400
_cell_length_c 4.28176491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuSe2
_chemical_formula_sum 'Na1 Eu1 Se2'
_cell_volume 109.47313245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.00000000 0.50000000 0.00000000 1
Se Se3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NaEuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28176491
_cell_length_b 4.28176491
_cell_length_c 5.97120400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuSe2
_chemical_formula_sum 'Na1 Eu1 Se2'
_cell_volume 109.47313269
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Se Se2 1 0.00000000 0.00000000 0.50000000 1.0
Se Se3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.140882455,
2.140882455,
2.9856020000000005
],
[
-2.6218248458664773e-16,
4.28176491,
2.9856020000000005
],
[
2.140882455,
2.140882455,
2.6218248458664773e-16
]
] |
[
[
4.28176491,
0,
2.6218248458664773e-16
],
[
-2.6218248458664773e-16,
4.28176491,
2.6218248458664773e-16
],
[
0,
0,
5.971204
]
] |
[
11,
63,
34,
34
] |
[
1,
1,
1
] | -1.606693
| 0
| 0.054545
| 123
| 123
|
[
"Eu",
"Na",
"Se"
] |
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