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-1206820
|
mp-1206820
|
HoRu3C
|
# generated using pymatgen
data_HoRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15430200
_cell_length_b 4.15430200
_cell_length_c 4.15430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoRu3C
_chemical_formula_sum 'Ho1 Ru3 C1'
_cell_volume 71.69587908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ru Ru1 1 0.50000000 0.00000000 0.00000000 1
Ru Ru2 1 0.00000000 0.50000000 0.00000000 1
Ru Ru3 1 0.00000000 0.00000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15430200
_cell_length_b 4.15430200
_cell_length_c 4.15430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoRu3C
_chemical_formula_sum 'Ho1 Ru3 C1'
_cell_volume 71.69587908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru2 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru3 1 0.00000000 0.00000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.077151,
2.077151,
2.0771510000000006
],
[
2.077151,
0,
1.271888161747862e-16
],
[
-1.271888161747862e-16,
2.077151,
1.271888161747862e-16
],
[
0,
0,
2.077151
],
[
0,
0,
0
]
] |
[
[
4.154302,
0,
2.543776323495724e-16
],
[
-2.543776323495724e-16,
4.154302,
2.543776323495724e-16
],
[
0,
0,
4.154302
]
] |
[
67,
44,
44,
44,
6
] |
[
1,
1,
1
] | -0.23078
| 0
| 0
| 221
| 221
|
[
"C",
"Ho",
"Ru"
] |
mp-1184500
|
mp-1184500
|
Gd2ZnHg
|
# generated using pymatgen
data_Gd2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20891059
_cell_length_b 5.20891059
_cell_length_c 5.20891059
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2ZnHg
_chemical_formula_sum 'Gd2 Zn1 Hg1'
_cell_volume 99.93686248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Gd Gd1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36651200
_cell_length_b 7.36651200
_cell_length_c 7.36651200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2ZnHg
_chemical_formula_sum 'Gd8 Zn4 Hg4'
_cell_volume 399.74745016
_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 0.75000000 0.25000000 0.25000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5036829656605963,
1.0632644217733067,
2.6044552950000015
],
[
4.511048896981788,
3.189793265319919,
7.813365885
],
[
3.0073659313211913,
2.126528843546613,
5.20891059
],
[
0,
0,
0
]
] |
[
[
4.511048896981789,
0,
2.6044552949999997
],
[
1.5036829656605954,
4.253057687093225,
2.6044552949999997
],
[
0,
0,
5.20891059
]
] |
[
64,
64,
30,
80
] |
[
1,
1,
1
] | -0.418995
| 0
| 0.022378
| 225
| 225
|
[
"Gd",
"Hg",
"Zn"
] |
mp-1224289
|
mp-1224289
|
HfTaCN
|
# generated using pymatgen
data_HfTaCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55373467
_cell_length_b 5.55373467
_cell_length_c 5.55373434
_cell_angle_alpha 33.42226271
_cell_angle_beta 33.42226271
_cell_angle_gamma 33.42225157
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaCN
_chemical_formula_sum 'Hf1 Ta1 C1 N1'
_cell_volume 46.28047529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74707700 0.74707700 0.74707700 1
Ta Ta1 1 0.25366100 0.25366100 0.25366100 1
C C2 1 0.99752600 0.99752600 0.99752600 1
N N3 1 0.50173600 0.50173600 0.50173600 1
|
# generated using pymatgen
data_HfTaCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19391447
_cell_length_b 3.19391447
_cell_length_c 15.71599301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaCN
_chemical_formula_sum 'Hf3 Ta3 C3 N3'
_cell_volume 138.84141207
_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
Hf Hf0 1 0.00000000 0.00000000 0.25292300 1.0
Hf Hf1 1 0.66666667 0.33333333 0.58625633 1.0
Hf Hf2 1 0.33333333 0.66666667 0.91958967 1.0
Ta Ta3 1 0.66666667 0.33333333 0.07967233 1.0
Ta Ta4 1 0.33333333 0.66666667 0.41300567 1.0
Ta Ta5 1 0.00000000 0.00000000 0.74633900 1.0
C C6 1 0.00000000 0.00000000 0.00247400 1.0
C C7 1 0.66666667 0.33333333 0.33580733 1.0
C C8 1 0.33333333 0.66666667 0.66914067 1.0
N N9 1 0.33333333 0.66666667 0.16493067 1.0
N N10 1 0.00000000 0.00000000 0.49826400 1.0
N N11 1 0.66666667 0.33333333 0.83159733 1.0
|
[
[
3.324997124069884,
2.035143353137808,
5.58623110319061
],
[
1.1289627380961949,
0.6910084209529804,
1.793360976357716
],
[
4.4396642932186845,
2.717401832049635,
1.8734737279896665
],
[
2.2330640041686833,
1.366799788281464,
3.669531078317341
]
] |
[
[
3.0590252969521647,
0,
0.9183990751710663
],
[
1.391649966869214,
2.724141357768755,
0.9183990751710663
],
[
0,
0,
5.55373434
]
] |
[
72,
73,
6,
7
] |
[
1,
1,
1
] | -1.198159
| 0
| 0.054244
| 160
| 160
|
[
"C",
"Hf",
"N",
"Ta"
] |
mp-1183059
|
mp-1183059
|
Ac3Yb
|
# generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56856600
_cell_length_b 5.56856600
_cell_length_c 5.56856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Yb
_chemical_formula_sum 'Ac3 Yb1'
_cell_volume 172.67525824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ac Ac1 1 0.50000000 0.00000000 0.50000000 1
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56856600
_cell_length_b 5.56856600
_cell_length_c 5.56856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Yb
_chemical_formula_sum 'Ac3 Yb1'
_cell_volume 172.67525824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ac Ac1 1 0.50000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.704881631935195e-16,
2.784283,
2.784283
],
[
2.784283,
0,
2.784283
],
[
2.784283,
2.784283,
3.40976326387039e-16
],
[
0,
0,
0
]
] |
[
[
5.568566,
0,
3.40976326387039e-16
],
[
-3.40976326387039e-16,
5.568566,
3.40976326387039e-16
],
[
0,
0,
5.568566
]
] |
[
89,
89,
89,
70
] |
[
1,
1,
1
] | 0.02994
| 0
| 0.02994
| 221
| 221
|
[
"Ac",
"Yb"
] |
mp-13935
|
mp-13935
|
Ba2YbReO6
|
# generated using pymatgen
data_Ba2YbReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95954828
_cell_length_b 5.95954828
_cell_length_c 5.95954828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YbReO6
_chemical_formula_sum 'Ba2 Yb1 Re1 O6'
_cell_volume 149.66664695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76960000 0.23040000 0.76960000 1
O O5 1 0.23040000 0.23040000 0.76960000 1
O O6 1 0.76960000 0.76960000 0.23040000 1
O O7 1 0.76960000 0.23040000 0.23040000 1
O O8 1 0.23040000 0.76960000 0.23040000 1
O O9 1 0.23040000 0.76960000 0.76960000 1
|
# generated using pymatgen
data_Ba2YbReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42807400
_cell_length_b 8.42807400
_cell_length_c 8.42807400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YbReO6
_chemical_formula_sum 'Ba8 Yb4 Re4 O24'
_cell_volume 598.66658849
_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
Yb Yb8 1 0.00000000 0.50000000 0.00000000 1.0
Yb Yb9 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb10 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26960000 1.0
O O17 1 0.73040000 0.50000000 0.00000000 1.0
O O18 1 0.76960000 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.23040000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73040000 1.0
O O21 1 0.00000000 0.76960000 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76960000 1.0
O O23 1 0.73040000 0.00000000 0.50000000 1.0
O O24 1 0.76960000 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.73040000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23040000 1.0
O O27 1 0.00000000 0.26960000 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76960000 1.0
O O29 1 0.23040000 0.50000000 0.50000000 1.0
O O30 1 0.26960000 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.23040000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23040000 1.0
O O33 1 0.50000000 0.76960000 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26960000 1.0
O O35 1 0.23040000 0.00000000 0.00000000 1.0
O O36 1 0.26960000 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.73040000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73040000 1.0
O O39 1 0.50000000 0.26960000 0.00000000 1.0
|
[
[
5.161120205559857,
3.6494630958702836,
8.939322420000002
],
[
1.7203734018532855,
1.2164876986234274,
2.97977414
],
[
3.4407468037065714,
2.4329753972468557,
5.959548280000001
],
[
0,
0,
0
],
[
4.368372141985862,
1.121115063051351,
4.352854063712
],
[
1.5854961271479877,
1.121115063051351,
5.95954828
],
[
5.295997480265154,
3.74483573144236,
5.959548280000001
],
[
2.513121465427279,
3.74483573144236,
4.352854063712001
],
[
2.5131214654272784,
3.7448357314423597,
7.566242496288
],
[
4.368372141985862,
1.121115063051351,
7.566242496288
]
] |
[
[
5.1611202055598575,
0,
2.979774140000001
],
[
1.7203734018532848,
4.8659507944937115,
2.979774140000001
],
[
0,
0,
5.95954828
]
] |
[
56,
56,
70,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.993822
| 0
| 0
| 225
| 225
|
[
"Ba",
"O",
"Re",
"Yb"
] |
mp-24620
|
mp-24620
|
MgMoH2O5
|
# generated using pymatgen
data_MgMoH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75804100
_cell_length_b 5.89150341
_cell_length_c 7.01486972
_cell_angle_alpha 100.44838446
_cell_angle_beta 94.67159591
_cell_angle_gamma 106.52654185
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoH2O5
_chemical_formula_sum 'Mg2 Mo2 H4 O10'
_cell_volume 222.11056385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63942600 0.70729000 0.19470100 1
Mg Mg1 1 0.36057400 0.29271000 0.80529900 1
Mo Mo2 1 0.74460000 0.87923400 0.74611200 1
Mo Mo3 1 0.25540000 0.12076600 0.25388800 1
H H4 1 0.06981200 0.59284100 0.18860500 1
H H5 1 0.93018800 0.40715900 0.81139500 1
H H6 1 0.86994500 0.34955800 0.20010100 1
H H7 1 0.13005500 0.65044200 0.79989900 1
O O8 1 0.37807400 0.35981200 0.12203900 1
O O9 1 0.62192600 0.64018800 0.87796100 1
O O10 1 0.35681600 0.86316500 0.17354200 1
O O11 1 0.64318400 0.13683500 0.82645800 1
O O12 1 0.35945100 0.23377600 0.50630700 1
O O13 1 0.64054900 0.76622400 0.49369300 1
O O14 1 0.92491200 0.02903500 0.21252200 1
O O15 1 0.07508800 0.97096500 0.78747800 1
O O16 1 0.09668900 0.47421700 0.78143700 1
O O17 1 0.90331100 0.52578300 0.21856300 1
|
# generated using pymatgen
data_MgMoH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75804100
_cell_length_b 5.89150341
_cell_length_c 7.01486972
_cell_angle_alpha 100.44838446
_cell_angle_beta 94.67159591
_cell_angle_gamma 106.52654185
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoH2O5
_chemical_formula_sum 'Mg2 Mo2 H4 O10'
_cell_volume 222.11056379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63942600 0.70729000 0.19470100 1.0
Mg Mg1 1 0.36057400 0.29271000 0.80529900 1.0
Mo Mo2 1 0.74460000 0.87923400 0.74611200 1.0
Mo Mo3 1 0.25540000 0.12076600 0.25388800 1.0
H H4 1 0.06981200 0.59284100 0.18860500 1.0
H H5 1 0.93018800 0.40715900 0.81139500 1.0
H H6 1 0.86994500 0.34955800 0.20010100 1.0
H H7 1 0.13005500 0.65044200 0.79989900 1.0
O O8 1 0.37807400 0.35981200 0.12203900 1.0
O O9 1 0.62192600 0.64018800 0.87796100 1.0
O O10 1 0.35681600 0.86316500 0.17354200 1.0
O O11 1 0.64318400 0.13683500 0.82645800 1.0
O O12 1 0.35945100 0.23377600 0.50630700 1.0
O O13 1 0.64054900 0.76622400 0.49369300 1.0
O O14 1 0.92491200 0.02903500 0.21252200 1.0
O O15 1 0.07508800 0.97096500 0.78747800 1.0
O O16 1 0.09668900 0.47421700 0.78143700 1.0
O O17 1 0.90331100 0.52578300 0.21856300 1.0
|
[
[
2.4185641662039083,
3.9022720902700168,
0.3102523715018316
],
[
1.551560816018058,
1.6149444549519105,
5.167234803049651
],
[
2.718016173540302,
4.850924371921656,
3.9452974744175267
],
[
1.2521088086816643,
0.6662921733002712,
1.5321897001339564
],
[
-0.6479646054019892,
3.2708321738859123,
0.6568959417472915
],
[
4.618089587623955,
2.2463843713360148,
4.820591232804191
],
[
4.374244212687925,
1.9285871811146864,
0.6222372273352765
],
[
-0.4041192304659593,
3.588629364107241,
4.8552499472162065
],
[
1.533302623335615,
1.9851607195693923,
0.294354844070206
],
[
2.4368223588863507,
3.5320558256525354,
5.183132330481277
],
[
0.5209805145423102,
4.762268219256485,
0.12781730190918214
],
[
3.449144467679656,
0.7549483259654425,
5.349669872642301
],
[
1.6493577191919389,
1.2897928150758013,
3.1333379139745454
],
[
2.320767263030027,
4.227423730146127,
2.344149260576937
],
[
5.256631956942896,
0.16019238239051867,
1.0260454816093174
],
[
-1.2865069747209308,
5.357024162831409,
4.451441692942166
],
[
-0.28389925814872524,
2.616357878425507,
4.929671460084559
],
[
4.254024240370691,
2.9008586667964207,
0.5478157144669245
]
] |
[
[
5.738912125307472,
0,
-0.4689603135446327
],
[
-1.768787143085506,
5.5172165452219275,
-1.0684222319038843
],
[
0,
0,
7.01486972
]
] |
[
12,
12,
42,
42,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.03568
| 4.119
| 0
| 2
| 2
|
[
"H",
"Mg",
"Mo",
"O"
] |
mp-1106031
|
mp-1106031
|
NaMn3V4O12
|
# generated using pymatgen
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49743689
_cell_length_b 6.49852399
_cell_length_c 6.43700534
_cell_angle_alpha 70.70962511
_cell_angle_beta 70.74388619
_cell_angle_gamma 109.67586646
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn3V4O12
_chemical_formula_sum 'Na1 Mn3 V4 O12'
_cell_volume 209.71742434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000300 0.00000100 0.99999900 1
Mn Mn1 1 0.50001000 0.00002400 0.49997400 1
Mn Mn2 1 0.49994600 0.49999800 0.00004300 1
Mn Mn3 1 0.99997500 0.49995700 0.50000100 1
V V4 1 0.99999600 0.99998600 0.50000500 1
V V5 1 0.00000300 0.50000600 0.99998800 1
V V6 1 0.50001700 0.50001000 0.50000600 1
V V7 1 0.50000600 0.00001100 0.99999600 1
O O8 1 0.11882600 0.80687100 0.70003800 1
O O9 1 0.49247300 0.18625400 0.69028900 1
O O10 1 0.50753400 0.81374900 0.30970800 1
O O11 1 0.88118400 0.19313400 0.29996100 1
O O12 1 0.68793900 0.88095000 0.81899300 1
O O13 1 0.69370400 0.50750600 0.18255800 1
O O14 1 0.30629800 0.49249500 0.81744600 1
O O15 1 0.31206400 0.11905500 0.18100900 1
O O16 1 0.19329900 0.31197100 0.50696400 1
O O17 1 0.81372600 0.30614800 0.87660700 1
O O18 1 0.18628300 0.69385000 0.12338900 1
O O19 1 0.80671400 0.68802400 0.49302600 1
|
# generated using pymatgen
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48569843
_cell_length_b 7.48569843
_cell_length_c 7.48569843
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn3V4O12
_chemical_formula_sum 'Na2 Mn6 V8 O24'
_cell_volume 419.46620950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.50000000 1.0
V V8 1 0.25000000 0.25000000 0.75000000 1.0
V V9 1 0.25000000 0.75000000 0.75000000 1.0
V V10 1 0.25000000 0.25000000 0.25000000 1.0
V V11 1 0.25000000 0.75000000 0.25000000 1.0
V V12 1 0.75000000 0.75000000 0.25000000 1.0
V V13 1 0.75000000 0.25000000 0.25000000 1.0
V V14 1 0.75000000 0.75000000 0.75000000 1.0
V V15 1 0.75000000 0.25000000 0.75000000 1.0
O O16 1 0.30595700 0.00000000 0.81286600 1.0
O O17 1 0.80595700 0.50000000 0.68713400 1.0
O O18 1 0.69404300 0.00000000 0.81286600 1.0
O O19 1 0.19404300 0.50000000 0.68713400 1.0
O O20 1 0.50000000 0.68713400 0.19404300 1.0
O O21 1 0.00000000 0.81286600 0.69404300 1.0
O O22 1 0.50000000 0.68713400 0.80595700 1.0
O O23 1 0.00000000 0.81286600 0.30595700 1.0
O O24 1 0.18713400 0.30595700 0.00000000 1.0
O O25 1 0.31286600 0.80595700 0.50000000 1.0
O O26 1 0.18713400 0.69404300 0.00000000 1.0
O O27 1 0.31286600 0.19404300 0.50000000 1.0
O O28 1 0.80595700 0.50000000 0.31286600 1.0
O O29 1 0.30595700 0.00000000 0.18713400 1.0
O O30 1 0.19404300 0.50000000 0.31286600 1.0
O O31 1 0.69404300 0.00000000 0.18713400 1.0
O O32 1 0.00000000 0.18713400 0.69404300 1.0
O O33 1 0.50000000 0.31286600 0.19404300 1.0
O O34 1 0.00000000 0.18713400 0.30595700 1.0
O O35 1 0.50000000 0.31286600 0.80595700 1.0
O O36 1 0.68713400 0.80595700 0.50000000 1.0
O O37 1 0.81286600 0.30595700 0.00000000 1.0
O O38 1 0.68713400 0.19404300 0.50000000 1.0
O O39 1 0.81286600 0.69404300 0.00000000 1.0
|
[
[
-0.000006071729769521633,
0.000010624539730187593,
6.498028170736085
],
[
1.5198025760163072,
2.6560605607687866,
4.341143089484678
],
[
0.0017242559900806375,
5.3119936270608115,
-0.0006934212026188795
],
[
-1.5177319227976274,
2.65623055340447,
2.1560097504218487
],
[
3.0377046851645986,
0.00005312269865017508,
-1.0635558993391083
],
[
1.5197934829454984,
2.656118995737303,
1.092207975101208
],
[
6.07524227430784,
0.00003718588905587757,
1.1217615439182116
],
[
4.557400940552629,
2.6561083711975724,
3.2776211682386047
],
[
2.048652468149901,
1.6571891457653345,
-0.4759829367911674
],
[
-0.17959369936299638,
1.626717965819157,
4.355641075806957
],
[
3.2190774022763704,
3.6855731483541,
-2.1711629799222245
],
[
0.9908038974556649,
3.655107280677786,
2.6604543591237477
],
[
-0.6269550525864537,
4.286943346162177,
-1.6290302016418332
],
[
1.3177010337519695,
0.989134024340734,
2.1338571521049956
],
[
1.721761399952404,
4.3231411530229265,
0.05065113487939298
],
[
3.666414443164019,
1.0253158943918887,
3.8135233098564467
],
[
-1.5755575363737515,
4.681852175663385,
2.158809816760695
],
[
3.424119954238261,
2.696391313584579,
1.660495807020259
],
[
-0.3846210502146915,
2.6159369864777333,
0.5239867115424652
],
[
4.615089867589709,
0.6305133102879829,
0.025657746766754728
]
] |
[
[
6.075360731133732,
0,
-2.127211727540707
],
[
-3.0358648847608167,
5.312269865093796,
-2.1863209785906066
],
[
0,
0,
6.498039041417084
]
] |
[
11,
25,
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.292986
| 0
| 0.05195
| 204
| 204
|
[
"Mn",
"Na",
"O",
"V"
] |
mp-580236
|
mp-580236
|
EuCd
|
# generated using pymatgen
data_EuCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98358200
_cell_length_b 3.98358200
_cell_length_c 3.98358200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCd
_chemical_formula_sum 'Eu1 Cd1'
_cell_volume 63.21516618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_EuCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98358200
_cell_length_b 3.98358200
_cell_length_c 3.98358200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCd
_chemical_formula_sum 'Eu1 Cd1'
_cell_volume 63.21516618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9917909999999999,
1.991791,
1.9917910000000003
],
[
0,
0,
0
]
] |
[
[
3.983582,
0,
2.439240472720506e-16
],
[
-2.439240472720506e-16,
3.983582,
2.439240472720506e-16
],
[
0,
0,
3.983582
]
] |
[
63,
48
] |
[
1,
1,
1
] | -0.335291
| 0
| 0
| 221
| 221
|
[
"Eu",
"Cd"
] |
mp-1188789
|
mp-1188789
|
Tb4Ga12Fe
|
# generated using pymatgen
data_Tb4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46117258
_cell_length_b 7.46117258
_cell_length_c 7.46117258
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Ga12Fe
_chemical_formula_sum 'Tb4 Ga12 Fe1'
_cell_volume 319.74176395
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1
Tb Tb2 1 0.50000000 0.00000000 0.00000000 1
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.71681000 0.71681000 0.00000000 1
Ga Ga11 1 0.28319000 0.00000000 0.28319000 1
Ga Ga12 1 0.00000000 0.28319000 0.28319000 1
Ga Ga13 1 0.28319000 0.28319000 0.00000000 1
Ga Ga14 1 0.71681000 0.00000000 0.71681000 1
Ga Ga15 1 0.00000000 0.71681000 0.71681000 1
Fe Fe16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61542000
_cell_length_b 8.61542000
_cell_length_c 8.61542000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Ga12Fe
_chemical_formula_sum 'Tb8 Ga24 Fe2'
_cell_volume 639.48352691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb1 1 0.75000000 0.25000000 0.75000000 1.0
Tb Tb2 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb3 1 0.25000000 0.25000000 0.75000000 1.0
Tb Tb4 1 0.75000000 0.75000000 0.75000000 1.0
Tb Tb5 1 0.25000000 0.75000000 0.25000000 1.0
Tb Tb6 1 0.75000000 0.25000000 0.25000000 1.0
Tb Tb7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.28319000 1.0
Ga Ga15 1 0.28319000 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.28319000 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.71681000 1.0
Ga Ga18 1 0.71681000 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.71681000 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.78319000 1.0
Ga Ga27 1 0.78319000 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.78319000 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.21681000 1.0
Ga Ga30 1 0.21681000 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.21681000 0.50000000 1.0
Fe Fe32 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7586152426481676,
3.0460109505564437,
1.2435287630576624
],
[
5.275845727944504,
3.046010950556443,
3.730586289172987
],
[
3.517230485296335,
6.092021901112887,
-1.2435287638846755
],
[
-8.881784197001252e-16,
6.092021901112887,
3.7305862899999997
],
[
0.8793076213240834,
4.569016425834666,
-1.2435287634711691
],
[
4.39653810662042,
1.5230054752782214,
1.2435287626441558
],
[
-8.345802366190133e-16,
3.0460109505564446,
3.7305862899999997
],
[
-0.8793076213240856,
4.569016425834666,
1.243528763471169
],
[
2.6379228639722507,
1.5230054752782218,
3.730586289586494
],
[
3.5172304852963356,
3.0460109505564437,
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],
[
4.5132749864274055,
4.366822218936727,
1.0784378840057227
],
[
2.5211859841652657,
4.366822218936729,
-3.565495411775075
],
[
5.042371968330533,
1.0364181135340307e-16,
3.5654954105894516
],
[
6.038416469461603,
1.7251996821761582,
-1.0784378856597499
],
[
0.9960445011310689,
1.7251996821761595,
6.052552937890398
],
[
1.9920890022621385,
1.6123685483437696e-16,
1.4086196416411971
],
[
0,
0,
0
]
] |
[
[
7.034460970592672,
0,
-2.487057527769351
],
[
-3.517230485296337,
6.092021901112887,
-2.487057526115325
],
[
0,
0,
7.46117258
]
] |
[
65,
65,
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26
] |
[
1,
1,
1
] | -0.534303
| 0
| 0
| 229
| 229
|
[
"Fe",
"Ga",
"Tb"
] |
mp-754703
|
mp-754703
|
Mn6O11F
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39850319
_cell_length_b 5.39850319
_cell_length_c 6.97798654
_cell_angle_alpha 72.89087365
_cell_angle_beta 72.89087365
_cell_angle_gamma 73.12540705
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn6 O11 F1'
_cell_volume 181.08499816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33071600 0.66928400 0.00000000 1
Mn Mn1 1 0.00433500 0.32962200 0.83276100 1
Mn Mn2 1 0.31242700 0.68757300 0.50000000 1
Mn Mn3 1 0.01629300 0.33261100 0.32492200 1
Mn Mn4 1 0.66738900 0.98370700 0.67507800 1
Mn Mn5 1 0.67037800 0.99566500 0.16723900 1
O O6 1 0.30592300 0.02474600 0.83445200 1
O O7 1 0.56261300 0.89728300 0.46532800 1
O O8 1 0.23490600 0.56339400 0.79405800 1
O O9 1 0.89715000 0.23463500 0.12941400 1
O O10 1 0.76536500 0.10285000 0.87058600 1
O O11 1 0.43660600 0.76509400 0.20594200 1
O O12 1 0.10271700 0.43738700 0.53467200 1
O O13 1 0.02336600 0.97663400 0.50000000 1
O O14 1 0.69409300 0.63525600 0.83530000 1
O O15 1 0.36474400 0.30590700 0.16470000 1
O O16 1 0.97525400 0.69407700 0.16554800 1
F F17 1 0.63572900 0.36427100 0.50000000 1
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67221399
_cell_length_b 6.43180000
_cell_length_c 6.97798654
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.48595457
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn12 O22 F2'
_cell_volume 362.16999586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66928400 0.00000000 1.0
Mn Mn1 1 0.33302150 0.66264350 0.83276100 1.0
Mn Mn2 1 0.00000000 0.68757300 0.50000000 1.0
Mn Mn3 1 0.32554800 0.65815900 0.32492200 1.0
Mn Mn4 1 0.67445200 0.65815900 0.67507800 1.0
Mn Mn5 1 0.66697850 0.66264350 0.16723900 1.0
Mn Mn6 1 0.50000000 0.16928400 0.00000000 1.0
Mn Mn7 1 0.83302150 0.16264350 0.83276100 1.0
Mn Mn8 1 0.50000000 0.18757300 0.50000000 1.0
Mn Mn9 1 0.82554800 0.15815900 0.32492200 1.0
Mn Mn10 1 0.17445200 0.15815900 0.67507800 1.0
Mn Mn11 1 0.16697850 0.16264350 0.16723900 1.0
O O12 1 0.33466550 0.35941150 0.83445200 1.0
O O13 1 0.77005200 0.66733500 0.46532800 1.0
O O14 1 0.10085000 0.66424400 0.79405800 1.0
O O15 1 0.93410750 0.16874250 0.12941400 1.0
O O16 1 0.06589250 0.16874250 0.87058600 1.0
O O17 1 0.89915000 0.66424400 0.20594200 1.0
O O18 1 0.22994800 0.66733500 0.53467200 1.0
O O19 1 0.00000000 0.97663400 0.50000000 1.0
O O20 1 0.83532550 0.47058150 0.83530000 1.0
O O21 1 0.16467450 0.47058150 0.16470000 1.0
O O22 1 0.66533450 0.35941150 0.16554800 1.0
O O23 1 0.83466550 0.85941150 0.83445200 1.0
O O24 1 0.27005200 0.16733500 0.46532800 1.0
O O25 1 0.60085000 0.16424400 0.79405800 1.0
O O26 1 0.43410750 0.66874250 0.12941400 1.0
O O27 1 0.56589250 0.66874250 0.87058600 1.0
O O28 1 0.39915000 0.16424400 0.20594200 1.0
O O29 1 0.72994800 0.16733500 0.53467200 1.0
O O30 1 0.50000000 0.47663400 0.50000000 1.0
O O31 1 0.33532550 0.97058150 0.83530000 1.0
O O32 1 0.66467450 0.97058150 0.16470000 1.0
O O33 1 0.16533450 0.85941150 0.16554800 1.0
F F34 1 0.00000000 0.36427100 0.50000000 1.0
F F35 1 0.50000000 0.86427100 0.50000000 1.0
|
[
[
2.476543685880492,
3.3662538322449844,
8.566186039840883
],
[
4.604647839518786,
5.007830938558523,
3.8130001502764634
],
[
2.4032259408305214,
3.4582408158542273,
5.077192769840883
],
[
4.575465071999078,
4.947686570359095,
7.332955038839402
],
[
0.46681907527515704,
1.6729117286485808,
2.821430500842364
],
[
0.4016809873249605,
1.6578781514159247,
6.341385389405302
],
[
5.830631797149531,
3.490953558015883,
3.8064223749928003
],
[
1.0333037296767549,
2.1998967029305003,
4.58872692197694
],
[
3.1331474208323393,
3.8481431044633427,
3.345599842979469
],
[
4.0673314209508495,
0.5172978984203965,
7.453836018666792
],
[
4.898941371984586,
1.1801282683118104,
2.700549521014973
],
[
1.8603490968690295,
2.833665845237344,
6.808785696702295
],
[
3.9354101153853827,
4.513005446653851,
5.565658617704825
],
[
1.2444255306446441,
4.912111966221736,
5.077192769840882
],
[
2.233956653427682,
1.5386003715322139,
2.214401965905788
],
[
4.312265305876825,
3.19510543275593,
7.939983573775978
],
[
1.6069165022725558,
0.12446333295392581,
6.347963164688965
],
[
3.6992931730545653,
1.8321499538696762,
5.077192769840883
]
] |
[
[
5.159598728694446,
0,
1.5881994998408824
],
[
1.15075488540228,
5.029634403698556,
1.5881994998408824
],
[
0,
0,
6.97798654
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.857509
| 0
| 0.045195
| 5
| 5
|
[
"F",
"Mn",
"O"
] |
mp-760339
|
mp-760339
|
Li2VF4
|
# generated using pymatgen
data_Li2VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38076811
_cell_length_b 5.38076811
_cell_length_c 5.38076811
_cell_angle_alpha 134.37293541
_cell_angle_beta 134.37293541
_cell_angle_gamma 66.50609328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF4
_chemical_formula_sum 'Li2 V1 F4'
_cell_volume 78.34274760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.76578900 0.76578900 0.00000000 1
F F4 1 0.23421100 0.23421100 0.00000000 1
F F5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Li2VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17260600
_cell_length_b 4.17260600
_cell_length_c 8.99940999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF4
_chemical_formula_sum 'Li4 V2 F8'
_cell_volume 156.68549479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Li Li2 1 0.50000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.50000000 0.50000000 0.73421100 1.0
F F7 1 0.00000000 0.00000000 0.76578900 1.0
F F8 1 0.00000000 0.50000000 0.00000000 1.0
F F9 1 0.50000000 0.00000000 0.00000000 1.0
F F10 1 0.00000000 0.00000000 0.23421100 1.0
F F11 1 0.50000000 0.50000000 0.26578900 1.0
F F12 1 0.50000000 0.00000000 0.50000000 1.0
F F13 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0.4511464126812164,
2.839128722711183,
1.0725257450876393
],
[
2.714508611092184,
0.9463762409037275,
1.0725257448533565
],
[
0,
0,
0
],
[
2.4242237950004086,
2.898898060581699,
0.3824217556192158
],
[
0.7414312287729916,
0.8866069030332118,
1.7626297343217807
],
[
-0.34026734326213354,
1.892752481807455,
4.571838955102391
],
[
1.2425601686245664,
3.78550496361491,
2.953980645072889
]
] |
[
[
3.846189710297667,
0,
-1.6178583102637851
],
[
-0.6805346865242671,
3.78550496361491,
-1.6178583097952186
],
[
0,
0,
5.38076811
]
] |
[
3,
3,
23,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.032885
| 2.476
| 0.06192
| 139
| 139
|
[
"F",
"Li",
"V"
] |
mp-1225698
|
mp-1225698
|
Cu3Ni
|
# generated using pymatgen
data_Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46076051
_cell_length_b 2.46076051
_cell_length_c 8.09451500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.21226235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Ni
_chemical_formula_sum 'Cu3 Ni1'
_cell_volume 45.99666774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.75508500 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.24491500 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81539600
_cell_length_b 4.03669599
_cell_length_c 8.09451500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Ni
_chemical_formula_sum 'Cu6 Ni2'
_cell_volume 91.99333517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.75508500 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.24491500 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75508500 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.24491500 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.8052850508687388,
1.1546123329145876,
1.982468141225
],
[
0,
0,
4.0472575
],
[
0.8052850508687388,
1.1546123329145876,
6.112046858775
],
[
0,
0,
0
]
] |
[
[
2.46076051,
0,
1.5067812410198543e-16
],
[
-0.8501904082625225,
2.3092246658291753,
1.5067812410198543e-16
],
[
0,
0,
8.094515
]
] |
[
29,
29,
29,
28
] |
[
1,
1,
1
] | 0.050509
| 0
| 0.050509
| 65
| 65
|
[
"Cu",
"Ni"
] |
mp-1077267
|
mp-1077267
|
ErSi2
|
# generated using pymatgen
data_ErSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86819525
_cell_length_b 7.86819525
_cell_length_c 7.86819525
_cell_angle_alpha 151.03190152
_cell_angle_beta 151.03190152
_cell_angle_gamma 41.42876096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSi2
_chemical_formula_sum 'Er2 Si4'
_cell_volume 114.00547800
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.16795300 0.66795300 0.50000000 1
Si Si3 1 0.58204700 0.58204700 0.00000000 1
Si Si4 1 0.33204700 0.83204700 0.50000000 1
Si Si5 1 0.41795300 0.41795300 0.00000000 1
|
# generated using pymatgen
data_ErSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93583600
_cell_length_b 3.93583600
_cell_length_c 14.71911600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSi2
_chemical_formula_sum 'Er4 Si8'
_cell_volume 228.01095622
_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 0.50000000 0.00000000 0.75000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Er Er2 1 0.00000000 0.50000000 0.25000000 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.83204700 1.0
Si Si5 1 0.50000000 0.50000000 0.91795300 1.0
Si Si6 1 0.00000000 0.50000000 0.66795300 1.0
Si Si7 1 0.00000000 0.00000000 0.58204700 1.0
Si Si8 1 0.50000000 0.00000000 0.33204700 1.0
Si Si9 1 0.00000000 0.00000000 0.41795300 1.0
Si Si10 1 0.50000000 0.00000000 0.16795300 1.0
Si Si11 1 0.50000000 0.50000000 0.08204700 1.0
|
[
[
2.794486103717838,
0.9505626923047296,
2.9497038389489556
],
[
0,
0,
0
],
[
0.47017275118710433,
2.539724808052085,
1.8201133212676515
],
[
2.070024165203291,
2.2130886534715635,
0.14519673121183255
],
[
1.0537657348548648,
3.163651345776294,
4.0792943560723565
],
[
1.4864311815355309,
1.5891621157473546,
5.7542109464071265
]
] |
[
[
3.8107445340662647,
0,
-0.9843937859115682
],
[
-0.2542891873274421,
3.80225076921892,
-0.9843937864694722
],
[
0,
0,
7.86819525
]
] |
[
68,
68,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.456849
| 0
| 0.069151
| 141
| 141
|
[
"Er",
"Si"
] |
mp-9927
|
mp-9927
|
MgRhF6
|
# generated using pymatgen
data_MgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45388950
_cell_length_b 5.45388950
_cell_length_c 5.45388920
_cell_angle_alpha 56.53296952
_cell_angle_beta 56.53296952
_cell_angle_gamma 56.53296212
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhF6
_chemical_formula_sum 'Mg1 Rh1 F6'
_cell_volume 105.51974928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.12311000 0.36739900 0.75705300 1
F F3 1 0.75705300 0.12311000 0.36739900 1
F F4 1 0.63260100 0.24294700 0.87689000 1
F F5 1 0.24294700 0.87689000 0.63260100 1
F F6 1 0.87689000 0.63260100 0.24294700 1
F F7 1 0.36739900 0.75705300 0.12311000 1
|
# generated using pymatgen
data_MgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16563024
_cell_length_b 5.16563024
_cell_length_c 13.69864871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhF6
_chemical_formula_sum 'Mg3 Rh3 F18'
_cell_volume 316.55923834
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.38178833 0.00786567 0.25081267 1.0
F F7 1 0.62607733 0.61821167 0.25081267 1.0
F F8 1 0.67453233 0.95941067 0.08252067 1.0
F F9 1 0.04058933 0.71512167 0.08252067 1.0
F F10 1 0.28487833 0.32546767 0.08252067 1.0
F F11 1 0.99213433 0.37392267 0.25081267 1.0
F F12 1 0.04845500 0.34119900 0.58414600 1.0
F F13 1 0.29274400 0.95154500 0.58414600 1.0
F F14 1 0.34119900 0.29274400 0.41585400 1.0
F F15 1 0.70725600 0.04845500 0.41585400 1.0
F F16 1 0.95154500 0.65880100 0.41585400 1.0
F F17 1 0.65880100 0.70725600 0.58414600 1.0
F F18 1 0.71512167 0.67453233 0.91747933 1.0
F F19 1 0.95941067 0.28487833 0.91747933 1.0
F F20 1 0.00786567 0.62607733 0.74918733 1.0
F F21 1 0.37392267 0.38178833 0.74918733 1.0
F F22 1 0.61821167 0.99213433 0.74918733 1.0
F F23 1 0.32546767 0.04058933 0.91747933 1.0
|
[
[
3.0834013594030516,
2.1262739345431587,
5.173247964505226
],
[
0,
0,
0
],
[
1.8706251489853318,
0.5235311681632164,
5.303647298889695
],
[
1.784376126484369,
3.2194041219354044,
6.256859190082615
],
[
2.128335260796624,
2.6901660345318734,
3.492031736316222
],
[
4.382426592321734,
1.0331437471509135,
4.089636738927839
],
[
4.29617756982077,
3.7290167009231006,
5.04284863012076
],
[
4.038467458009478,
1.5623818345544438,
6.8544641926942305
]
] |
[
[
4.54965252742904,
0,
2.4463033645052263
],
[
1.617150191377063,
4.252547869086317,
2.4463033645052263
],
[
0,
0,
5.4538892
]
] |
[
12,
45,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.569522
| 0
| 0
| 148
| 148
|
[
"Mg",
"Rh",
"F"
] |
mp-1102847
|
mp-1102847
|
Tm5S7
|
# generated using pymatgen
data_Tm5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58491351
_cell_length_b 6.58491351
_cell_length_c 11.46878287
_cell_angle_alpha 76.15303883
_cell_angle_beta 76.15303883
_cell_angle_gamma 33.03576566
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5S7
_chemical_formula_sum 'Tm5 S7'
_cell_volume 262.52563081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.11206600 0.11206600 0.57847100 1
Tm Tm2 1 0.88793400 0.88793400 0.42152900 1
Tm Tm3 1 0.30014900 0.30014900 0.81317100 1
Tm Tm4 1 0.69985100 0.69985100 0.18682900 1
S S5 1 0.50000000 0.50000000 0.50000000 1
S S6 1 0.65909600 0.65909600 0.94926000 1
S S7 1 0.34090400 0.34090400 0.05074000 1
S S8 1 0.95850000 0.95850000 0.78499900 1
S S9 1 0.04150000 0.04150000 0.21500100 1
S S10 1 0.25909500 0.25909500 0.35290100 1
S S11 1 0.74090500 0.74090500 0.64709900 1
|
# generated using pymatgen
data_Tm5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.62632199
_cell_length_b 3.74437400
_cell_length_c 11.46878287
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.45569974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5S7
_chemical_formula_sum 'Tm10 S14'
_cell_volume 525.05126105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.61206600 0.50000000 0.42152900 1.0
Tm Tm2 1 0.88793400 0.00000000 0.57847100 1.0
Tm Tm3 1 0.80014900 0.50000000 0.18682900 1.0
Tm Tm4 1 0.69985100 0.00000000 0.81317100 1.0
Tm Tm5 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm6 1 0.11206600 0.00000000 0.42152900 1.0
Tm Tm7 1 0.38793400 0.50000000 0.57847100 1.0
Tm Tm8 1 0.30014900 0.00000000 0.18682900 1.0
Tm Tm9 1 0.19985100 0.50000000 0.81317100 1.0
S S10 1 0.00000000 0.50000000 0.50000000 1.0
S S11 1 0.65909600 0.00000000 0.05074000 1.0
S S12 1 0.84090400 0.50000000 0.94926000 1.0
S S13 1 0.95850000 0.00000000 0.21500100 1.0
S S14 1 0.54150000 0.50000000 0.78499900 1.0
S S15 1 0.75909500 0.50000000 0.64709900 1.0
S S16 1 0.74090500 0.00000000 0.35290100 1.0
S S17 1 0.50000000 0.00000000 0.50000000 1.0
S S18 1 0.15909600 0.50000000 0.05074000 1.0
S S19 1 0.34090400 0.00000000 0.94926000 1.0
S S20 1 0.45850000 0.50000000 0.21500100 1.0
S S21 1 0.04150000 0.00000000 0.78499900 1.0
S S22 1 0.25909500 0.00000000 0.64709900 1.0
S S23 1 0.24090500 0.50000000 0.35290100 1.0
|
[
[
0,
0,
0
],
[
1.872186999138275,
4.743107840307265,
5.411619004392185
],
[
5.554746528105314e-18,
1.3701844211434766,
4.481200826534693
],
[
1.872186999138275,
2.443495143486385,
8.696166056537164
],
[
-8.983371745979638e-16,
3.669797117964357,
1.1966537743897128
],
[
1.872186999138275,
0,
5.734391435
],
[
7.208960236852689e-18,
4.168091570195207,
9.812352619431833
],
[
1.8721869991382751,
1.945200691255535,
0.08046721149504517
],
[
-4.2013028297831933e-16,
0.5074032577004087,
8.87217815192406
],
[
1.8721869991382751,
5.605889003750332,
1.0206416790028179
],
[
1.8721869991382745,
2.9454453444895825,
3.2880301917500496
],
[
3.843892728612579e-17,
3.1678469169611603,
6.604789639176829
]
] |
[
[
3.74437399827655,
0,
2.292767815899977e-16
],
[
-1.872186999138275,
6.113292261450743,
-1.5759630390731219
],
[
0,
0,
11.46878287
]
] |
[
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.343254
| 0
| 0.001339
| 12
| 12
|
[
"S",
"Tm"
] |
mp-1187001
|
mp-1187001
|
Sm2TlIn
|
# generated using pymatgen
data_Sm2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45072555
_cell_length_b 5.45072555
_cell_length_c 5.45072555
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TlIn
_chemical_formula_sum 'Sm2 Tl1 In1'
_cell_volume 114.51119549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70849000
_cell_length_b 7.70849000
_cell_length_c 7.70849000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2TlIn
_chemical_formula_sum 'Sm8 Tl4 In4'
_cell_volume 458.04478153
_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
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.720466795356905,
3.3378740813627994,
8.176088325
],
[
1.573488931785635,
1.1126246937875997,
2.725362775
],
[
0,
0,
0
],
[
3.1469778635712697,
2.2252493875752,
5.45072555
]
] |
[
[
4.720466795356906,
0,
2.7253627750000002
],
[
1.5734889317856344,
4.450498775150399,
2.7253627750000002
],
[
0,
0,
5.45072555
]
] |
[
62,
62,
81,
49
] |
[
1,
1,
1
] | -0.430347
| 0
| 0.003754
| 225
| 225
|
[
"In",
"Sm",
"Tl"
] |
mp-1185135
|
mp-1185135
|
KBr3
|
# generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr3
_chemical_formula_sum 'K2 Br6'
_cell_volume 278.06001087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666700 0.33333300 0.25000000 1
K K1 1 0.33333300 0.66666700 0.75000000 1
Br Br2 1 0.83261900 0.16738100 0.75000000 1
Br Br3 1 0.33476100 0.16738100 0.75000000 1
Br Br4 1 0.83261900 0.66523900 0.75000000 1
Br Br5 1 0.16738100 0.83261900 0.25000000 1
Br Br6 1 0.66523900 0.83261900 0.25000000 1
Br Br7 1 0.16738100 0.33476100 0.25000000 1
|
# generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr3
_chemical_formula_sum 'K2 Br6'
_cell_volume 278.06001207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666667 0.33333333 0.25000000 1.0
K K1 1 0.33333333 0.66666667 0.75000000 1.0
Br Br2 1 0.83261900 0.16738100 0.75000000 1.0
Br Br3 1 0.33476200 0.16738100 0.75000000 1.0
Br Br4 1 0.83261900 0.66523800 0.75000000 1.0
Br Br5 1 0.16738100 0.83261900 0.25000000 1.0
Br Br6 1 0.66523800 0.83261900 0.25000000 1.0
Br Br7 1 0.16738100 0.33476200 0.25000000 1.0
|
[
[
-1.5709992564754137e-15,
3.7244346642062767,
5.7866497500000005
],
[
3.2254549981859952,
1.8622173321031383,
1.9288832500000004
],
[
-9.939562532606552e-16,
1.8701987955885322,
1.9288832499999995
],
[
1.6058185744868803,
4.651558185167144,
1.9288832500000015
],
[
-1.6058185744868851,
4.651558185167144,
1.9288832499999997
],
[
3.225454998185993,
3.716453200720882,
5.786649750000001
],
[
1.6196364236991112,
0.93509381114227,
5.7866497500000005
],
[
4.8312735726728775,
0.9350938111422696,
5.786649750000001
]
] |
[
[
6.4509099963719905,
0,
1.827394075483585e-15
],
[
-3.225454998185998,
5.586651996309414,
3.950043172159996e-16
],
[
0,
0,
7.715533
]
] |
[
19,
19,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.031756
| 0
| 0
| 194
| 194
|
[
"Br",
"K"
] |
mp-21252
|
mp-21252
|
GdCo3B2
|
# generated using pymatgen
data_GdCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02050040
_cell_length_b 5.02050040
_cell_length_c 3.01341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000525
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo3B2
_chemical_formula_sum 'Gd1 Co3 B2'
_cell_volume 65.77843950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.33333300 0.66666700 0.00000000 1
B B5 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_GdCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02050040
_cell_length_b 5.02050040
_cell_length_c 3.01341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo3B2
_chemical_formula_sum 'Gd1 Co3 B2'
_cell_volume 65.77844302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.33333333 0.66666667 0.00000000 1.0
B B5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.506707500000001,
2.1739403280481144,
1.2551252991976931
],
[
1.506707500000001,
2.1739403280481144,
-1.2551249008023075
],
[
1.5067075,
2.578856230120837e-17,
2.5102502
],
[
1.1097439857733328e-15,
2.898587104064153,
2.655969228063937e-7
],
[
5.548719928866663e-16,
1.449293552032076,
2.510250332798462
]
] |
[
[
3.013415,
0,
1.8451845171263107e-16
],
[
1.664615978659999e-15,
4.347880656096229,
-2.5102498016046155
],
[
0,
0,
5.0205004
]
] |
[
64,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.46631
| 0
| 0
| 191
| 191
|
[
"B",
"Co",
"Gd"
] |
mp-1226887
|
mp-1226887
|
CeAlCu4
|
# generated using pymatgen
data_CeAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12385662
_cell_length_b 5.12385662
_cell_length_c 4.18264100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.90447982
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlCu4
_chemical_formula_sum 'Ce1 Al1 Cu4'
_cell_volume 96.13119353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.16756800 0.83243200 0.00000000 1
Cu Cu3 1 0.83243200 0.16756800 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20846600
_cell_length_b 8.82539000
_cell_length_c 4.18264100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlCu4
_chemical_formula_sum 'Ce2 Al2 Cu8'
_cell_volume 192.26238692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.33243200 0.00000000 1.0
Cu Cu5 1 0.50000000 0.66756800 0.00000000 1.0
Cu Cu6 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu7 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.83243200 0.00000000 1.0
Cu Cu9 1 0.00000000 0.16756800 0.00000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu11 1 0.75000000 0.25000000 0.50000000 1.0
|
[
[
-1.3733070062601633e-16,
2.24278054246549,
1.3236181291819393
],
[
2.0913205,
0,
1.2805644781581213e-16
],
[
4.182641,
3.733924585051265,
-1.203023634777319
],
[
-4.602446168500049e-17,
0.7516364998797145,
3.850259893141198
],
[
2.0913205,
2.24278054246549,
3.8855464391819394
],
[
2.0913205,
0,
2.56192831
]
] |
[
[
4.182641,
0,
2.5611289563162427e-16
],
[
-2.746614012520327e-16,
4.48556108493098,
-2.476620361636121
],
[
0,
0,
5.12385662
]
] |
[
58,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.248569
| 0
| 0
| 65
| 65
|
[
"Al",
"Ce",
"Cu"
] |
mp-568832
|
mp-568832
|
Y(PRu)2
|
# generated using pymatgen
data_Y(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59560638
_cell_length_b 5.59560638
_cell_length_c 5.59560638
_cell_angle_alpha 137.46632694
_cell_angle_beta 137.46632694
_cell_angle_gamma 61.72133459
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(PRu)2
_chemical_formula_sum 'Y1 P2 Ru2'
_cell_volume 79.14500179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.37468400 0.37468400 0.00000000 1
P P2 1 0.62531600 0.62531600 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Y(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05918600
_cell_length_b 4.05918600
_cell_length_c 9.60672999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(PRu)2
_chemical_formula_sum 'Y2 P4 Ru4'
_cell_volume 158.29000320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P2 1 0.00000000 0.00000000 0.62531600 1.0
P P3 1 0.50000000 0.50000000 0.87468400 1.0
P P4 1 0.50000000 0.50000000 0.12531600 1.0
P P5 1 0.00000000 0.00000000 0.37468400 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2026272339581585,
1.4009821510974423,
3.089862578907974
],
[
2.0070834394577295,
2.3381210694762733,
-0.43888629482844593
],
[
0.515902599259648,
2.8043274154302873,
1.325488141799646
],
[
2.6938080741562396,
0.9347758051434288,
1.3254881422798823
]
] |
[
[
3.7827608116045357,
0,
-1.47231504748
],
[
-0.573050138188648,
3.7391032205737167,
-1.4723150484404723
],
[
0,
0,
5.59560638
]
] |
[
39,
15,
15,
44,
44
] |
[
1,
1,
1
] | -1.03566
| 0
| 0
| 139
| 139
|
[
"P",
"Ru",
"Y"
] |
mp-1114681
|
mp-1114681
|
Rb2TlAsF6
|
# generated using pymatgen
data_Rb2TlAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67477406
_cell_length_b 6.67477406
_cell_length_c 6.67477406
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAsF6
_chemical_formula_sum 'Rb2 Tl1 As1 F6'
_cell_volume 210.27842257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78071600 0.21928400 0.21928400 1
F F5 1 0.21928400 0.21928400 0.78071600 1
F F6 1 0.21928400 0.78071600 0.78071600 1
F F7 1 0.21928400 0.78071600 0.21928400 1
F F8 1 0.78071600 0.21928400 0.78071600 1
F F9 1 0.78071600 0.78071600 0.21928400 1
|
# generated using pymatgen
data_Rb2TlAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43955600
_cell_length_b 9.43955600
_cell_length_c 9.43955600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAsF6
_chemical_formula_sum 'Rb8 Tl4 As4 F24'
_cell_volume 841.11369065
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21928400 0.00000000 1.0
F F17 1 0.71928400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78071600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71928400 1.0
F F20 1 0.00000000 0.50000000 0.28071600 1.0
F F21 1 0.78071600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71928400 0.50000000 1.0
F F23 1 0.71928400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28071600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21928400 1.0
F F26 1 0.00000000 0.00000000 0.78071600 1.0
F F27 1 0.78071600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21928400 0.50000000 1.0
F F29 1 0.21928400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78071600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21928400 1.0
F F32 1 0.50000000 0.50000000 0.78071600 1.0
F F33 1 0.28071600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71928400 0.00000000 1.0
F F35 1 0.21928400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28071600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71928400 1.0
F F38 1 0.50000000 0.00000000 0.28071600 1.0
F F39 1 0.28071600 0.50000000 0.00000000 1.0
|
[
[
1.9268413001604658,
1.3624825496137702,
3.3373870299999995
],
[
5.780523900481397,
4.087447648841308,
10.012161090000001
],
[
3.8536826003209312,
2.7249650992275396,
6.67477406
],
[
0,
0,
0
],
[
2.771892235489241,
4.254847704817055,
4.801058184973041
],
[
1.6901018706575492,
1.1950824936380238,
6.674774059999999
],
[
4.935472965152622,
1.1950824936380238,
8.548489935026959
],
[
2.7718922354892404,
4.254847704817054,
8.54848993502696
],
[
4.935472965152622,
1.1950824936380244,
4.801058184973039
],
[
6.017263329984312,
4.254847704817054,
6.674774059999999
]
] |
[
[
5.7805239004813975,
0,
3.3373870299999995
],
[
1.9268413001604645,
5.4499301984550765,
3.337387030000001
],
[
0,
0,
6.67477406
]
] |
[
37,
37,
81,
33,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.562972
| 3.0371
| 0
| 225
| 225
|
[
"As",
"F",
"Rb",
"Tl"
] |
mp-755004
|
mp-755004
|
CsInO2
|
# generated using pymatgen
data_CsInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47276104
_cell_length_b 3.47276104
_cell_length_c 13.47895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998163
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInO2
_chemical_formula_sum 'Cs2 In2 O4'
_cell_volume 140.77858861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Cs Cs1 1 0.33333300 0.66666700 0.25000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.66666700 0.33333300 0.08254800 1
O O5 1 0.66666700 0.33333300 0.41745200 1
O O6 1 0.33333300 0.66666700 0.58254800 1
O O7 1 0.33333300 0.66666700 0.91745200 1
|
# generated using pymatgen
data_CsInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47276104
_cell_length_b 3.47276104
_cell_length_c 13.47895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInO2
_chemical_formula_sum 'Cs2 In2 O4'
_cell_volume 140.77856288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.25000000 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.66666667 0.33333333 0.08254800 1.0
O O5 1 0.66666667 0.33333333 0.41745200 1.0
O O6 1 0.33333333 0.66666667 0.58254800 1.0
O O7 1 0.33333333 0.66666667 0.91745200 1.0
|
[
[
1.3827387391113785e-16,
2.0049993357041904,
3.3697377500000005
],
[
1.7363810021276518,
1.0024996678520954,
10.109213250000002
],
[
0,
0,
0
],
[
0,
0,
6.7394755
],
[
1.3827387391113785e-16,
2.0049993357041904,
12.366290552852002
],
[
1.3827387391113785e-16,
2.0049993357041904,
7.8521359471480014
],
[
1.7363810021276518,
1.0024996678520954,
5.626815052852002
],
[
1.7363810021276518,
1.0024996678520954,
1.1126604471480002
]
] |
[
[
3.472762004255304,
0,
9.837534108691193e-16
],
[
-1.7363810021276522,
3.007499003556286,
2.1264528459198166e-16
],
[
0,
0,
13.478951
]
] |
[
55,
55,
49,
49,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.734543
| 1.9415
| 0.057335
| 194
| 194
|
[
"Cs",
"In",
"O"
] |
mp-863708
|
mp-863708
|
KPuO3
|
# generated using pymatgen
data_KPuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28206500
_cell_length_b 4.28206500
_cell_length_c 4.28206500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPuO3
_chemical_formula_sum 'K1 Pu1 O3'
_cell_volume 78.51628925
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_KPuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28206500
_cell_length_b 4.28206500
_cell_length_c 4.28206500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPuO3
_chemical_formula_sum 'K1 Pu1 O3'
_cell_volume 78.51628925
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1410325,
2.1410325,
2.1410325000000006
],
[
2.1410325,
2.1410325,
2.6220085979954556e-16
],
[
2.1410325,
0,
2.1410325
],
[
-1.3110042989977278e-16,
2.1410325,
2.1410325
]
] |
[
[
4.282065,
0,
2.6220085979954556e-16
],
[
-2.6220085979954556e-16,
4.282065,
2.6220085979954556e-16
],
[
0,
0,
4.282065
]
] |
[
19,
94,
8,
8,
8
] |
[
1,
1,
1
] | -3.020177
| 0
| 0.000017
| 221
| 221
|
[
"K",
"Pu",
"O"
] |
mp-1216618
|
mp-1216618
|
Tm5S7
|
# generated using pymatgen
data_Tm5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59503821
_cell_length_b 6.59503821
_cell_length_c 11.47847452
_cell_angle_alpha 76.17016024
_cell_angle_beta 76.17016024
_cell_angle_gamma 33.11053898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5S7
_chemical_formula_sum 'Tm5 S7'
_cell_volume 264.10264038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11378000 0.11378000 0.57725900 1
Tm Tm1 1 0.88933800 0.88933800 0.41985000 1
Tm Tm2 1 0.99962700 0.99962700 0.99797400 1
Tm Tm3 1 0.29890100 0.29890100 0.81505400 1
Tm Tm4 1 0.69941000 0.69941000 0.18821600 1
S S5 1 0.65837500 0.65837500 0.94896800 1
S S6 1 0.34061000 0.34061000 0.05060900 1
S S7 1 0.04113700 0.04113700 0.21278900 1
S S8 1 0.95881300 0.95881300 0.78295200 1
S S9 1 0.74281100 0.74281100 0.64592500 1
S S10 1 0.26104100 0.26104100 0.35081600 1
S S11 1 0.50515700 0.50515700 0.49338800 1
|
# generated using pymatgen
data_Tm5S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64328599
_cell_length_b 3.75838200
_cell_length_c 11.47847452
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.44065169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5S7
_chemical_formula_sum 'Tm10 S14'
_cell_volume 528.20528011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61378000 0.50000000 0.42274100 1.0
Tm Tm1 1 0.88933800 0.00000000 0.58015000 1.0
Tm Tm2 1 0.99962700 0.00000000 0.00202600 1.0
Tm Tm3 1 0.79890100 0.50000000 0.18494600 1.0
Tm Tm4 1 0.69941000 0.00000000 0.81178400 1.0
Tm Tm5 1 0.11378000 0.00000000 0.42274100 1.0
Tm Tm6 1 0.38933800 0.50000000 0.58015000 1.0
Tm Tm7 1 0.49962700 0.50000000 0.00202600 1.0
Tm Tm8 1 0.29890100 0.00000000 0.18494600 1.0
Tm Tm9 1 0.19941000 0.50000000 0.81178400 1.0
S S10 1 0.65837500 0.00000000 0.05103200 1.0
S S11 1 0.84061000 0.50000000 0.94939100 1.0
S S12 1 0.54113700 0.50000000 0.78721100 1.0
S S13 1 0.95881300 0.00000000 0.21704800 1.0
S S14 1 0.74281100 0.00000000 0.35407500 1.0
S S15 1 0.76104100 0.50000000 0.64918400 1.0
S S16 1 0.50515700 0.00000000 0.50661200 1.0
S S17 1 0.15837500 0.50000000 0.05103200 1.0
S S18 1 0.34061000 0.00000000 0.94939100 1.0
S S19 1 0.04113700 0.00000000 0.78721100 1.0
S S20 1 0.45881300 0.50000000 0.21704800 1.0
S S21 1 0.24281100 0.50000000 0.35407500 1.0
S S22 1 0.26104100 0.00000000 0.64918400 1.0
S S23 1 0.00515700 0.50000000 0.50661200 1.0
|
[
[
1.879190999329561,
4.728815870830593,
5.4083222141078275
],
[
3.6293395992851504e-16,
1.354927818077405,
4.4703263015773915
],
[
4.1705319626539744e-16,
0.004566952306508225,
11.454043082049662
],
[
1.8791909993295615,
2.462223972886338,
8.721522437521699
],
[
-1.9447752120848749e-16,
3.680375854727792,
1.2126887519344647
],
[
7.18734598889534e-16,
4.1828018276435746,
9.815580092237097
],
[
1.879190999329562,
1.951545651834934,
0.07836617590539686
],
[
1.879190999329561,
5.618245137323129,
0.9957232050651309
],
[
8.040624561198342e-16,
0.5042870365902814,
8.857234226970844
],
[
6.772516605776838e-16,
3.1489809564575877,
6.603330822172612
],
[
1.8791909993295615,
2.9257757539169575,
3.2734078766920622
],
[
1.7665481013435306e-16,
6.058778499221748,
4.103128707331367
]
] |
[
[
3.7583819986591225,
0,
2.301345242315463e-16
],
[
-1.8791909993295615,
6.121919981915221,
-1.5764726177215742
],
[
0,
0,
11.47847452
]
] |
[
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.343106
| 0
| 0.001487
| 8
| 8
|
[
"S",
"Tm"
] |
mp-1176501
|
mp-1176501
|
LuBiO3
|
# generated using pymatgen
data_LuBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04535580
_cell_length_b 6.04535580
_cell_length_c 6.04535552
_cell_angle_alpha 58.67412313
_cell_angle_beta 58.67412313
_cell_angle_gamma 58.67413236
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBiO3
_chemical_formula_sum 'Lu2 Bi2 O6'
_cell_volume 151.49129452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77848100 0.77848100 0.77848100 1
Lu Lu1 1 0.27848100 0.27848100 0.27848100 1
Bi Bi2 1 0.99312600 0.99312600 0.99312600 1
Bi Bi3 1 0.49312600 0.49312600 0.49312600 1
O O4 1 0.92957000 0.13779500 0.58261800 1
O O5 1 0.42957000 0.08261800 0.63779500 1
O O6 1 0.63779500 0.42957000 0.08261800 1
O O7 1 0.58261800 0.92957000 0.13779500 1
O O8 1 0.13779500 0.58261800 0.92957000 1
O O9 1 0.08261800 0.63779500 0.42957000 1
|
# generated using pymatgen
data_LuBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92380151
_cell_length_b 5.92380151
_cell_length_c 14.95468700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBiO3
_chemical_formula_sum 'Lu6 Bi6 O18'
_cell_volume 454.47390920
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.66666667 0.33333333 0.11181433 1.0
Lu Lu1 1 0.00000000 0.00000000 0.27848100 1.0
Lu Lu2 1 0.33333333 0.66666667 0.44514767 1.0
Lu Lu3 1 0.66666667 0.33333333 0.61181433 1.0
Lu Lu4 1 0.00000000 0.00000000 0.77848100 1.0
Lu Lu5 1 0.33333333 0.66666667 0.94514767 1.0
Bi Bi6 1 0.66666667 0.33333333 0.32645933 1.0
Bi Bi7 1 0.33333333 0.66666667 0.15979267 1.0
Bi Bi8 1 0.33333333 0.66666667 0.65979267 1.0
Bi Bi9 1 0.00000000 0.00000000 0.49312600 1.0
Bi Bi10 1 0.00000000 0.00000000 0.99312600 1.0
Bi Bi11 1 0.66666667 0.33333333 0.82645933 1.0
O O12 1 0.71290900 0.63404300 0.21666100 1.0
O O13 1 0.37957567 0.41219933 0.04999433 1.0
O O14 1 0.58780067 0.96737633 0.04999433 1.0
O O15 1 0.36595700 0.07886600 0.21666100 1.0
O O16 1 0.92113400 0.28709100 0.21666100 1.0
O O17 1 0.03262367 0.62042433 0.04999433 1.0
O O18 1 0.37957567 0.96737633 0.54999433 1.0
O O19 1 0.04624233 0.74553267 0.38332767 1.0
O O20 1 0.25446733 0.30070967 0.38332767 1.0
O O21 1 0.03262367 0.41219933 0.54999433 1.0
O O22 1 0.58780067 0.62042433 0.54999433 1.0
O O23 1 0.69929033 0.95375767 0.38332767 1.0
O O24 1 0.04624233 0.30070967 0.88332767 1.0
O O25 1 0.71290900 0.07886600 0.71666100 1.0
O O26 1 0.92113400 0.63404300 0.71666100 1.0
O O27 1 0.69929033 0.74553267 0.88332767 1.0
O O28 1 0.25446733 0.95375767 0.88332767 1.0
O O29 1 0.36595700 0.28709100 0.71666100 1.0
|
[
[
5.395291514300883,
3.777636424846988,
8.536324253960752
],
[
1.9300229243796887,
1.3513495759405996,
2.6113014619971517
],
[
6.882896667268154,
4.819217106214011,
5.889455945961207
],
[
3.4176280773469587,
2.392930257307623,
6.009788673997606
],
[
2.353623137348711,
4.510806932275822,
5.21383870808567
],
[
1.1854599631346998,
2.0845200833694344,
6.6252012602752135
],
[
3.3449695967208632,
3.0949472415965005,
8.23651646808567
],
[
5.82954660385561,
2.8271967826722837,
6.504868532238815
],
[
3.2520987864035664,
0.6686603926901115,
4.206864294555834
],
[
3.43957037783113,
0.4009099337658959,
7.229542054555834
]
] |
[
[
5.164088672814096,
0,
2.9023450319636015
],
[
1.7664485070282954,
4.852573697812776,
2.9023450319636015
],
[
0,
0,
6.04535552
]
] |
[
71,
71,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.855161
| 3.1861
| 0.027742
| 161
| 161
|
[
"Bi",
"Lu",
"O"
] |
mp-1183387
|
mp-1183387
|
BaEu3
|
# generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20137118
_cell_length_b 7.20137118
_cell_length_c 7.20137118
_cell_angle_alpha 133.01219883
_cell_angle_beta 133.01219883
_cell_angle_gamma 68.63499095
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEu3
_chemical_formula_sum 'Ba1 Eu3'
_cell_volume 196.08008688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.75000000 0.25000000 0.50000000 1
Eu Eu2 1 0.25000000 0.75000000 0.50000000 1
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74167400
_cell_length_b 5.74167400
_cell_length_c 11.89560200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEu3
_chemical_formula_sum 'Ba2 Eu6'
_cell_volume 392.16017343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu2 1 0.50000000 0.00000000 0.75000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu4 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.25000000 1.0
Eu Eu6 1 0.50000000 0.00000000 0.25000000 1.0
Eu Eu7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.700536787095885,
1.2927123159209,
1.311758975332137
],
[
0.5702029994997585,
3.878136947762701,
1.3117589757378316
],
[
2.135369893297822,
2.5854246318418,
4.912444565534984
]
] |
[
[
5.265703680893948,
0,
-2.2889266148707095
],
[
-0.9949638942983046,
5.170849263683601,
-2.2889266140593203
],
[
0,
0,
7.20137118
]
] |
[
56,
63,
63,
63
] |
[
1,
1,
1
] | 0.073171
| 0
| 0.073171
| 139
| 139
|
[
"Ba",
"Eu"
] |
mp-1214156
|
mp-1214156
|
Ca2FeP2(H2O5)2
|
# generated using pymatgen
data_Ca2FeP2(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56352359
_cell_length_b 5.78169826
_cell_length_c 6.63396036
_cell_angle_alpha 89.91364299
_cell_angle_beta 103.13226929
_cell_angle_gamma 108.59464776
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2FeP2(H2O5)2
_chemical_formula_sum 'Ca2 Fe1 P2 H4 O10'
_cell_volume 196.38072376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16803500 0.40186000 0.76758800 1
Ca Ca1 1 0.83196500 0.59814000 0.23241200 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
P P3 1 0.14830200 0.24213400 0.23291900 1
P P4 1 0.85169800 0.75786600 0.76708100 1
H H5 1 0.41644100 0.72093600 0.33395300 1
H H6 1 0.58355900 0.27906400 0.66604700 1
H H7 1 0.30966300 0.06679800 0.57058000 1
H H8 1 0.69033700 0.93320200 0.42942000 1
O O9 1 0.37500400 0.29805500 0.11598800 1
O O10 1 0.62499600 0.70194500 0.88401200 1
O O11 1 0.11899400 0.99965400 0.33431100 1
O O12 1 0.88100600 0.00034600 0.66568900 1
O O13 1 0.43195000 0.15482800 0.70572300 1
O O14 1 0.56805000 0.84517200 0.29427700 1
O O15 1 0.89419900 0.24154000 0.06898700 1
O O16 1 0.10580100 0.75846000 0.93101300 1
O O17 1 0.20086700 0.45922800 0.39660600 1
O O18 1 0.79913300 0.54077200 0.60339400 1
|
# generated using pymatgen
data_Ca2FeP2(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56352359
_cell_length_b 5.78169826
_cell_length_c 6.63396036
_cell_angle_alpha 89.91364299
_cell_angle_beta 103.13226929
_cell_angle_gamma 108.59464776
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2FeP2(H2O5)2
_chemical_formula_sum 'Ca2 Fe1 P2 H4 O10'
_cell_volume 196.38072354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16803500 0.40186000 0.76758800 1.0
Ca Ca1 1 0.83196500 0.59814000 0.23241200 1.0
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1.0
P P3 1 0.14830200 0.24213400 0.23291900 1.0
P P4 1 0.85169800 0.75786600 0.76708100 1.0
H H5 1 0.41644100 0.72093600 0.33395300 1.0
H H6 1 0.58355900 0.27906400 0.66604700 1.0
H H7 1 0.30966300 0.06679800 0.57058000 1.0
H H8 1 0.69033700 0.93320200 0.42942000 1.0
O O9 1 0.37500400 0.29805500 0.11598800 1.0
O O10 1 0.62499600 0.70194500 0.88401200 1.0
O O11 1 0.11899400 0.99965400 0.33431100 1.0
O O12 1 0.88100600 0.00034600 0.66568900 1.0
O O13 1 0.43195000 0.15482800 0.70572300 1.0
O O14 1 0.56805000 0.84517200 0.29427700 1.0
O O15 1 0.89419900 0.24154000 0.06898700 1.0
O O16 1 0.10580100 0.75846000 0.93101300 1.0
O O17 1 0.20086700 0.45922800 0.39660600 1.0
O O18 1 0.79913300 0.54077200 0.60339400 1.0
|
[
[
2.0415548967783637,
3.2680421363026246,
1.7594258820083617
],
[
5.267562524317722,
2.19563214781585,
6.147280290061861
],
[
2.7090136100208664,
0,
7.265976138951234
],
[
2.2366972390988877,
4.140732975007732,
5.282847591958312
],
[
5.072420181997198,
1.3229413091107418,
2.623858580111911
],
[
2.7840238694084314,
1.5247148004232378,
4.947355796526453
],
[
4.525093551687655,
3.938959483695237,
2.9593503755437722
],
[
3.442531720844108,
5.098711769287928,
3.2483112215238106
],
[
3.8665857002519783,
0.364962514830546,
4.6583949505464135
],
[
3.3592231908036285,
3.835198845365543,
6.344634383245762
],
[
3.9498942302924576,
1.6284754387529317,
1.5620717888244608
],
[
0.6453670482312103,
0.0018904313023041532,
4.566569624421028
],
[
6.663750372864874,
5.46178385281617,
3.3401365476491964
],
[
3.9386133451025365,
4.61774452205698,
2.505585427919162
],
[
3.370504075993549,
0.8459297620614944,
5.401120744151062
],
[
6.2791107960257815,
4.143978397532498,
7.313208504905586
],
[
1.0300066250703037,
1.3196958865859763,
0.593497667164639
],
[
2.1109515038126876,
2.954602069971316,
4.261506529057841
],
[
5.198165917283399,
2.509072214147159,
3.6451996430123836
]
] |
[
[
5.418027220041733,
0,
1.2640315579024686
],
[
1.8910902010543535,
5.463674284118475,
0.008714254167756117
],
[
0,
0,
6.63396036
]
] |
[
20,
20,
26,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.446326
| 4.4082
| 0.002544
| 2
| 2
|
[
"Ca",
"Fe",
"H",
"O",
"P"
] |
mp-1293586
|
mp-1293586
|
BaYMnCoO5
|
# generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93670630
_cell_length_b 8.70712170
_cell_length_c 7.83677402
_cell_angle_alpha 63.33143140
_cell_angle_beta 89.98146637
_cell_angle_gamma 90.07171454
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYMnCoO5
_chemical_formula_sum 'Ba2 Y2 Mn2 Co2 O10'
_cell_volume 240.04694489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00416800 0.98501200 0.00715300 1
Ba Ba1 1 0.99988900 0.99217900 0.49926600 1
Y Y2 1 0.00174500 0.50841700 0.24649200 1
Y Y3 1 0.99924900 0.50886400 0.74594600 1
Mn Mn4 1 0.49934400 0.26493600 0.11654400 1
Mn Mn5 1 0.50075900 0.26634000 0.61761700 1
Co Co6 1 0.50882300 0.73677500 0.38227500 1
Co Co7 1 0.49922400 0.74182300 0.87651800 1
O O8 1 0.49464900 0.00118100 0.24866200 1
O O9 1 0.50001300 0.00123600 0.75033500 1
O O10 1 0.99913100 0.67156600 0.91590300 1
O O11 1 0.99627400 0.68794600 0.40679300 1
O O12 1 0.49876000 0.68289200 0.16858200 1
O O13 1 0.49759100 0.68506800 0.65066800 1
O O14 1 0.99952600 0.30577000 0.09689300 1
O O15 1 0.00078200 0.31336400 0.59358300 1
O O16 1 0.50034700 0.32156200 0.33864100 1
O O17 1 0.49972700 0.32506600 0.83812800 1
|
# generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83677402
_cell_length_b 3.93670630
_cell_length_c 8.70712170
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.66856860
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYMnCoO5
_chemical_formula_sum 'Ba2 Y2 Mn2 Co2 O10'
_cell_volume 240.04725071
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99284700 0.50000000 0.98501200 1.0
Ba Ba1 1 0.50073400 0.50000000 0.99217900 1.0
Y Y2 1 0.75350800 0.50000000 0.50841700 1.0
Y Y3 1 0.25405400 0.50000000 0.50886400 1.0
Mn Mn4 1 0.88345600 0.00000000 0.26493600 1.0
Mn Mn5 1 0.38238300 0.00000000 0.26634000 1.0
Co Co6 1 0.61772500 0.00000000 0.73677500 1.0
Co Co7 1 0.12348200 0.00000000 0.74182300 1.0
O O8 1 0.75133800 0.00000000 0.00118100 1.0
O O9 1 0.24966500 0.00000000 0.00123600 1.0
O O10 1 0.08409700 0.50000000 0.67156600 1.0
O O11 1 0.59320700 0.50000000 0.68794600 1.0
O O12 1 0.83141800 0.00000000 0.68289200 1.0
O O13 1 0.34933200 0.00000000 0.68506800 1.0
O O14 1 0.90310700 0.50000000 0.30577000 1.0
O O15 1 0.40641700 0.50000000 0.31336400 1.0
O O16 1 0.66135900 0.00000000 0.32156200 1.0
O O17 1 0.16187200 0.00000000 0.32506600 1.0
|
[
[
0.0164578030966396,
0.05009300883379564,
0.10536312820927024
],
[
3.939729910839009,
3.496398175368911,
-1.6830781145411815
],
[
0.008579590655544117,
1.7262024232433888,
3.413277983512872
],
[
3.938921768577716,
5.223917177063405,
1.657536369313836
],
[
1.9665776573427003,
0.816166590455177,
5.99282377555368
],
[
1.9756242970911673,
4.325219325723804,
4.218146698315074
],
[
2.0057371816487413,
2.6771012095539257,
0.9498365793371634
],
[
1.9713775889012153,
6.138322929816986,
-0.8325998810830738
],
[
1.949011407204238,
1.741399100046036,
7.8246396060554
],
[
1.9736082504667571,
5.254653681435212,
6.059617472142924
],
[
3.939636317935301,
6.414139112246602,
-0.3569320182439887
],
[
3.924857195288846,
2.8488026481932396,
1.2911596058729582
],
[
1.9646396374068307,
1.180592704490275,
2.170590228952371
],
[
1.9633821133241571,
4.556678019274171,
0.455962829827275
],
[
3.935509416243547,
0.6785491269303738,
5.708861605241701
],
[
0.00719649672408304,
4.156907376288401,
3.890775898693871
],
[
1.9720669733753986,
2.3715289535139656,
4.718581869536582
],
[
1.9730914191696378,
5.869474808870613,
2.931188358653145
]
] |
[
[
3.9367032162999194,
0,
0.00492739622540112
],
[
0.006937521473722299,
7.00307686757943,
-3.5173702247725696
],
[
0,
0,
8.707121699999998
]
] |
[
56,
56,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.596369
| 0
| 0.037459
| 6
| 6
|
[
"Ba",
"Co",
"Mn",
"O",
"Y"
] |
mp-1223766
|
mp-1223766
|
K2Ba(FeAs)6
|
# generated using pymatgen
data_K2Ba(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61210276
_cell_length_b 8.61210276
_cell_length_c 7.18634711
_cell_angle_alpha 68.93718157
_cell_angle_beta 68.93718157
_cell_angle_gamma 36.80656354
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ba(FeAs)6
_chemical_formula_sum 'K2 Ba1 Fe6 As6'
_cell_volume 295.53620202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66996100 0.66996100 0.00022600 1
K K1 1 0.33003900 0.33003900 0.99977400 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.75096800 0.24903200 0.50000000 1
Fe Fe4 1 0.08353300 0.58398300 0.49945900 1
Fe Fe5 1 0.41601700 0.91646700 0.50054100 1
Fe Fe6 1 0.58398300 0.08353300 0.49945900 1
Fe Fe7 1 0.91646700 0.41601700 0.50054100 1
Fe Fe8 1 0.24903200 0.75096800 0.50000000 1
As As9 1 0.88208700 0.88208700 0.69737700 1
As As10 1 0.21781600 0.21781600 0.69429200 1
As As11 1 0.55184300 0.55184300 0.69697800 1
As As12 1 0.44815700 0.44815700 0.30302200 1
As As13 1 0.78218400 0.78218400 0.30570800 1
As As14 1 0.11791300 0.11791300 0.30262300 1
|
# generated using pymatgen
data_K2Ba(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.34332400
_cell_length_b 5.43774000
_cell_length_c 7.18634711
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.25701741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ba(FeAs)6
_chemical_formula_sum 'K4 Ba2 Fe12 As12'
_cell_volume 591.07240469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.16996100 0.50000000 0.99977400 1.0
K K1 1 0.33003900 0.00000000 0.00022600 1.0
K K2 1 0.66996100 0.00000000 0.99977400 1.0
K K3 1 0.83003900 0.50000000 0.00022600 1.0
Ba Ba4 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.24903200 0.50000000 1.0
Fe Fe7 1 0.33375800 0.25022500 0.50054100 1.0
Fe Fe8 1 0.16624200 0.75022500 0.49945900 1.0
Fe Fe9 1 0.33375800 0.74977500 0.50054100 1.0
Fe Fe10 1 0.16624200 0.24977500 0.49945900 1.0
Fe Fe11 1 0.00000000 0.75096800 0.50000000 1.0
Fe Fe12 1 0.50000000 0.74903200 0.50000000 1.0
Fe Fe13 1 0.83375800 0.75022500 0.50054100 1.0
Fe Fe14 1 0.66624200 0.25022500 0.49945900 1.0
Fe Fe15 1 0.83375800 0.24977500 0.50054100 1.0
Fe Fe16 1 0.66624200 0.74977500 0.49945900 1.0
Fe Fe17 1 0.50000000 0.25096800 0.50000000 1.0
As As18 1 0.38208700 0.50000000 0.30262300 1.0
As As19 1 0.21781600 0.00000000 0.30570800 1.0
As As20 1 0.05184300 0.50000000 0.30302200 1.0
As As21 1 0.44815700 0.00000000 0.69697800 1.0
As As22 1 0.28218400 0.50000000 0.69429200 1.0
As As23 1 0.11791300 0.00000000 0.69737700 1.0
As As24 1 0.88208700 0.00000000 0.30262300 1.0
As As25 1 0.71781600 0.50000000 0.30570800 1.0
As As26 1 0.55184300 0.00000000 0.30302200 1.0
As As27 1 0.94815700 0.50000000 0.69697800 1.0
As As28 1 0.78218400 0.00000000 0.69429200 1.0
As As29 1 0.61791300 0.50000000 0.69737700 1.0
|
[
[
1.7026891191547124,
0.0015031083729968768,
5.117493654360199
],
[
2.5976358227471477,
6.649418896040647,
-0.8048144595692872
],
[
0,
0,
0
],
[
3.4450676860980454,
3.3254610022068216,
-2.5805517931806454
],
[
1.7173050869845836,
3.3218628534024335,
0.8592465398917902
],
[
0.000876653710851577,
3.329059151011208,
4.312561640637587
],
[
4.299448288191009,
3.3218628534024335,
0.00011755415332819417
],
[
2.5830198549172763,
3.32905915101121,
3.453432654899123
],
[
0.855257255803815,
3.3254610022068216,
-1.7188717720284408
],
[
0.009120495611192039,
4.638200034671973,
0.027411979021788272
],
[
3.4391725228573313,
4.617681940288358,
1.7244544916900306
],
[
1.7134044151381043,
4.635546316792213,
5.14969886351008
],
[
2.5869205267637563,
2.015375687621431,
-0.8370196687191639
],
[
0.8611524190445289,
2.0332400641252857,
2.588224703100886
],
[
4.291204446290668,
2.0127219697416696,
4.285267215769126
]
] |
[
[
5.159642723961284,
0,
-1.7167129298400692
],
[
-0.8593177820594232,
6.650922004413643,
-2.582710635369017
],
[
0,
0,
8.612102760000003
]
] |
[
19,
19,
56,
26,
26,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.371318
| 0
| 0.00779
| 12
| 12
|
[
"As",
"Ba",
"Fe",
"K"
] |
mp-1101926
|
mp-1101926
|
EuAs
|
# generated using pymatgen
data_EuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00021352
_cell_length_b 8.00021352
_cell_length_c 6.20900600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAs
_chemical_formula_sum 'Eu6 As6'
_cell_volume 344.15642724
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.34176900 0.34176900 0.50000000 1
Eu Eu1 1 0.65823100 0.00000000 0.50000000 1
Eu Eu2 1 0.00000000 0.65823100 0.50000000 1
Eu Eu3 1 0.67464700 0.67464700 0.00000000 1
Eu Eu4 1 0.32535300 0.00000000 0.00000000 1
Eu Eu5 1 0.00000000 0.32535300 0.00000000 1
As As6 1 0.00000000 0.00000000 0.72778900 1
As As7 1 0.00000000 0.00000000 0.27221100 1
As As8 1 0.66666700 0.33333300 0.76665500 1
As As9 1 0.66666700 0.33333300 0.23334500 1
As As10 1 0.33333300 0.66666700 0.76665500 1
As As11 1 0.33333300 0.66666700 0.23334500 1
|
# generated using pymatgen
data_EuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00021352
_cell_length_b 8.00021352
_cell_length_c 6.20900600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAs
_chemical_formula_sum 'Eu6 As6'
_cell_volume 344.15641374
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.34176900 0.34176900 0.50000000 1.0
Eu Eu1 1 0.65823100 0.00000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.65823100 0.50000000 1.0
Eu Eu3 1 0.67464700 0.67464700 0.00000000 1.0
Eu Eu4 1 0.32535300 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.32535300 0.00000000 1.0
As As6 1 0.00000000 0.00000000 0.72778900 1.0
As As7 1 0.00000000 0.00000000 0.27221100 1.0
As As8 1 0.66666667 0.33333333 0.76665500 1.0
As As9 1 0.66666667 0.33333333 0.23334500 1.0
As As10 1 0.33333333 0.66666667 0.76665500 1.0
As As11 1 0.33333333 0.66666667 0.23334500 1.0
|
[
[
3.1045030000000016,
4.560480040703458,
-2.6329945919190765
],
[
3.1045030000000007,
2.3679083832745342,
1.367112321533975
],
[
3.104503,
2.6214722232175815e-16,
5.265988545483121
],
[
6.2090060000000005,
2.254171958906512,
-1.3014468924505942
],
[
6.209006000000001,
4.67421646507148,
2.6986596981760536
],
[
1.0160146054768043e-31,
3.398067257604082e-17,
2.6028934693725607
],
[
1.6901597322659991,
0,
1.0349243530836516e-16
],
[
4.518846267734,
0,
2.766995308809703e-16
],
[
1.4488405050700008,
2.3094628079926642,
4.000106598366007
],
[
4.760165494930001,
2.3094628079926642,
4.000106598366007
],
[
1.4488405050700017,
4.6189256159853285,
-3.232679879339213e-7
],
[
4.760165494930002,
4.6189256159853285,
-3.232679879339213e-7
]
] |
[
[
6.209006,
0,
3.801919661893355e-16
],
[
2.652581105404996e-15,
6.928388423977992,
-4.000107244901982
],
[
0,
0,
8.00021352
]
] |
[
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.147416
| 0
| 0
| 189
| 189
|
[
"As",
"Eu"
] |
mp-545512
|
mp-545512
|
CaO
|
# generated using pymatgen
data_CaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00750240
_cell_length_b 4.00750240
_cell_length_c 4.81771300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000661
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaO
_chemical_formula_sum 'Ca2 O2'
_cell_volume 67.00683575
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ca Ca1 1 0.66666700 0.33333300 0.25000000 1
O O2 1 0.33333300 0.66666700 0.25000000 1
O O3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_CaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00750240
_cell_length_b 4.00750240
_cell_length_c 4.81771300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaO
_chemical_formula_sum 'Ca2 O2'
_cell_volume 67.00684020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333333 0.66666667 0.75000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.25000000 1.0
O O2 1 0.33333333 0.66666667 0.25000000 1.0
O O3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
2.003750999804984,
1.156866333236582,
1.204428250000001
],
[
7.373723855175323e-17,
2.313732666473164,
3.613284750000001
],
[
2.003750999804984,
1.156866333236582,
3.613284750000001
],
[
7.373723855175323e-17,
2.313732666473164,
1.2044282500000005
]
] |
[
[
4.007501999609968,
0,
1.1352329230596165e-15
],
[
-2.0037509998049843,
3.4705989997097455,
2.453887493367668e-16
],
[
0,
0,
4.817713
]
] |
[
20,
20,
8,
8
] |
[
1,
1,
1
] | -3.240981
| 3.12
| 0.065034
| 194
| 194
|
[
"Ca",
"O"
] |
mvc-11037
|
mvc-11037
|
CaMn4O8
|
# generated using pymatgen
data_CaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60825118
_cell_length_b 6.60825118
_cell_length_c 6.60825034
_cell_angle_alpha 53.90729929
_cell_angle_beta 53.90729929
_cell_angle_gamma 53.90729762
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn4O8
_chemical_formula_sum 'Ca1 Mn4 O8'
_cell_volume 175.00490781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.30143600 0.75853700 0.75853700 1
O O6 1 0.24146300 0.24146300 0.69856400 1
O O7 1 0.69856400 0.24146300 0.24146300 1
O O8 1 0.24146300 0.69856400 0.24146300 1
O O9 1 0.27496000 0.27496000 0.27496000 1
O O10 1 0.72504000 0.72504000 0.72504000 1
O O11 1 0.75853700 0.30143600 0.75853700 1
O O12 1 0.75853700 0.75853700 0.30143600 1
|
# generated using pymatgen
data_CaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99063789
_cell_length_b 5.99063789
_cell_length_c 16.89253071
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn4O8
_chemical_formula_sum 'Ca3 Mn12 O24'
_cell_volume 525.01472890
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 1.00000000 1.00000000 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn8 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn9 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn10 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn11 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn12 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn13 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn14 1 0.33333333 0.66666667 0.66666667 1.0
O O15 1 0.02859933 0.51429967 0.27283667 1.0
O O16 1 0.18096633 0.36193267 0.06049667 1.0
O O17 1 0.63806733 0.81903367 0.06049667 1.0
O O18 1 0.18096633 0.81903367 0.06049667 1.0
O O19 1 0.00000000 0.00000000 0.27496000 1.0
O O20 1 0.66666667 0.33333333 0.05837333 1.0
O O21 1 0.48570033 0.51429967 0.27283667 1.0
O O22 1 0.48570033 0.97140067 0.27283667 1.0
O O23 1 0.69526600 0.84763300 0.60617000 1.0
O O24 1 0.84763300 0.69526600 0.39383000 1.0
O O25 1 0.30473400 0.15236700 0.39383000 1.0
O O26 1 0.84763300 0.15236700 0.39383000 1.0
O O27 1 0.66666667 0.33333333 0.60829333 1.0
O O28 1 0.33333333 0.66666667 0.39170667 1.0
O O29 1 0.15236700 0.84763300 0.60617000 1.0
O O30 1 0.15236700 0.30473400 0.60617000 1.0
O O31 1 0.36193267 0.18096633 0.93950333 1.0
O O32 1 0.51429967 0.02859933 0.72716333 1.0
O O33 1 0.97140067 0.48570033 0.72716333 1.0
O O34 1 0.51429967 0.48570033 0.72716333 1.0
O O35 1 0.33333333 0.66666667 0.94162667 1.0
O O36 1 0.00000000 0.00000000 0.72504000 1.0
O O37 1 0.81903367 0.18096633 0.93950333 1.0
O O38 1 0.81903367 0.63806733 0.93950333 1.0
|
[
[
3.6597255811082166,
2.47971026116044,
6.019498239514092
],
[
2.6699480432634637,
5.001491690588657e-17,
1.357686534757046
],
[
0.9897775378447528,
2.47971026116044,
1.357686534757046
],
[
3.6597255811082166,
2.47971026116044,
2.715373069514092
],
[
0,
0,
0
],
[
4.647217921581418,
1.4949478845663167,
4.077553492818659
],
[
1.7673766359822667,
1.1975165575811668,
6.720243240761561
],
[
2.6722332406350153,
3.4644726377545627,
7.961442986209524
],
[
4.208248477029811,
1.197516557581167,
7.961442986209524
],
[
2.01255629156303,
1.3636422668173487,
2.6504747579279893
],
[
5.306894870653402,
3.5957782555035305,
9.388521721100194
],
[
3.1112026851866212,
3.7619039647397132,
4.077553492818659
],
[
5.552074526234167,
3.7619039647397137,
5.31875323826662
]
] |
[
[
5.339896086526927,
0,
2.715373069514092
],
[
1.9795550756895055,
4.95942052232088,
2.715373069514092
],
[
0,
0,
6.60825034
]
] |
[
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.137016
| 0
| 0.05442
| 166
| 166
|
[
"Ca",
"Mn",
"O"
] |
mp-571217
|
mp-571217
|
La3SiPd5
|
# generated using pymatgen
data_La3SiPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54081696
_cell_length_b 8.54081696
_cell_length_c 8.54081696
_cell_angle_alpha 127.51362406
_cell_angle_beta 126.35937432
_cell_angle_gamma 78.35787411
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3SiPd5
_chemical_formula_sum 'La6 Si2 Pd10'
_cell_volume 385.41035544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81885500 0.04883700 0.77001800 1
La La1 1 0.22118000 0.45116300 0.77001800 1
La La2 1 0.18114500 0.95116300 0.22998200 1
La La3 1 0.38600700 0.25000000 0.13600700 1
La La4 1 0.77882000 0.54883700 0.22998200 1
La La5 1 0.61399300 0.75000000 0.86399300 1
Si Si6 1 0.21018700 0.75000000 0.46018700 1
Si Si7 1 0.78981300 0.25000000 0.53981300 1
Pd Pd8 1 0.82843100 0.58926500 0.63531700 1
Pd Pd9 1 0.54605200 0.30688600 0.63531700 1
Pd Pd10 1 0.45394800 0.08926500 0.76083400 1
Pd Pd11 1 0.82843100 0.19311400 0.23916600 1
Pd Pd12 1 0.17156900 0.41073500 0.36468300 1
Pd Pd13 1 0.45394800 0.69311400 0.36468300 1
Pd Pd14 1 0.54605200 0.91073500 0.23916600 1
Pd Pd15 1 0.17156900 0.80688600 0.76083400 1
Pd Pd16 1 0.00000000 0.00000000 0.50000000 1
Pd Pd17 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_La3SiPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55319200
_cell_length_b 7.70713000
_cell_length_c 13.24128601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3SiPd5
_chemical_formula_sum 'La12 Si4 Pd20'
_cell_volume 770.82071181
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.72998200 0.45116300 1.0
La La1 1 0.50000000 0.72998200 0.04883700 1.0
La La2 1 0.00000000 0.77001800 0.04883700 1.0
La La3 1 0.50000000 0.36399300 0.25000000 1.0
La La4 1 0.00000000 0.77001800 0.45116300 1.0
La La5 1 0.00000000 0.13600700 0.25000000 1.0
La La6 1 0.00000000 0.22998200 0.95116300 1.0
La La7 1 0.00000000 0.22998200 0.54883700 1.0
La La8 1 0.50000000 0.27001800 0.54883700 1.0
La La9 1 0.00000000 0.86399300 0.75000000 1.0
La La10 1 0.50000000 0.27001800 0.95116300 1.0
La La11 1 0.50000000 0.63600700 0.75000000 1.0
Si Si12 1 0.00000000 0.53981300 0.25000000 1.0
Si Si13 1 0.50000000 0.96018700 0.25000000 1.0
Si Si14 1 0.50000000 0.03981300 0.75000000 1.0
Si Si15 1 0.00000000 0.46018700 0.75000000 1.0
Pd Pd16 1 0.30192450 0.06275850 0.10881050 1.0
Pd Pd17 1 0.30192450 0.06275850 0.39118950 1.0
Pd Pd18 1 0.80192450 0.43724150 0.10881050 1.0
Pd Pd19 1 0.69807550 0.06275850 0.10881050 1.0
Pd Pd20 1 0.19807550 0.43724150 0.39118950 1.0
Pd Pd21 1 0.19807550 0.43724150 0.10881050 1.0
Pd Pd22 1 0.69807550 0.06275850 0.39118950 1.0
Pd Pd23 1 0.80192450 0.43724150 0.39118950 1.0
Pd Pd24 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd25 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd26 1 0.80192450 0.56275850 0.60881050 1.0
Pd Pd27 1 0.80192450 0.56275850 0.89118950 1.0
Pd Pd28 1 0.30192450 0.93724150 0.60881050 1.0
Pd Pd29 1 0.19807550 0.56275850 0.60881050 1.0
Pd Pd30 1 0.69807550 0.93724150 0.89118950 1.0
Pd Pd31 1 0.69807550 0.93724150 0.60881050 1.0
Pd Pd32 1 0.19807550 0.56275850 0.89118950 1.0
Pd Pd33 1 0.30192450 0.93724150 0.89118950 1.0
Pd Pd34 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd35 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
6.133248754184841,
1.2066005184617012,
3.8999097256036133
],
[
2.383010835047793,
5.187692819500081,
-3.707108871059936
],
[
-1.0729547238302712,
5.454364556266838,
-2.176389216927197
],
[
4.028384820030743,
4.0897859291278,
-0.3696116908277576
],
[
2.6772831953067766,
1.4732722552284585,
5.430629379736352
],
[
1.0319092103238274,
2.571179145600739,
2.0931321995041743
],
[
0.33964232537440475,
5.260916808566572,
0.6889329816984389
],
[
4.720651704980165,
1.4000482661619675,
1.034587526977977
],
[
5.172239362893687,
1.1428151169061005,
-1.4328619404587115
],
[
-0.17348902283803508,
3.023731773742871,
4.8054573771709
],
[
1.1429179363623718,
3.637233300985668,
-1.0651500668679965
],
[
2.4884553259947055,
1.142815116906102,
-0.10976277452296519
],
[
-0.11194533253911752,
5.5181499578224384,
3.156382449135128
],
[
5.233783053192605,
3.637233300985668,
-3.0819368684944832
],
[
3.9173760939921993,
3.0237317737428717,
2.7886705755444128
],
[
2.5718387043598647,
5.5181499578224384,
1.8332832831993828
],
[
3.387324576864607,
0,
2.6004654962188827
],
[
-1.7143551233746452,
6.660965074728539,
0.7929979962386504
]
] |
[
[
6.774649153729215,
0,
-3.3398859675622345
],
[
-1.7143551233746455,
6.660965074728539,
-3.47741048376135
],
[
0,
0,
8.54081696
]
] |
[
57,
57,
57,
57,
57,
57,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.9041
| 0
| 0
| 74
| 74
|
[
"La",
"Pd",
"Si"
] |
mp-1094616
|
mp-1094616
|
MgGa2
|
# generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46434567
_cell_length_b 7.46434567
_cell_length_c 4.89321800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.02704710
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 115.10293211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10928900 0.89071100 0.25000000 1
Mg Mg1 1 0.89071100 0.10928900 0.75000000 1
Ga Ga2 1 0.44225700 0.55774300 0.25000000 1
Ga Ga3 1 0.77789800 0.22210200 0.25000000 1
Ga Ga4 1 0.22210200 0.77789800 0.75000000 1
Ga Ga5 1 0.55774300 0.44225700 0.75000000 1
|
# generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22772000
_cell_length_b 14.57558399
_cell_length_c 4.89321800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg4 Ga8'
_cell_volume 230.20586398
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.89071100 0.25000000 1.0
Mg Mg1 1 0.50000000 0.60928900 0.75000000 1.0
Mg Mg2 1 0.50000000 0.39071100 0.25000000 1.0
Mg Mg3 1 0.00000000 0.10928900 0.75000000 1.0
Ga Ga4 1 0.00000000 0.55774300 0.25000000 1.0
Ga Ga5 1 0.50000000 0.72210200 0.25000000 1.0
Ga Ga6 1 0.00000000 0.77789800 0.75000000 1.0
Ga Ga7 1 0.50000000 0.94225700 0.75000000 1.0
Ga Ga8 1 0.50000000 0.05774300 0.25000000 1.0
Ga Ga9 1 0.00000000 0.22210200 0.25000000 1.0
Ga Ga10 1 0.50000000 0.27789800 0.75000000 1.0
Ga Ga11 1 0.00000000 0.44225700 0.75000000 1.0
|
[
[
0.34441061701476894,
1.2233045,
1.5552730346001091
],
[
2.8069643339388404,
3.6699135,
5.211209966172883
],
[
1.3937176316838902,
1.2233045,
6.293683595450051
],
[
2.45144827159691,
1.2233045,
3.605787491336969
],
[
0.6999266793566987,
3.6699135,
3.1606955094360236
],
[
1.7576573192697187,
3.6699135,
0.4727994053229413
]
] |
[
[
3.1513749509536084,
0,
-0.697862669227007
],
[
7.868894695605411e-16,
4.893218,
2.996231880615107e-16
],
[
0,
0,
7.464345669999999
]
] |
[
12,
12,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.059943
| 0
| 0.069695
| 63
| 63
|
[
"Ga",
"Mg"
] |
mp-20582
|
mp-20582
|
LaIn
|
# generated using pymatgen
data_LaIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96176400
_cell_length_b 3.96176400
_cell_length_c 3.96176400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn
_chemical_formula_sum 'La1 In1'
_cell_volume 62.18216000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LaIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96176400
_cell_length_b 3.96176400
_cell_length_c 3.96176400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn
_chemical_formula_sum 'La1 In1'
_cell_volume 62.18216000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9808819999999998,
1.980882,
1.9808820000000003
],
[
0,
0,
0
]
] |
[
[
3.961764,
0,
2.425880800788607e-16
],
[
-2.425880800788607e-16,
3.961764,
2.425880800788607e-16
],
[
0,
0,
3.961764
]
] |
[
57,
49
] |
[
1,
1,
1
] | -0.504961
| 0
| 0
| 221
| 221
|
[
"In",
"La"
] |
mp-1094850
|
mp-1094850
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13872697
_cell_length_b 3.13872697
_cell_length_c 4.68777500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997839
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg1 Ga1'
_cell_volume 39.99489533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13872697
_cell_length_b 3.13872697
_cell_length_c 4.68777500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg1 Ga1'
_cell_volume 39.99488649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
9.462565545055707e-16,
1.8121446637388727,
2.3438875000000006
]
] |
[
[
3.1387279952181393,
0,
8.891292773022515e-16
],
[
-1.5693639976090685,
2.718216995608309,
1.9219159686039849e-16
],
[
0,
0,
4.687775
]
] |
[
12,
31
] |
[
1,
1,
1
] | -0.0935
| 0
| 0.054818
| 187
| 187
|
[
"Ga",
"Mg"
] |
mp-756146
|
mp-756146
|
Mg(AgO2)2
|
# generated using pymatgen
data_Mg(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22747057
_cell_length_b 7.22747057
_cell_length_c 7.22747057
_cell_angle_alpha 131.89124711
_cell_angle_beta 131.89124711
_cell_angle_gamma 70.40084458
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AgO2)2
_chemical_formula_sum 'Mg2 Ag4 O8'
_cell_volume 205.01777849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.75000000 0.50000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.87500000 0.12500000 0.25000000 1
Ag Ag3 1 0.87500000 0.62500000 0.75000000 1
Ag Ag4 1 0.87500000 0.12500000 0.75000000 1
Ag Ag5 1 0.37500000 0.12500000 0.25000000 1
O O6 1 0.60627500 0.87170200 0.26542700 1
O O7 1 0.65915200 0.39372500 0.26542700 1
O O8 1 0.12829800 0.39372500 0.73457300 1
O O9 1 0.14372500 0.90915200 0.76542700 1
O O10 1 0.62170200 0.85627500 0.76542700 1
O O11 1 0.09084800 0.85627500 0.23457300 1
O O12 1 0.60627500 0.34084800 0.73457300 1
O O13 1 0.14372500 0.37829800 0.23457300 1
|
# generated using pymatgen
data_Mg(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89188400
_cell_length_b 5.89188400
_cell_length_c 11.81172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AgO2)2
_chemical_formula_sum 'Mg4 Ag8 O16'
_cell_volume 410.03555652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag4 1 0.50000000 0.75000000 0.62500000 1.0
Ag Ag5 1 0.50000000 0.25000000 0.62500000 1.0
Ag Ag6 1 0.75000000 0.00000000 0.87500000 1.0
Ag Ag7 1 0.25000000 0.00000000 0.87500000 1.0
Ag Ag8 1 0.00000000 0.25000000 0.12500000 1.0
Ag Ag9 1 0.00000000 0.75000000 0.12500000 1.0
Ag Ag10 1 0.25000000 0.50000000 0.37500000 1.0
Ag Ag11 1 0.75000000 0.50000000 0.37500000 1.0
O O12 1 0.50000000 0.76542700 0.89372500 1.0
O O13 1 0.26542700 0.00000000 0.60627500 1.0
O O14 1 0.73457300 0.00000000 0.60627500 1.0
O O15 1 0.00000000 0.76542700 0.85627500 1.0
O O16 1 0.26542700 0.50000000 0.64372500 1.0
O O17 1 0.73457300 0.50000000 0.64372500 1.0
O O18 1 0.50000000 0.23457300 0.89372500 1.0
O O19 1 0.00000000 0.23457300 0.85627500 1.0
O O20 1 0.00000000 0.26542700 0.39372500 1.0
O O21 1 0.76542700 0.50000000 0.10627500 1.0
O O22 1 0.23457300 0.50000000 0.10627500 1.0
O O23 1 0.50000000 0.26542700 0.35627500 1.0
O O24 1 0.76542700 0.00000000 0.14372500 1.0
O O25 1 0.23457300 0.00000000 0.14372500 1.0
O O26 1 0.00000000 0.73457300 0.39372500 1.0
O O27 1 0.50000000 0.73457300 0.35627500 1.0
|
[
[
0.5410776893134903,
3.954265692889561,
1.2121829916478584
],
[
2.1541274920542044,
2.6361771285930407,
-2.40155229356956
],
[
4.037716139451664,
3.2952214107413007,
1.8182744870369532
],
[
4.573702196165276,
0.6590442821482609,
3.0190506336043144
],
[
4.573702196165276,
0.6590442821482603,
-0.5946846513956858
],
[
1.8835886473974595,
0.6590442821482602,
0.6060914956065115
],
[
2.8965176326409736,
1.7970714038533613,
-0.738366543404399
],
[
3.124325231435673,
2.0758576799105897,
3.1627325260344468
],
[
0.2682101558004931,
2.0758576799105892,
4.437606167515855
],
[
0.36774823302801685,
1.9945210707849803,
0.8238708825024382
],
[
2.4269950255672015,
4.514585141572012,
1.6004951005624442
],
[
-0.42912005006797915,
4.514585141572012,
2.875368742043854
],
[
2.327456948339678,
4.595921750697621,
-2.0132401844241397
],
[
-0.20131245127327863,
4.79337141762924,
-0.45100275851730215
]
] |
[
[
5.3802270975356326,
0,
-2.4015522940043956
],
[
-1.0719721134272238,
5.272354257186081,
-2.401552293134724
],
[
0,
0,
7.227470570000001
]
] |
[
12,
12,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.065984
| 0.6593
| 0.077003
| 141
| 141
|
[
"Ag",
"Mg",
"O"
] |
mp-1220617
|
mp-1220617
|
Nd2In3Cu
|
# generated using pymatgen
data_Nd2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81601700
_cell_length_b 4.82727118
_cell_length_c 8.39617915
_cell_angle_alpha 90.02603719
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2In3Cu
_chemical_formula_sum 'Nd2 In3 Cu1'
_cell_volume 154.66557097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00002800 0.00785700 1
Nd Nd1 1 0.00000000 0.49995900 0.49683100 1
In In2 1 0.50000000 0.49995600 0.83735200 1
In In3 1 0.50000000 0.49984700 0.18186500 1
In In4 1 0.50000000 0.99996400 0.64726900 1
Cu Cu5 1 0.50000000 0.00004600 0.32882600 1
|
# generated using pymatgen
data_Nd2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81601700
_cell_length_b 4.82727118
_cell_length_c 8.39617915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2In3Cu
_chemical_formula_sum 'Nd2 In3 Cu1'
_cell_volume 154.66558696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00785700 1.0
Nd Nd1 1 0.00000000 0.50000000 0.49683100 1.0
In In2 1 0.50000000 0.50000000 0.83735200 1.0
In In3 1 0.50000000 0.50000000 0.18186500 1.0
In In4 1 0.50000000 0.00000000 0.64726900 1.0
Cu Cu5 1 0.50000000 0.00000000 0.32882600 1.0
|
[
[
-8.27638222430297e-21,
0.00013516357908362328,
0.06596871815852613
],
[
-1.4778042073143886e-16,
2.413437422681043,
4.170385333502774
],
[
1.9080084999999998,
2.4134229408689984,
7.029460660420962
],
[
1.9080084999999998,
2.4128967683647087,
1.5258746170359694
],
[
1.9080084999999998,
4.827096899813438,
5.432392881790344
],
[
1.9080085,
0.0002220544513516668,
2.7608819042686465
]
] |
[
[
3.816017,
0,
2.336636502270943e-16
],
[
-2.9558507943939174e-16,
4.827270681557974,
-0.002193679423464965
],
[
0,
0,
8.39617915
]
] |
[
60,
60,
49,
49,
49,
29
] |
[
1,
1,
1
] | -0.407233
| 0
| 0.034683
| 25
| 25
|
[
"Cu",
"In",
"Nd"
] |
mp-1206504
|
mp-1206504
|
CeGaSi
|
# generated using pymatgen
data_CeGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20997400
_cell_length_b 4.20997400
_cell_length_c 7.76622447
_cell_angle_alpha 105.72638853
_cell_angle_beta 105.72638853
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaSi
_chemical_formula_sum 'Ce2 Ga2 Si2'
_cell_volume 127.13385981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58233300 0.58233300 0.16466700 1
Ce Ce1 1 0.83233300 0.33233300 0.66466700 1
Ga Ga2 1 0.16602100 0.16602100 0.33204100 1
Ga Ga3 1 0.41602100 0.91602100 0.83204100 1
Si Si4 1 0.99864600 0.99864600 0.99729200 1
Si Si5 1 0.24864600 0.74864600 0.49729200 1
|
# generated using pymatgen
data_CeGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20997400
_cell_length_b 4.20997400
_cell_length_c 14.34605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaSi
_chemical_formula_sum 'Ce4 Ga4 Si4'
_cell_volume 254.26771958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.08233400 1.0
Ce Ce1 1 0.50000000 0.00000000 0.33233400 1.0
Ce Ce2 1 0.00000000 0.00000000 0.58233400 1.0
Ce Ce3 1 0.00000000 0.50000000 0.83233400 1.0
Ga Ga4 1 0.00000000 0.00000000 0.16602100 1.0
Ga Ga5 1 0.00000000 0.50000000 0.41602100 1.0
Ga Ga6 1 0.50000000 0.50000000 0.66602100 1.0
Ga Ga7 1 0.50000000 0.00000000 0.91602100 1.0
Si Si8 1 0.50000000 0.50000000 0.49864650 1.0
Si Si9 1 0.00000000 0.50000000 0.24864650 1.0
Si Si10 1 0.00000000 0.00000000 0.99864650 1.0
Si Si11 1 0.50000000 0.00000000 0.74864650 1.0
|
[
[
2.1727291056566065,
2.3524061502300473,
-0.0501459019461577
],
[
1.0793054958121144,
3.362312058975579,
3.8329663329570507
],
[
0.6194318821599623,
0.6706623555033677,
2.199817152699464
],
[
3.578390377778145,
1.6805682642488997,
4.94184203248831
],
[
3.7260179030767056,
4.034153984580362,
5.466108888174314
],
[
2.953906627147507,
1.004436258343766,
2.7240840084822597
]
] |
[
[
4.052382105462675,
0,
-1.1410873551143628
],
[
-0.32131233391529423,
4.039623634982128,
-1.1410873553079455
],
[
0,
0,
7.766224469903208
]
] |
[
58,
58,
31,
31,
14,
14
] |
[
1,
1,
1
] | -0.603201
| 0
| 0.019586
| 109
| 109
|
[
"Ce",
"Ga",
"Si"
] |
mp-2059
|
mp-2059
|
NbAs
|
# generated using pymatgen
data_NbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37610007
_cell_length_b 6.37610007
_cell_length_c 6.37610007
_cell_angle_alpha 148.28319323
_cell_angle_beta 148.28319323
_cell_angle_gamma 45.46748885
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs
_chemical_formula_sum 'Nb2 As2'
_cell_volume 71.40977341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74934300 0.74934300 0.00000000 1
Nb Nb1 1 0.49934300 0.99934300 0.50000000 1
As As2 1 0.16765700 0.16765700 0.00000000 1
As As3 1 0.91765700 0.41765700 0.50000000 1
|
# generated using pymatgen
data_NbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48467800
_cell_length_b 3.48467800
_cell_length_c 11.76148999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs
_chemical_formula_sum 'Nb4 As4'
_cell_volume 142.81954662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.00000000 0.24934300 1.0
Nb Nb1 1 0.00000000 0.00000000 0.49934300 1.0
Nb Nb2 1 0.00000000 0.50000000 0.74934300 1.0
Nb Nb3 1 0.50000000 0.50000000 0.99934300 1.0
As As4 1 0.00000000 0.50000000 0.16765700 1.0
As As5 1 0.50000000 0.50000000 0.41765700 1.0
As As6 1 0.50000000 0.00000000 0.66765700 1.0
As As7 1 0.00000000 0.00000000 0.91765700 1.0
|
[
[
2.309137494283365,
2.5036439672952975,
1.752583568016347
],
[
1.4034993622176348,
3.33892366140577,
4.940633603127214
],
[
0.516643332731561,
0.5601619507019183,
1.8187007988316521
],
[
2.9630561796364008,
1.3954416448123914,
4.0545245024601515
]
] |
[
[
3.3520509789705706,
0,
-0.9522263314823677
],
[
-0.27050154929235215,
3.3411187764418924,
-0.9522263310388976
],
[
0,
0,
6.37610007
]
] |
[
41,
41,
33,
33
] |
[
1,
1,
1
] | -0.668057
| 0
| 0
| 109
| 109
|
[
"Nb",
"As"
] |
mp-1261047
|
mp-1261047
|
AlSbO3
|
# generated using pymatgen
data_AlSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50321717
_cell_length_b 5.11810450
_cell_length_c 11.53031070
_cell_angle_alpha 90.04020737
_cell_angle_beta 89.91727264
_cell_angle_gamma 90.07938599
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbO3
_chemical_formula_sum 'Al4 Sb4 O12'
_cell_volume 324.76246933
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.90202500 0.00249300 0.73764200 1
Al Al1 1 0.42824800 0.49869500 0.26274700 1
Al Al2 1 0.57179200 0.50166400 0.76151500 1
Al Al3 1 0.09819400 0.99743500 0.23896700 1
Sb Sb4 1 0.05698100 0.51001700 0.56551400 1
Sb Sb5 1 0.58131500 0.99166600 0.43518000 1
Sb Sb6 1 0.41800600 0.00905500 0.93375000 1
Sb Sb7 1 0.94456900 0.48956700 0.06693300 1
O O8 1 0.47356300 0.34880100 0.39882500 1
O O9 1 0.94399000 0.15275500 0.60058100 1
O O10 1 0.05764100 0.84678200 0.10184100 1
O O11 1 0.52601600 0.65179800 0.89764800 1
O O12 1 0.33810500 0.52294100 0.66285600 1
O O13 1 0.86357100 0.97469200 0.33723100 1
O O14 1 0.13507100 0.02437600 0.83653300 1
O O15 1 0.66162700 0.47693900 0.16353100 1
O O16 1 0.16611400 0.33369800 0.20163500 1
O O17 1 0.64030400 0.16615500 0.79775100 1
O O18 1 0.35918100 0.83404500 0.29931900 1
O O19 1 0.83368800 0.66642900 0.70000300 1
|
# generated using pymatgen
data_AlSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11810450
_cell_length_b 11.53031070
_cell_length_c 5.50321717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07938599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbO3
_chemical_formula_sum 'Al4 Sb4 O12'
_cell_volume 324.76288714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00252900 0.26235800 0.40191550 1.0
Al Al1 1 0.49873100 0.73725300 0.92813850 1.0
Al Al2 1 0.50126900 0.23725300 0.07186150 1.0
Al Al3 1 0.99747100 0.76235800 0.59808450 1.0
Sb Sb4 1 0.51005300 0.43448600 0.55687150 1.0
Sb Sb5 1 0.99170200 0.56482000 0.08120550 1.0
Sb Sb6 1 0.00829800 0.06482000 0.91879450 1.0
Sb Sb7 1 0.48994700 0.93448600 0.44312850 1.0
O O8 1 0.34883700 0.60117500 0.97345350 1.0
O O9 1 0.15279100 0.39941900 0.44388050 1.0
O O10 1 0.84720900 0.89941900 0.55611950 1.0
O O11 1 0.65116300 0.10117500 0.02654650 1.0
O O12 1 0.52297700 0.33714400 0.83799550 1.0
O O13 1 0.97472800 0.66276900 0.36346150 1.0
O O14 1 0.02527200 0.16276900 0.63653850 1.0
O O15 1 0.47702300 0.83714400 0.16200450 1.0
O O16 1 0.33373400 0.79836500 0.66600450 1.0
O O17 1 0.16619100 0.20224900 0.14019450 1.0
O O18 1 0.83380900 0.70224900 0.85980550 1.0
O O19 1 0.66626600 0.29836500 0.33399550 1.0
|
[
[
5.112216687692148,
4.964029535517145,
8.515991525459572
],
[
2.5689937326834373,
2.3567370311534015,
3.0347578651788134
],
[
2.5548918017268556,
3.146689256032172,
8.786837794940931
],
[
0.013876113085109172,
0.5403818255708774,
2.7561532091834855
],
[
2.508217740138513,
0.3135781901425155,
6.522764730362255
],
[
0.04708353746715261,
3.1990962882837506,
5.022409613311491
],
[
5.07494376522971,
2.3003731936735456,
10.773308161882836
],
[
2.619645829559874,
5.198157938343056,
0.7810970246611046
],
[
3.3365119723161856,
2.606114818245732,
4.604677917498327
],
[
4.343480006331612,
5.194971581977031,
6.9354293740539585
],
[
0.7846247313895468,
0.31721030620741536,
1.1752666846265363
],
[
1.7861417047782706,
2.894774490900571,
10.355590623527432
],
[
2.444213366956736,
1.8606615183681436,
7.647335599110466
],
[
0.13610884009667032,
4.752409245881298,
3.8953309525949567
],
[
4.994373513690482,
0.7433235590940787,
9.650062746229839
],
[
2.682121392133628,
3.6410697813204767,
1.8926991043029016
],
[
3.4114681120442776,
0.9141595878860291,
2.3286272363605196
],
[
4.272583521176643,
3.523724916393416,
9.206399548624448
],
[
0.8521115628879282,
1.9766470913739465,
3.4546911340369233
],
[
1.7136030089030834,
4.5879569362337165,
8.079074546617722
]
] |
[
[
5.1181032397833786,
0,
0.003591634605360569
],
[
0.007619388914440832,
5.503206158939216,
0.007945898871852264
],
[
0,
0,
11.5303107
]
] |
[
13,
13,
13,
13,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.527292
| 3.9107
| 0.061852
| 4
| 4
|
[
"Al",
"O",
"Sb"
] |
mp-28264
|
mp-28264
|
RbH3O2
|
# generated using pymatgen
data_RbH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07548721
_cell_length_b 6.07548721
_cell_length_c 6.02474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.27778751
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH3O2
_chemical_formula_sum 'Rb2 H6 O4'
_cell_volume 145.08074243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15348400 0.84651600 0.77424400 1
Rb Rb1 1 0.84651600 0.15348400 0.27424400 1
H H2 1 0.51197600 0.48802400 0.51180700 1
H H3 1 0.48802400 0.51197600 0.01180700 1
H H4 1 0.08629500 0.30233000 0.80009800 1
H H5 1 0.91370500 0.69767000 0.30009800 1
H H6 1 0.30233000 0.08629500 0.30009800 1
H H7 1 0.69767000 0.91370500 0.80009800 1
O O8 1 0.15940200 0.84059800 0.26440400 1
O O9 1 0.53189800 0.46810200 0.35344900 1
O O10 1 0.84059800 0.15940200 0.76440400 1
O O11 1 0.46810200 0.53189800 0.85344900 1
|
# generated using pymatgen
data_RbH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22775800
_cell_length_b 11.39176201
_cell_length_c 6.02474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH3O2
_chemical_formula_sum 'Rb4 H12 O8'
_cell_volume 290.16148522
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.84651600 0.77424400 1.0
Rb Rb1 1 0.50000000 0.65348400 0.27424400 1.0
Rb Rb2 1 0.50000000 0.34651600 0.77424400 1.0
Rb Rb3 1 0.00000000 0.15348400 0.27424400 1.0
H H4 1 0.50000000 0.98802400 0.51180700 1.0
H H5 1 0.00000000 0.51197600 0.01180700 1.0
H H6 1 0.69431250 0.60801750 0.80009800 1.0
H H7 1 0.80568750 0.89198250 0.30009800 1.0
H H8 1 0.19431250 0.89198250 0.30009800 1.0
H H9 1 0.30568750 0.60801750 0.80009800 1.0
H H10 1 0.00000000 0.48802400 0.51180700 1.0
H H11 1 0.50000000 0.01197600 0.01180700 1.0
H H12 1 0.19431250 0.10801750 0.80009800 1.0
H H13 1 0.30568750 0.39198250 0.30009800 1.0
H H14 1 0.69431250 0.39198250 0.30009800 1.0
H H15 1 0.80568750 0.10801750 0.80009800 1.0
O O16 1 0.00000000 0.84059800 0.26440400 1.0
O O17 1 0.50000000 0.96810200 0.35344900 1.0
O O18 1 0.50000000 0.65940200 0.76440400 1.0
O O19 1 0.00000000 0.53189800 0.85344900 1.0
O O20 1 0.50000000 0.34059800 0.26440400 1.0
O O21 1 0.00000000 0.46810200 0.35344900 1.0
O O22 1 0.00000000 0.15940200 0.76440400 1.0
O O23 1 0.50000000 0.03189800 0.85344900 1.0
|
[
[
0.6083493185699238,
4.664623442024001,
1.6392070335377062
],
[
3.3552515686230304,
1.6522504420240003,
2.9652921624571
],
[
2.0292685278215,
3.083507176022,
-0.6075904898044023
],
[
1.9343323593714539,
0.07113417602200002,
5.21208968579921
],
[
0.3420389385603167,
4.820387225108,
4.636030419919073
],
[
3.621561948632638,
1.808014225108,
-0.031531223924265266
],
[
1.1983154562250458,
1.808014225108,
0.8677940731381603
],
[
2.765285430967909,
4.820387225108001,
3.7367051228566477
],
[
0.6318059086203313,
1.5929669413840002,
1.7024111930883843
],
[
2.1082313846961585,
2.1294404489540004,
-0.39482380062417405
],
[
3.3317949785726237,
4.605339941384001,
2.902088002906424
],
[
1.8553695024967969,
5.141813448954001,
4.999322996618982
]
] |
[
[
3.9636008871929533,
0,
-1.470988014005193
],
[
9.688530501148718e-16,
6.024746,
3.68909295228791e-16
],
[
0,
0,
6.07548721
]
] |
[
37,
37,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.45481
| 4.2764
| 0
| 36
| 36
|
[
"Rb",
"H",
"O"
] |
mp-1209061
|
mp-1209061
|
Sc4Ge6Ir7
|
# generated using pymatgen
data_Sc4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10990229
_cell_length_b 7.10990229
_cell_length_c 7.10990229
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Ge6Ir7
_chemical_formula_sum 'Sc4 Ge6 Ir7'
_cell_volume 276.67441857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
Sc Sc2 1 0.00000000 0.50000000 0.00000000 1
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1
Ge Ge4 1 0.00000000 0.31175800 0.31175800 1
Ge Ge5 1 0.00000000 0.68824200 0.68824200 1
Ge Ge6 1 0.31175800 0.00000000 0.31175800 1
Ge Ge7 1 0.68824200 0.00000000 0.68824200 1
Ge Ge8 1 0.31175800 0.31175800 0.00000000 1
Ge Ge9 1 0.68824200 0.68824200 0.00000000 1
Ir Ir10 1 0.50000000 0.75000000 0.25000000 1
Ir Ir11 1 0.50000000 0.25000000 0.75000000 1
Ir Ir12 1 0.25000000 0.50000000 0.75000000 1
Ir Ir13 1 0.75000000 0.50000000 0.25000000 1
Ir Ir14 1 0.75000000 0.25000000 0.50000000 1
Ir Ir15 1 0.25000000 0.75000000 0.50000000 1
Ir Ir16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20980800
_cell_length_b 8.20980800
_cell_length_c 8.20980800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Ge6Ir7
_chemical_formula_sum 'Sc8 Ge12 Ir14'
_cell_volume 553.34883766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc3 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc5 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.31175800 0.00000000 1.0
Ge Ge9 1 0.00000000 0.68824200 0.00000000 1.0
Ge Ge10 1 0.31175800 0.00000000 0.00000000 1.0
Ge Ge11 1 0.68824200 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.68824200 1.0
Ge Ge13 1 0.00000000 0.00000000 0.31175800 1.0
Ge Ge14 1 0.50000000 0.81175800 0.50000000 1.0
Ge Ge15 1 0.50000000 0.18824200 0.50000000 1.0
Ge Ge16 1 0.81175800 0.50000000 0.50000000 1.0
Ge Ge17 1 0.18824200 0.50000000 0.50000000 1.0
Ge Ge18 1 0.50000000 0.50000000 0.18824200 1.0
Ge Ge19 1 0.50000000 0.50000000 0.81175800 1.0
Ir Ir20 1 0.00000000 0.25000000 0.50000000 1.0
Ir Ir21 1 0.50000000 0.25000000 0.00000000 1.0
Ir Ir22 1 0.25000000 0.50000000 0.00000000 1.0
Ir Ir23 1 0.25000000 0.00000000 0.50000000 1.0
Ir Ir24 1 0.50000000 0.00000000 0.75000000 1.0
Ir Ir25 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir26 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir27 1 0.50000000 0.75000000 0.00000000 1.0
Ir Ir28 1 0.00000000 0.75000000 0.50000000 1.0
Ir Ir29 1 0.75000000 0.00000000 0.50000000 1.0
Ir Ir30 1 0.75000000 0.50000000 0.00000000 1.0
Ir Ir31 1 0.00000000 0.50000000 0.25000000 1.0
Ir Ir32 1 0.50000000 0.00000000 0.25000000 1.0
Ir Ir33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.3322676295501878e-15,
5.805210910354344,
3.5549511449999986
],
[
1.6758200412693194,
2.902605455177172,
1.184983714737307
],
[
5.027460123807959,
2.902605455177172,
-3.5549511457880776
],
[
6.798023508968327e-19,
1.1774522105970577e-18,
3.554951145
],
[
1.261838864834477,
5.805210910354344,
0.8922548177183206
],
[
-1.2618388648344778,
5.805210910354343,
-0.8922548177183218
],
[
2.3067394736865583,
3.9953899673640945,
3.8476800417222874
],
[
1.0449006088520807,
1.8098209429902494,
5.6321896777523275
],
[
5.6583795562251975,
1.8098209429902494,
-0.8922548188030973
],
[
-2.3067394736865583,
3.9953899673640945,
3.2622222482777117
],
[
3.3516400825386383,
2.9026054551771714,
-1.1849837155253853
],
[
-2.220446049250313e-16,
2.902605455177172,
3.5549511449999995
],
[
-0.8379100206346601,
4.353908182765758,
1.184983715131346
],
[
4.189550103173299,
1.4513027275885857,
1.1849837143432675
],
[
0.8379100206346595,
4.353908182765758,
-1.1849837151313476
],
[
2.5137300619039786,
1.4513027275885857,
3.5549511446059614
],
[
0,
0,
0
]
] |
[
[
6.703280165077278,
0,
-2.36996743105077
],
[
-3.3516400825386397,
5.805210910354344,
-2.3699674294746154
],
[
0,
0,
7.10990229
]
] |
[
21,
21,
21,
21,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.861408
| 0
| 0
| 229
| 229
|
[
"Ge",
"Ir",
"Sc"
] |
mp-1207914
|
mp-1207914
|
USnI6
|
# generated using pymatgen
data_USnI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68219523
_cell_length_b 7.68219523
_cell_length_c 14.22158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999334
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnI6
_chemical_formula_sum 'U2 Sn2 I12'
_cell_volume 726.85776288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.66666700 0.33333300 0.75000000 1
Sn Sn3 1 0.33333300 0.66666700 0.25000000 1
I I4 1 0.67394900 0.99155300 0.62212400 1
I I5 1 0.32605100 0.00844700 0.37787600 1
I I6 1 0.00844700 0.68239600 0.62212400 1
I I7 1 0.67394900 0.68239600 0.87787600 1
I I8 1 0.99155300 0.31760400 0.37787600 1
I I9 1 0.32605100 0.31760400 0.12212400 1
I I10 1 0.31760400 0.32605100 0.62212400 1
I I11 1 0.00844700 0.32605100 0.87787600 1
I I12 1 0.68239600 0.67394900 0.37787600 1
I I13 1 0.99155300 0.67394900 0.12212400 1
I I14 1 0.31760400 0.99155300 0.87787600 1
I I15 1 0.68239600 0.00844700 0.12212400 1
|
# generated using pymatgen
data_USnI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68219523
_cell_length_b 7.68219523
_cell_length_c 14.22158800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnI6
_chemical_formula_sum 'U2 Sn2 I12'
_cell_volume 726.85771472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.75000000 1.0
Sn Sn3 1 0.33333333 0.66666667 0.25000000 1.0
I I4 1 0.67394900 0.99155300 0.62212400 1.0
I I5 1 0.32605100 0.00844700 0.37787600 1.0
I I6 1 0.00844700 0.68239600 0.62212400 1.0
I I7 1 0.67394900 0.68239600 0.87787600 1.0
I I8 1 0.99155300 0.31760400 0.37787600 1.0
I I9 1 0.32605100 0.31760400 0.12212400 1.0
I I10 1 0.31760400 0.32605100 0.62212400 1.0
I I11 1 0.00844700 0.32605100 0.87787600 1.0
I I12 1 0.68239600 0.67394900 0.37787600 1.0
I I13 1 0.99155300 0.67394900 0.12212400 1.0
I I14 1 0.31760400 0.99155300 0.87787600 1.0
I I15 1 0.68239600 0.00844700 0.12212400 1.0
|
[
[
0,
0,
7.110794
],
[
0,
0,
0
],
[
-1.1901184481737602e-15,
4.435317335179395,
3.555397000000001
],
[
3.841098001667404,
2.2176586675896974,
10.666191000000001
],
[
1.284839599361742,
2.113011790383475,
5.373996787088001
],
[
2.55625840230566,
4.539964212385618,
8.847591212912002
],
[
5.028600336568894,
4.483766524090227,
5.373996787088003
],
[
2.4723419342632327,
0.05619768829539031,
1.7367972129120008
],
[
-1.187502334901491,
2.1692094786788636,
8.847591212911999
],
[
1.3687560674041699,
6.596778314473702,
12.484790787088002
],
[
5.209854069071576,
0.056197688295390194,
5.373996787088002
],
[
6.397356403973066,
2.113011790383475,
1.7367972129120026
],
[
-1.3687560674041734,
6.596778314473702,
8.847591212912002
],
[
-2.556258402305663,
4.539964212385618,
12.484790787088
],
[
2.6535956667659137,
4.483766524090228,
1.736797212912002
],
[
1.1875023349014886,
2.1692094786788654,
12.484790787088
]
] |
[
[
7.68219600333481,
0,
2.1761890138124608e-15
],
[
-3.841098001667406,
6.652976002769092,
4.703987899422282e-16
],
[
0,
0,
14.221588
]
] |
[
92,
92,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.976579
| 0.0341
| 0.021458
| 163
| 163
|
[
"I",
"Sn",
"U"
] |
mp-19184
|
mp-19184
|
VO
|
# generated using pymatgen
data_VO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40566989
_cell_length_b 4.40566359
_cell_length_c 5.37987805
_cell_angle_alpha 113.79481861
_cell_angle_beta 66.20553698
_cell_angle_gamma 89.49765098
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO
_chemical_formula_sum 'V4 O4'
_cell_volume 85.57003921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.49897000 0.49897000 0.00000000 1
V V1 1 0.75103000 0.75102900 0.50000000 1
V V2 1 0.99896700 0.99896800 0.00000000 1
V V3 1 0.25103300 0.25103300 0.50000000 1
O O4 1 0.75133300 0.25132700 0.49999300 1
O O5 1 0.99867300 0.49866700 0.99999300 1
O O6 1 0.25132700 0.75133300 0.50000700 1
O O7 1 0.49866700 0.99867200 0.00000700 1
|
# generated using pymatgen
data_VO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40670617
_cell_length_b 4.40670617
_cell_length_c 4.40670617
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO
_chemical_formula_sum 'V4 O4'
_cell_volume 85.57408809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.50000000 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.00000000 0.50000000 0.00000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.5975831285331807,
1.9768896522682295,
-1.777509017296088
],
[
2.8218744713600676,
0.9823487949328804,
0.9124261197876706
],
[
4.026151843146624,
0.004075857754611467,
-1.7775220330186354
],
[
0.39331381907713775,
2.955162589446498,
0.912435580469661
],
[
0.8077434062012481,
0.9811532626002114,
1.8011574807906336
],
[
2.009112992026912,
0.005235879225914805,
4.4910909464433795
],
[
2.4103486390315934,
2.954002567975195,
0.023702428527925357
],
[
3.6117141936920003,
1.9780851846008982,
-2.6662403782990505
]
] |
[
[
4.03116525672204,
0,
-1.7775202787166224
],
[
-0.825993253125393,
3.945651262934813,
-1.777497802177224
],
[
0,
0,
5.37987805
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.090288
| 1.7867
| 0.021835
| 225
| 225
|
[
"O",
"V"
] |
mp-1080168
|
mp-1080168
|
MoW(SeS)2
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25583541
_cell_length_b 3.25583541
_cell_length_c 36.35693400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998792
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 333.76655759
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09390400 1
Mo Mo1 1 0.00000000 0.00000000 0.46969100 1
W W2 1 0.33333300 0.66666700 0.28182600 1
W W3 1 0.33333300 0.66666700 0.65755100 1
Se Se4 1 0.33333300 0.66666700 0.04712300 1
Se Se5 1 0.33333300 0.66666700 0.42291600 1
Se Se6 1 0.33333300 0.66666700 0.14066300 1
Se Se7 1 0.33333300 0.66666700 0.51639200 1
S S8 1 0.00000000 0.00000000 0.32447500 1
S S9 1 0.00000000 0.00000000 0.70025300 1
S S10 1 0.00000000 0.00000000 0.23910100 1
S S11 1 0.00000000 0.00000000 0.61485300 1
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25583541
_cell_length_b 3.25583541
_cell_length_c 36.35693400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 333.76651790
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09390400 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46969100 1.0
W W2 1 0.33333333 0.66666667 0.28182600 1.0
W W3 1 0.33333333 0.66666667 0.65755100 1.0
Se Se4 1 0.33333333 0.66666667 0.04712300 1.0
Se Se5 1 0.33333333 0.66666667 0.42291600 1.0
Se Se6 1 0.33333333 0.66666667 0.14066300 1.0
Se Se7 1 0.33333333 0.66666667 0.51639200 1.0
S S8 1 0.00000000 0.00000000 0.32447500 1.0
S S9 1 0.00000000 0.00000000 0.70025300 1.0
S S10 1 0.00000000 0.00000000 0.23910100 1.0
S S11 1 0.00000000 0.00000000 0.61485300 1.0
|
[
[
0,
0,
32.942872469664
],
[
0,
0,
19.280409312605997
],
[
1.6279180022400783,
0.9398786679964207,
26.110604718516
],
[
1.6279180022400783,
0.9398786679964207,
12.450395691366001
],
[
1.6279180022400783,
0.9398786679964207,
34.643686199118
],
[
1.6279180022400783,
0.9398786679964207,
20.981004900456
],
[
1.6279180022400783,
0.9398786679964207,
31.242858592758004
],
[
1.6279180022400783,
0.9398786679964207,
17.582504137872007
],
[
0,
0,
24.56001784035
],
[
0,
0,
10.897881895698001
],
[
0,
0,
27.663954723666002
],
[
0,
0,
14.002764059298002
]
] |
[
[
3.255836004480157,
0,
9.223032763872555e-16
],
[
-1.6279180022400803,
2.8196360039892623,
1.9936242067035552e-16
],
[
0,
0,
36.356934
]
] |
[
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.055888
| 0.9768
| 0.060089
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1225715
|
mp-1225715
|
DyTiFe11C
|
# generated using pymatgen
data_DyTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85396900
_cell_length_b 6.50514850
_cell_length_c 6.50514850
_cell_angle_alpha 97.58547795
_cell_angle_beta 111.90611432
_cell_angle_gamma 68.09388568
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiFe11C
_chemical_formula_sum 'Dy1 Ti1 Fe11 C1'
_cell_volume 176.80791077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00743300 0.99256700 0.00743300 1
Ti Ti1 1 0.63356500 0.36643500 0.63356500 1
Fe Fe2 1 0.72473400 0.77526600 0.22473400 1
Fe Fe3 1 0.27740400 0.22259600 0.77740400 1
Fe Fe4 1 0.49780000 0.78220600 0.77780700 1
Fe Fe5 1 0.49780000 0.22219300 0.21779400 1
Fe Fe6 1 0.50018300 0.99773800 0.49915700 1
Fe Fe7 1 0.00123600 0.99773800 0.49915700 1
Fe Fe8 1 0.50018300 0.50084300 0.00226200 1
Fe Fe9 1 0.00123600 0.50084300 0.00226200 1
Fe Fe10 1 0.35673200 0.64326800 0.35673200 1
Fe Fe11 1 0.00002700 0.35863900 0.35869300 1
Fe Fe12 1 0.00002700 0.64130700 0.64136100 1
C C13 1 0.50164000 0.99836000 0.00164000 1
|
# generated using pymatgen
data_DyTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85396900
_cell_length_b 8.49970600
_cell_length_c 8.57098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiFe11C
_chemical_formula_sum 'Dy2 Ti2 Fe22 C2'
_cell_volume 353.61582188
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49256700 0.50000000 1.0
Dy Dy1 1 0.00000000 0.99256700 0.00000000 1.0
Ti Ti2 1 0.50000000 0.86643500 0.50000000 1.0
Ti Ti3 1 0.00000000 0.36643500 0.00000000 1.0
Fe Fe4 1 0.00000000 0.27526600 0.50000000 1.0
Fe Fe5 1 0.00000000 0.72259600 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00219950 0.21999350 1.0
Fe Fe7 1 0.50000000 0.00219950 0.78000650 1.0
Fe Fe8 1 0.74947350 0.24929050 0.25155250 1.0
Fe Fe9 1 0.25052650 0.24929050 0.25155250 1.0
Fe Fe10 1 0.74947350 0.24929050 0.74844750 1.0
Fe Fe11 1 0.25052650 0.24929050 0.74844750 1.0
Fe Fe12 1 0.50000000 0.14326800 0.50000000 1.0
Fe Fe13 1 0.00000000 0.99997300 0.64133400 1.0
Fe Fe14 1 0.00000000 0.99997300 0.35866600 1.0
Fe Fe15 1 0.50000000 0.77526600 0.00000000 1.0
Fe Fe16 1 0.50000000 0.22259600 0.00000000 1.0
Fe Fe17 1 0.00000000 0.50219950 0.71999350 1.0
Fe Fe18 1 0.00000000 0.50219950 0.28000650 1.0
Fe Fe19 1 0.24947350 0.74929050 0.75155250 1.0
Fe Fe20 1 0.75052650 0.74929050 0.75155250 1.0
Fe Fe21 1 0.24947350 0.74929050 0.24844750 1.0
Fe Fe22 1 0.75052650 0.74929050 0.24844750 1.0
Fe Fe23 1 0.00000000 0.64326800 0.00000000 1.0
Fe Fe24 1 0.50000000 0.49997300 0.14133400 1.0
Fe Fe25 1 0.50000000 0.49997300 0.85866600 1.0
C C26 1 0.00000000 0.49836000 0.50000000 1.0
C C27 1 0.50000000 0.99836000 0.00000000 1.0
|
[
[
2.2163463520410116,
5.990383233227507,
0.9935134302953912
],
[
0.8182287699572408,
2.2115243404905884,
4.470367743478527
],
[
3.9828731475359116,
4.678918851514666,
3.105641756547365
],
[
2.7487920846126976,
1.3434209944351467,
6.1745682341382295
],
[
4.98910725056647,
4.72080343929423,
7.1084686453343915
],
[
1.7571502318607914,
1.3409887914271978,
2.1354401651851895
],
[
2.232513490876301,
6.02159147579352,
4.199032949133246
],
[
4.489003392858452,
6.02159147579352,
5.106415425826036
],
[
3.360739237639713,
3.0227093079654725,
1.3933472872204236
],
[
5.617229139621863,
3.0227093079654725,
2.3007297639132145
],
[
1.4363813074429408,
3.8822788201419067,
2.9331391557663076
],
[
3.6890654860696106,
2.1644735845353313,
3.8362855219397973
],
[
3.0472532010071327,
3.8704437082347423,
5.432352205407278
],
[
4.481029516891569,
6.025345397061373,
1.866820970921844
]
] |
[
[
4.503495442562265,
0,
1.8109510903892219
],
[
2.2329438234809453,
6.035243195902653,
0.9522386541940413
],
[
0,
0,
6.5051481256523545
]
] |
[
66,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] |
[
1,
1,
1
] | -0.095229
| 0
| 0.040294
| 44
| 44
|
[
"C",
"Dy",
"Fe",
"Ti"
] |
mp-1218563
|
mp-1218563
|
Sr4IBrN2
|
# generated using pymatgen
data_Sr4IBrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99625804
_cell_length_b 3.99625800
_cell_length_c 15.38848084
_cell_angle_alpha 82.53932049
_cell_angle_beta 90.00000096
_cell_angle_gamma 119.99999963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4IBrN2
_chemical_formula_sum 'Sr4 I1 Br1 N2'
_cell_volume 210.42448529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61539500 0.23078900 0.15381600 1
Sr Sr1 1 0.10967600 0.21935200 0.67097200 1
Sr Sr2 1 0.89032400 0.78064800 0.32902800 1
Sr Sr3 1 0.38460500 0.76921100 0.84618400 1
I I4 1 0.50000000 0.00000000 0.50000000 1
Br Br5 1 0.00000000 0.00000000 0.00000000 1
N N6 1 0.25293600 0.50587200 0.24119200 1
N N7 1 0.74706400 0.49412800 0.75880800 1
|
# generated using pymatgen
data_Sr4IBrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99625804
_cell_length_b 3.99625804
_cell_length_c 45.64359600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4IBrN2
_chemical_formula_sum 'Sr12 I3 Br3 N6'
_cell_volume 631.27345939
_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 0.33333333 0.66666667 0.05127200 1.0
Sr Sr1 1 0.66666667 0.33333333 0.22365733 1.0
Sr Sr2 1 0.00000000 0.00000000 0.10967600 1.0
Sr Sr3 1 0.33333333 0.66666667 0.28206133 1.0
Sr Sr4 1 0.00000000 0.00000000 0.38460533 1.0
Sr Sr5 1 0.33333333 0.66666667 0.55699067 1.0
Sr Sr6 1 0.66666667 0.33333333 0.44300933 1.0
Sr Sr7 1 0.00000000 0.00000000 0.61539467 1.0
Sr Sr8 1 0.66666667 0.33333333 0.71793867 1.0
Sr Sr9 1 0.00000000 0.00000000 0.89032400 1.0
Sr Sr10 1 0.33333333 0.66666667 0.77634267 1.0
Sr Sr11 1 0.66666667 0.33333333 0.94872800 1.0
I I12 1 0.33333333 0.66666667 0.16666667 1.0
I I13 1 1.00000000 1.00000000 0.50000000 1.0
I I14 1 0.66666667 0.33333333 0.83333333 1.0
Br Br15 1 0.00000000 0.00000000 0.00000000 1.0
Br Br16 1 0.66666667 0.33333333 0.33333333 1.0
Br Br17 1 0.33333333 0.66666667 0.66666667 1.0
N N18 1 0.66666667 0.33333333 0.08039733 1.0
N N19 1 0.00000000 0.00000000 0.25293600 1.0
N N20 1 0.33333333 0.66666667 0.41373067 1.0
N N21 1 0.66666667 0.33333333 0.58626933 1.0
N N22 1 0.00000000 0.00000000 0.74706400 1.0
N N23 1 0.33333333 0.66666667 0.91960267 1.0
|
[
[
2.2728882275562055,
1.3272580107383822,
13.420627806328627
],
[
5.261515592981356,
3.072468087218191,
5.987214442330883
],
[
0.6481482967726628,
0.3784869440043651,
10.439060967084318
],
[
3.636775662197812,
2.123697020484174,
3.0056476030865737
],
[
2.954831944877008,
1.7254775156112778,
8.2131377047076
],
[
0,
0,
0
],
[
4.414897144135195,
2.578084269445248,
12.452201332358918
],
[
1.4947667456188218,
0.872870761777308,
3.9740740770562826
]
] |
[
[
3.962426527911739,
0,
0.5188972460347967
],
[
1.9472373618422778,
3.450955031222556,
0.5188972455023216
],
[
0,
0,
15.388480917878082
]
] |
[
38,
38,
38,
38,
53,
35,
7,
7
] |
[
1,
1,
1
] | -1.394335
| 1.808
| 0.001421
| 166
| 166
|
[
"Br",
"I",
"N",
"Sr"
] |
mp-976802
|
mp-976802
|
KF2
|
# generated using pymatgen
data_KF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05228500
_cell_length_b 5.05228500
_cell_length_c 5.05466200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KF2
_chemical_formula_sum 'K2 F4'
_cell_volume 129.02319806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.36258400 0.36258400 0.00000000 1
F F3 1 0.63741600 0.63741600 0.00000000 1
F F4 1 0.86258400 0.13741600 0.50000000 1
F F5 1 0.13741600 0.86258400 0.50000000 1
|
# generated using pymatgen
data_KF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05228500
_cell_length_b 5.05228500
_cell_length_c 5.05466200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KF2
_chemical_formula_sum 'K2 F4'
_cell_volume 129.02319806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.36258400 0.36258400 0.00000000 1.0
F F3 1 0.63741600 0.63741600 0.00000000 1.0
F F4 1 0.86258400 0.13741600 0.50000000 1.0
F F5 1 0.13741600 0.86258400 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.5261425,
2.5261425,
2.5273310000000007
],
[
1.83187770444,
1.8318777044400003,
2.2434031671718473e-16
],
[
3.2204072955600003,
3.2204072955600003,
3.943861486458338e-16
],
[
4.358020204440001,
0.6942647955600001,
2.5273310000000007
],
[
0.6942647955599999,
4.358020204440001,
2.5273310000000007
]
] |
[
[
5.052285,
0,
3.0936323268150927e-16
],
[
-3.0936323268150927e-16,
5.052285,
3.0936323268150927e-16
],
[
0,
0,
5.054662
]
] |
[
19,
19,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.126034
| 1.4747
| 0
| 136
| 136
|
[
"F",
"K"
] |
mp-1188015
|
mp-1188015
|
ZrSbRu2
|
# generated using pymatgen
data_ZrSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60471471
_cell_length_b 4.60471471
_cell_length_c 4.60471471
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSbRu2
_chemical_formula_sum 'Zr1 Sb1 Ru2'
_cell_volume 69.03879267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51204999
_cell_length_b 6.51204999
_cell_length_c 6.51204999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSbRu2
_chemical_formula_sum 'Zr4 Sb4 Ru8'
_cell_volume 276.15516990
_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 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.658533277359928,
1.8798669084313022,
4.60471471
],
[
3.987799916039893,
2.819800362646953,
6.907072064999999
],
[
1.3292666386799643,
0.9399334542156502,
2.302357354999999
]
] |
[
[
3.9877999160398936,
0,
2.3023573550000003
],
[
1.3292666386799645,
3.7597338168626044,
2.302357355
],
[
0,
0,
4.604714709999999
]
] |
[
40,
51,
44,
44
] |
[
1,
1,
1
] | -0.411254
| 0
| 0.061887
| 225
| 225
|
[
"Ru",
"Sb",
"Zr"
] |
mp-849274
|
mp-849274
|
LiFeOF2
|
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65241620
_cell_length_b 6.65241620
_cell_length_c 5.28015382
_cell_angle_alpha 83.50499619
_cell_angle_beta 83.50499619
_cell_angle_gamma 84.74195089
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li4 Fe4 O4 F8'
_cell_volume 229.94447946
_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 0.78004700 0.60276100 0.67715300 1
Li Li1 1 0.60276100 0.78004700 0.17715300 1
Li Li2 1 0.39723900 0.21995300 0.82284700 1
Li Li3 1 0.21995300 0.39723900 0.32284700 1
Fe Fe4 1 0.92710400 0.07289600 0.75000000 1
Fe Fe5 1 0.25784600 0.74215400 0.75000000 1
Fe Fe6 1 0.74215400 0.25784600 0.25000000 1
Fe Fe7 1 0.07289600 0.92710400 0.25000000 1
O O8 1 0.98781800 0.80400800 0.60877400 1
O O9 1 0.80400800 0.98781800 0.10877400 1
O O10 1 0.19599200 0.01218200 0.89122600 1
O O11 1 0.01218200 0.19599200 0.39122600 1
F F12 1 0.53459400 0.71256900 0.85558500 1
F F13 1 0.86036200 0.36004600 0.89014900 1
F F14 1 0.71256900 0.53459400 0.35558500 1
F F15 1 0.36004600 0.86036200 0.39014900 1
F F16 1 0.63995400 0.13963800 0.60985100 1
F F17 1 0.28743100 0.46540600 0.64441500 1
F F18 1 0.13963800 0.63995400 0.10985100 1
F F19 1 0.46540600 0.28743100 0.14441500 1
|
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82956800
_cell_length_b 8.96650200
_cell_length_c 5.28015382
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.80715110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li8 Fe8 O8 F16'
_cell_volume 459.88895917
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.30859600 0.91135700 0.67715300 1.0
Li Li1 1 0.30859600 0.08864300 0.17715300 1.0
Li Li2 1 0.69140400 0.91135700 0.82284700 1.0
Li Li3 1 0.69140400 0.08864300 0.32284700 1.0
Li Li4 1 0.80859600 0.41135700 0.67715300 1.0
Li Li5 1 0.80859600 0.58864300 0.17715300 1.0
Li Li6 1 0.19140400 0.41135700 0.82284700 1.0
Li Li7 1 0.19140400 0.58864300 0.32284700 1.0
Fe Fe8 1 0.50000000 0.57289600 0.75000000 1.0
Fe Fe9 1 0.50000000 0.24215400 0.75000000 1.0
Fe Fe10 1 0.50000000 0.75784600 0.25000000 1.0
Fe Fe11 1 0.50000000 0.42710400 0.25000000 1.0
Fe Fe12 1 0.00000000 0.07289600 0.75000000 1.0
Fe Fe13 1 0.00000000 0.74215400 0.75000000 1.0
Fe Fe14 1 0.00000000 0.25784600 0.25000000 1.0
Fe Fe15 1 0.00000000 0.92710400 0.25000000 1.0
O O16 1 0.10408700 0.90809500 0.60877400 1.0
O O17 1 0.10408700 0.09190500 0.10877400 1.0
O O18 1 0.89591300 0.90809500 0.89122600 1.0
O O19 1 0.89591300 0.09190500 0.39122600 1.0
O O20 1 0.60408700 0.40809500 0.60877400 1.0
O O21 1 0.60408700 0.59190500 0.10877400 1.0
O O22 1 0.39591300 0.40809500 0.89122600 1.0
O O23 1 0.39591300 0.59190500 0.39122600 1.0
F F24 1 0.37641850 0.08898750 0.85558500 1.0
F F25 1 0.38979600 0.74984200 0.89014900 1.0
F F26 1 0.37641850 0.91101250 0.35558500 1.0
F F27 1 0.38979600 0.25015800 0.39014900 1.0
F F28 1 0.61020400 0.74984200 0.60985100 1.0
F F29 1 0.62358150 0.08898750 0.64441500 1.0
F F30 1 0.61020400 0.25015800 0.10985100 1.0
F F31 1 0.62358150 0.91101250 0.14441500 1.0
F F32 1 0.87641850 0.58898750 0.85558500 1.0
F F33 1 0.88979600 0.24984200 0.89014900 1.0
F F34 1 0.87641850 0.41101250 0.35558500 1.0
F F35 1 0.88979600 0.75015800 0.39014900 1.0
F F36 1 0.11020400 0.24984200 0.60985100 1.0
F F37 1 0.12358150 0.58898750 0.64441500 1.0
F F38 1 0.11020400 0.75015800 0.10985100 1.0
F F39 1 0.12358150 0.41101250 0.14441500 1.0
|
[
[
1.9670228216203647,
2.617250470373346,
1.898218449800018
],
[
4.468190391376261,
1.4491832189438307,
3.268154973161227
],
[
1.4660278443855503,
5.139420796204091,
4.5911716149637956
],
[
3.967195414141447,
3.971353544774577,
5.961108138325003
],
[
1.9493708994548529,
6.108321136859701,
1.1994501034599048
],
[
1.4889522452747175,
1.6988451908898314,
5.243628105180874
],
[
4.445265990487094,
4.889758824258092,
2.6156984829441483
],
[
3.984847336306959,
0.48028287828822275,
6.6598764846651175
],
[
2.1873084709240027,
1.2913136781368721,
0.43419249421267364
],
[
4.683987829407309,
0.08026237411253218,
1.84355210595419
],
[
1.2502304063545022,
6.508341641035391,
6.015774482170833
],
[
3.7469097648378087,
5.297290337011051,
7.425134093912349
],
[
0.955378542115452,
1.8937690406779826,
3.357558291276224
],
[
1.0165662360239522,
4.216403493909974,
1.3846810625459591
],
[
3.7009493039178976,
3.0663758402739343,
2.580731203191035
],
[
3.295504056027424,
0.920019487467226,
4.706616396374768
],
[
2.6387141797343876,
5.668584527680697,
3.1527101917502556
],
[
2.233268931843914,
3.5222281748739888,
5.278595384933987
],
[
4.917651999737859,
2.3722005212379482,
6.474645525579064
],
[
4.97883969364636,
4.6948349744699405,
4.501768296848799
]
] |
[
[
5.246264331318181,
0,
0.5972729098152649
],
[
0.6879539044436305,
6.588604015147923,
0.6096374783097569
],
[
0,
0,
6.6524162
]
] |
[
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.51972
| 2.4666
| 0.039504
| 15
| 15
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-1184080
|
mp-1184080
|
DyTmAg2
|
# generated using pymatgen
data_DyTmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12074993
_cell_length_b 5.12074993
_cell_length_c 5.12074993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTmAg2
_chemical_formula_sum 'Dy1 Tm1 Ag2'
_cell_volume 94.94797467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyTmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24183400
_cell_length_b 7.24183400
_cell_length_c 7.24183400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTmAg2
_chemical_formula_sum 'Dy4 Tm4 Ag8'
_cell_volume 379.79189878
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9564663505382587,
2.0905374048154455,
5.120749930000001
],
[
0,
0,
0
],
[
1.47823317526913,
1.0452687024077219,
2.560374965000001
],
[
4.434699525807386,
3.135806107223169,
7.681124894999999
]
] |
[
[
4.434699525807386,
0,
2.5603749649999994
],
[
1.478233175269128,
4.181074809630893,
2.5603749649999994
],
[
0,
0,
5.12074993
]
] |
[
66,
69,
47,
47
] |
[
1,
1,
1
] | -0.33667
| 0
| 0.006113
| 225
| 225
|
[
"Ag",
"Dy",
"Tm"
] |
mp-1113488
|
mp-1113488
|
Rb2MnHgF6
|
# generated using pymatgen
data_Rb2MnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30127800
_cell_length_b 6.30127815
_cell_length_c 6.30127797
_cell_angle_alpha 60.00000259
_cell_angle_beta 59.99999983
_cell_angle_gamma 60.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnHgF6
_chemical_formula_sum 'Rb2 Mn1 Hg1 F6'
_cell_volume 176.91756029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.23306000 0.76694000 0.23306000 1
F F5 1 0.76694000 0.76694000 0.23306000 1
F F6 1 0.76694000 0.23306000 0.76694000 1
F F7 1 0.76694000 0.23306000 0.23306000 1
F F8 1 0.23306000 0.76694000 0.76694000 1
F F9 1 0.23306000 0.23306000 0.76694000 1
|
# generated using pymatgen
data_Rb2MnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91135294
_cell_length_b 8.91135294
_cell_length_c 8.91135294
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnHgF6
_chemical_formula_sum 'Rb8 Mn4 Hg4 F24'
_cell_volume 707.67024116
_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 0.75000000 0.75000000 1.0
Rb Rb1 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb3 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.50000000 1.0
F F16 1 0.00000000 0.76694000 0.00000000 1.0
F F17 1 0.26694000 0.00000000 0.50000000 1.0
F F18 1 0.00000000 0.73306000 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.23306000 1.0
F F20 1 0.00000000 0.00000000 0.76694000 1.0
F F21 1 0.73306000 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.26694000 0.50000000 1.0
F F23 1 0.26694000 0.50000000 0.00000000 1.0
F F24 1 0.00000000 0.23306000 0.00000000 1.0
F F25 1 0.00000000 0.50000000 0.73306000 1.0
F F26 1 0.00000000 0.50000000 0.26694000 1.0
F F27 1 0.73306000 0.50000000 0.00000000 1.0
F F28 1 0.50000000 0.76694000 0.50000000 1.0
F F29 1 0.76694000 0.00000000 0.00000000 1.0
F F30 1 0.50000000 0.73306000 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.73306000 1.0
F F32 1 0.50000000 0.00000000 0.26694000 1.0
F F33 1 0.23306000 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.26694000 0.00000000 1.0
F F35 1 0.76694000 0.50000000 0.50000000 1.0
F F36 1 0.50000000 0.23306000 0.50000000 1.0
F F37 1 0.50000000 0.50000000 0.23306000 1.0
F F38 1 0.50000000 0.50000000 0.76694000 1.0
F F39 1 0.23306000 0.50000000 0.50000000 1.0
|
[
[
5.457066990540092,
3.858729001281371,
9.451917592697177
],
[
1.819022330180033,
1.286243000427123,
3.150639197565727
],
[
0,
0,
0
],
[
3.6380446603600616,
2.572486000854248,
6.301278395131452
],
[
2.66690508453803,
3.9458848269903135,
7.9833416349622315
],
[
5.5803239436330925,
3.9458848269903135,
6.30127852536423
],
[
4.609184236182094,
1.199087174718182,
4.619215155300673
],
[
2.66690508453803,
3.9458848269903126,
4.619215255602229
],
[
4.6091842361820925,
1.1990871747181826,
7.983341534660676
],
[
1.6957653770870322,
1.1990871747181826,
6.301278264898675
]
] |
[
[
5.4570668672642935,
0,
3.1506392255975126
],
[
1.8190224534558292,
5.144972001708495,
3.1506394134703606
],
[
0,
0,
6.30127815119503
]
] |
[
37,
37,
25,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.622222
| 0.3673
| 0.040592
| 225
| 225
|
[
"F",
"Hg",
"Mn",
"Rb"
] |
mvc-14703
|
mvc-14703
|
CaAgF5
|
# generated using pymatgen
data_CaAgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81747708
_cell_length_b 5.75146620
_cell_length_c 8.12080874
_cell_angle_alpha 96.32344227
_cell_angle_beta 110.44537003
_cell_angle_gamma 108.87017773
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgF5
_chemical_formula_sum 'Ca2 Ag2 F10'
_cell_volume 233.16162904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28776800 0.54131900 0.74584900 1
Ca Ca1 1 0.70868300 0.45747300 0.25002700 1
Ag Ag2 1 0.99739100 0.99785900 0.99826700 1
Ag Ag3 1 0.49937600 0.99884600 0.49856900 1
F F4 1 0.35757700 0.09952400 0.25588700 1
F F5 1 0.64044300 0.89961500 0.74028300 1
F F6 1 0.59301800 0.73906900 0.37240800 1
F F7 1 0.86261500 0.21084100 0.12021700 1
F F8 1 0.71812800 0.67386900 0.02118400 1
F F9 1 0.14621600 0.69541700 0.46897400 1
F F10 1 0.27359600 0.32077000 0.97298500 1
F F11 1 0.84895100 0.30507000 0.52648300 1
F F12 1 0.12823900 0.78101900 0.87649600 1
F F13 1 0.40428400 0.26018600 0.62520100 1
|
# generated using pymatgen
data_CaAgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75146620
_cell_length_b 5.81747708
_cell_length_c 8.17224238
_cell_angle_alpha 68.60826556
_cell_angle_beta 70.14259341
_cell_angle_gamma 71.12982227
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgF5
_chemical_formula_sum 'Ca2 Ag2 F10'
_cell_volume 233.16162895
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45868100 0.54191900 0.74584900 1.0
Ca Ca1 1 0.54131900 0.45808100 0.25415100 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.00000000 1.00000000 0.50000000 1.0
F F4 1 0.90047600 0.10169000 0.25588700 1.0
F F5 1 0.09952400 0.89831000 0.74411300 1.0
F F6 1 0.26093100 0.22061000 0.37240800 1.0
F F7 1 0.78915900 0.74239800 0.12021700 1.0
F F8 1 0.32613100 0.69694400 0.02118400 1.0
F F9 1 0.30458300 0.67724200 0.46897400 1.0
F F10 1 0.67386900 0.30305600 0.97881600 1.0
F F11 1 0.69541700 0.32275800 0.53102600 1.0
F F12 1 0.21084100 0.25760200 0.87978300 1.0
F F13 1 0.73906900 0.77939000 0.62759200 1.0
|
[
[
1.113370477839949,
3.5772643788832723,
0.326004204643797
],
[
2.4842666247283205,
1.4631720100516945,
5.154718448831559
],
[
0.006712522220603575,
0.013103992469457086,
0.00741527857047739
],
[
-1.0538374381725106,
2.5144396803486213,
3.053962698732199
],
[
3.78675133459767,
3.22664091767195,
4.1668878403626834
],
[
-0.18777435360193817,
1.805914994381231,
1.3148555173449044
],
[
0.6295258846103549,
2.044112327790203,
4.104223000273321
],
[
4.22019467746354,
0.6900314317425765,
6.365455505978938
],
[
1.2672511222664025,
1.4157334478155796,
7.169382950866122
],
[
-0.06736573225767721,
4.288225031254529,
2.3844182742686724
],
[
2.3441136480318883,
3.648444823987584,
-1.6870347505905796
],
[
3.6525936103244696,
0.7586603903867551,
3.0981714822752786
],
[
-0.5947866812509772,
4.37851651175412,
-0.9072950125490788
],
[
2.967267099868685,
2.992049819062929,
1.3644489292715238
]
] |
[
[
5.716474136081925,
0,
-0.6334720998188197
],
[
-2.1182249539086206,
5.022611141992037,
-2.0321269491106086
],
[
0,
0,
8.12080874
]
] |
[
20,
20,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.531408
| 0
| 0.031394
| 2
| 2
|
[
"Ag",
"Ca",
"F"
] |
mp-1188802
|
mp-1188802
|
CuAgF3
|
# generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64557300
_cell_length_b 5.66193972
_cell_length_c 8.03958776
_cell_angle_alpha 89.46093088
_cell_angle_beta 89.74177006
_cell_angle_gamma 88.83931961
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgF3
_chemical_formula_sum 'Cu4 Ag4 F12'
_cell_volume 256.91807603
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Ag Ag4 1 0.47330600 0.50761400 0.74993600 1
Ag Ag5 1 0.52669400 0.49238600 0.25006400 1
Ag Ag6 1 0.97378900 0.99759700 0.75041000 1
Ag Ag7 1 0.02621100 0.00240300 0.24959000 1
F F8 1 0.71346800 0.71317600 0.96016300 1
F F9 1 0.28653200 0.28682400 0.03983700 1
F F10 1 0.79868900 0.22531600 0.03345200 1
F F11 1 0.20131100 0.77468400 0.96654800 1
F F12 1 0.71561000 0.71656700 0.54177700 1
F F13 1 0.28439000 0.28343300 0.45822300 1
F F14 1 0.77294800 0.20010000 0.46676000 1
F F15 1 0.22705200 0.79990000 0.53324000 1
F F16 1 0.01977300 0.42952900 0.73739900 1
F F17 1 0.98022700 0.57047100 0.26260100 1
F F18 1 0.50496600 0.07448800 0.76221800 1
F F19 1 0.49503400 0.92551200 0.23778200 1
|
# generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64557300
_cell_length_b 5.66193972
_cell_length_c 8.03958776
_cell_angle_alpha 89.46093088
_cell_angle_beta 89.74177006
_cell_angle_gamma 88.83931961
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgF3
_chemical_formula_sum 'Cu4 Ag4 F12'
_cell_volume 256.91807620
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag4 1 0.47330600 0.50761400 0.74993600 1.0
Ag Ag5 1 0.52669400 0.49238600 0.25006400 1.0
Ag Ag6 1 0.97378900 0.99759700 0.75041000 1.0
Ag Ag7 1 0.02621100 0.00240300 0.24959000 1.0
F F8 1 0.71346800 0.71317600 0.96016300 1.0
F F9 1 0.28653200 0.28682400 0.03983700 1.0
F F10 1 0.79868900 0.22531600 0.03345200 1.0
F F11 1 0.20131100 0.77468400 0.96654800 1.0
F F12 1 0.71561000 0.71656700 0.54177700 1.0
F F13 1 0.28439000 0.28343300 0.45822300 1.0
F F14 1 0.77294800 0.20010000 0.46676000 1.0
F F15 1 0.22705200 0.79990000 0.53324000 1.0
F F16 1 0.01977300 0.42952900 0.73739900 1.0
F F17 1 0.98022700 0.57047100 0.26260100 1.0
F F18 1 0.50496600 0.07448800 0.76221800 1.0
F F19 1 0.49503400 0.92551200 0.23778200 1.0
|
[
[
0.057225539073714256,
2.8302660951487097,
0.02663487484135748
],
[
2.8227578308230745,
0,
0.012722150339416706
],
[
0.057225539073714256,
2.8302660951487097,
4.046428754841357
],
[
2.8227578308230745,
0,
4.0325160303394165
],
[
2.730153405333821,
2.8733653872456344,
6.068259697275898
],
[
3.0298133344597566,
2.787166803051785,
2.050042113085651
],
[
5.6117171028453825,
5.646929931444134,
6.110906173569568
],
[
0.14824963694819548,
0.0136022588532847,
2.0073956367919803
],
[
4.109518530192226,
4.036955705347553,
7.775459103721325
],
[
1.6504482096013524,
1.6235764849498673,
0.3428427066402225
],
[
4.534798917408367,
1.2754084709890534,
0.3012648997319074
],
[
1.2251678223852103,
4.385123719308367,
7.817036910629641
],
[
4.121999328345469,
4.056150570004851,
4.412043278579193
],
[
1.6379674114481082,
1.6043816202925685,
3.706258531782354
],
[
4.386591700375368,
1.1326724912785135,
3.782884381090214
],
[
1.3733750394182096,
4.527859699018906,
4.3354174292713346
],
[
0.1607888383233161,
2.4313627311662604,
5.95176798710503
],
[
5.599177901470261,
3.229169459131159,
2.1665338232565188
],
[
2.859318693507855,
0.42164172179087417,
6.144734967102633
],
[
2.9006480462857227,
5.238890468506545,
1.9735668432589144
]
] |
[
[
5.645515661646149,
0,
0.025444300678833413
],
[
0.11445107814742851,
5.6605321902974195,
0.05326974968271496
],
[
0,
0,
8.03958776
]
] |
[
29,
29,
29,
29,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.564018
| 0
| 0.017362
| 2
| 2
|
[
"Ag",
"Cu",
"F"
] |
mp-762236
|
mp-762236
|
Al3CrO6
|
# generated using pymatgen
data_Al3CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24393286
_cell_length_b 4.87693850
_cell_length_c 7.18081960
_cell_angle_alpha 90.00018001
_cell_angle_beta 95.70741553
_cell_angle_gamma 90.00017808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3CrO6
_chemical_formula_sum 'Al6 Cr2 O12'
_cell_volume 182.73432736
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29360100 0.00141400 0.85310900 1
Al Al1 1 0.80103900 0.50138800 0.85045400 1
Al Al2 1 0.20476700 0.50238400 0.64663600 1
Al Al3 1 0.29360300 0.99859400 0.35310900 1
Al Al4 1 0.80103700 0.49860800 0.35045500 1
Al Al5 1 0.20476900 0.49761500 0.14663800 1
Cr Cr6 1 0.69983100 0.00155500 0.64926400 1
Cr Cr7 1 0.69983100 0.99844800 0.14926800 1
O O8 1 0.64515900 0.16550900 0.89697400 1
O O9 1 0.85312800 0.36325000 0.59521100 1
O O10 1 0.15300100 0.34238400 0.90324700 1
O O11 1 0.33822000 0.15398100 0.59464200 1
O O12 1 0.49985200 0.68928100 0.75433900 1
O O13 1 0.01140200 0.79922400 0.75612100 1
O O14 1 0.49985400 0.31071600 0.25433700 1
O O15 1 0.64516000 0.83448900 0.39697500 1
O O16 1 0.85313000 0.63674700 0.09521000 1
O O17 1 0.15300100 0.65761700 0.40324800 1
O O18 1 0.01139700 0.20077400 0.25612000 1
O O19 1 0.33821800 0.84601900 0.09463900 1
|
# generated using pymatgen
data_Al3CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24393286
_cell_length_b 4.87693850
_cell_length_c 7.18081960
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.70741553
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3CrO6
_chemical_formula_sum 'Al6 Cr2 O12'
_cell_volume 182.73432737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70639900 0.99858750 0.14689100 1.0
Al Al1 1 0.19896100 0.49861350 0.14954600 1.0
Al Al2 1 0.79523300 0.49761750 0.35336400 1.0
Al Al3 1 0.70639900 0.00141250 0.64689100 1.0
Al Al4 1 0.19896100 0.50138650 0.64954600 1.0
Al Al5 1 0.79523300 0.50238250 0.85336400 1.0
Cr Cr6 1 0.30016900 0.99844650 0.35073600 1.0
Cr Cr7 1 0.30016900 0.00155350 0.85073600 1.0
O O8 1 0.35484100 0.83449250 0.10302600 1.0
O O9 1 0.14687200 0.63675150 0.40478900 1.0
O O10 1 0.84699900 0.65761750 0.09675300 1.0
O O11 1 0.66178000 0.84602050 0.40535800 1.0
O O12 1 0.50014800 0.31072050 0.24566100 1.0
O O13 1 0.98859800 0.20077750 0.24387900 1.0
O O14 1 0.50014800 0.68927950 0.74566100 1.0
O O15 1 0.35484100 0.16550750 0.60302600 1.0
O O16 1 0.14687200 0.36324850 0.90478900 1.0
O O17 1 0.84699900 0.34238250 0.59675300 1.0
O O18 1 0.98859800 0.79922250 0.74387900 1.0
O O19 1 0.66178000 0.15397950 0.90535800 1.0
|
[
[
4.870047775261383,
1.5319915648771347,
5.972923785162652
],
[
2.4317144275954945,
4.179771155880311,
5.689221402043802
],
[
2.42684630151199,
1.0684613361848094,
4.5365978026140334
],
[
0.006862241891258092,
1.5320020007514328,
2.382497663163048
],
[
2.445272316589553,
4.179760720006012,
2.0988198684620074
],
[
2.450104421254249,
1.0684717720591077,
0.946201394321957
],
[
4.869367413484936,
3.6516741729065307,
4.29730008273709
],
[
0.007581561428430592,
3.6516741729065307,
0.7069037314162331
],
[
4.069772858007607,
3.3663991130975974,
6.104569920300169
],
[
3.105405892426144,
4.451568284033435,
3.8292050930885986
],
[
3.2071555329808183,
0.7983496017308065,
6.4062735959494255
],
[
4.125988699467056,
1.7648107025273914,
4.093647675312503
],
[
1.5153664196249315,
2.608196319791028,
5.1561035006720655
],
[
0.9791724087889686,
0.05949491937264891,
5.4236254137138
],
[
3.3616046429041937,
2.6082067556653263,
1.5656840964806578
],
[
0.8071985403116458,
3.366404331034746,
2.5141565293693975
],
[
1.771577843534101,
4.451578719907733,
0.23878287868892686
],
[
1.6697835788179052,
0.7983496017308066,
2.8158661467042676
],
[
3.897776254009879,
0.05946882968690401,
1.833220209975177
],
[
0.7509619337848398,
1.7648002666530935,
0.5032067723082317
]
] |
[
[
4.87693849997593,
0,
0.000015322205348629123
],
[
0.000017937011176271122,
5.217937148978153,
-0.5215014373707789
],
[
0,
0,
7.1808196
]
] |
[
13,
13,
13,
13,
13,
13,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.14608
| 3.5867
| 0.01548
| 7
| 7
|
[
"Al",
"Cr",
"O"
] |
mp-1206828
|
mp-1206828
|
Eu2YTaO6
|
# generated using pymatgen
data_Eu2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95887228
_cell_length_b 5.95887228
_cell_length_c 5.95887228
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2YTaO6
_chemical_formula_sum 'Eu2 Y1 Ta1 O6'
_cell_volume 149.61572248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76273900 0.23726100 0.23726100 1
O O5 1 0.23726100 0.76273900 0.76273900 1
O O6 1 0.23726100 0.76273900 0.23726100 1
O O7 1 0.76273900 0.23726100 0.76273900 1
O O8 1 0.23726100 0.23726100 0.76273900 1
O O9 1 0.76273900 0.76273900 0.23726100 1
|
# generated using pymatgen
data_Eu2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42711799
_cell_length_b 8.42711799
_cell_length_c 8.42711799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2YTaO6
_chemical_formula_sum 'Eu8 Y4 Ta4 O24'
_cell_volume 598.46288880
_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 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23726100 0.00000000 1.0
O O17 1 0.00000000 0.76273900 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73726100 1.0
O O19 1 0.00000000 0.50000000 0.26273900 1.0
O O20 1 0.73726100 0.50000000 0.00000000 1.0
O O21 1 0.76273900 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73726100 0.50000000 1.0
O O23 1 0.00000000 0.26273900 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23726100 1.0
O O25 1 0.00000000 0.00000000 0.76273900 1.0
O O26 1 0.73726100 0.00000000 0.50000000 1.0
O O27 1 0.76273900 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23726100 0.50000000 1.0
O O29 1 0.50000000 0.76273900 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23726100 1.0
O O31 1 0.50000000 0.50000000 0.76273900 1.0
O O32 1 0.23726100 0.50000000 0.50000000 1.0
O O33 1 0.26273900 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73726100 0.00000000 1.0
O O35 1 0.50000000 0.26273900 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73726100 1.0
O O37 1 0.50000000 0.00000000 0.26273900 1.0
O O38 1 0.23726100 0.00000000 0.00000000 1.0
O O39 1 0.26273900 0.50000000 0.00000000 1.0
|
[
[
5.160534772386897,
3.6490491321037517,
8.938308419999998
],
[
1.7201782574622992,
1.2163497107012506,
2.97943614
],
[
3.4403565149245967,
2.4326994214025013,
5.958872279999998
],
[
0,
0,
0
],
[
2.5364406845498233,
3.7110294479622445,
4.393244136025079
],
[
4.344272345299372,
1.154369394842758,
7.524500423974919
],
[
2.5364406845498233,
3.7110294479622445,
7.524500423974919
],
[
4.344272345299372,
1.154369394842758,
4.393244136025079
],
[
1.6325248541750499,
1.154369394842758,
5.958872279999999
],
[
5.248188175674144,
3.711029447962246,
5.958872279999999
]
] |
[
[
5.160534772386899,
0,
2.9794361399999993
],
[
1.720178257462298,
4.865398842805003,
2.97943614
],
[
0,
0,
5.958872279999999
]
] |
[
63,
63,
39,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.461503
| 0.5364
| 0.065007
| 225
| 225
|
[
"Eu",
"O",
"Ta",
"Y"
] |
mp-21453
|
mp-21453
|
PrSnPt
|
# generated using pymatgen
data_PrSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66004400
_cell_length_b 7.54141000
_cell_length_c 8.15741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnPt
_chemical_formula_sum 'Pr4 Sn4 Pt4'
_cell_volume 286.67839690
_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 0.75000000 0.48746400 0.80620000 1
Pr Pr1 1 0.25000000 0.01253600 0.30620000 1
Pr Pr2 1 0.75000000 0.98746400 0.69380000 1
Pr Pr3 1 0.25000000 0.51253600 0.19380000 1
Sn Sn4 1 0.25000000 0.67544200 0.58379100 1
Sn Sn5 1 0.25000000 0.17544200 0.91620900 1
Sn Sn6 1 0.75000000 0.32455800 0.41620900 1
Sn Sn7 1 0.75000000 0.82455800 0.08379100 1
Pt Pt8 1 0.25000000 0.79013200 0.90805500 1
Pt Pt9 1 0.25000000 0.29013200 0.59194500 1
Pt Pt10 1 0.75000000 0.70986800 0.40805500 1
Pt Pt11 1 0.75000000 0.20986800 0.09194500 1
|
# generated using pymatgen
data_PrSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66004400
_cell_length_b 7.54141000
_cell_length_c 8.15741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnPt
_chemical_formula_sum 'Pr4 Sn4 Pt4'
_cell_volume 286.67839690
_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 0.75000000 0.48746400 0.19380000 1.0
Pr Pr1 1 0.25000000 0.01253600 0.69380000 1.0
Pr Pr2 1 0.75000000 0.98746400 0.30620000 1.0
Pr Pr3 1 0.25000000 0.51253600 0.80620000 1.0
Sn Sn4 1 0.25000000 0.67544200 0.41620900 1.0
Sn Sn5 1 0.25000000 0.17544200 0.08379100 1.0
Sn Sn6 1 0.75000000 0.32455800 0.58379100 1.0
Sn Sn7 1 0.75000000 0.82455800 0.91620900 1.0
Pt Pt8 1 0.25000000 0.79013200 0.09194500 1.0
Pt Pt9 1 0.25000000 0.29013200 0.40805500 1.0
Pt Pt10 1 0.75000000 0.70986800 0.59194500 1.0
Pt Pt11 1 0.75000000 0.20986800 0.90805500 1.0
|
[
[
3.495033,
3.67616588424,
6.5765055544000015
],
[
1.165011,
0.09453911576,
2.4977995544000007
],
[
3.495033,
7.44687088424,
5.6596124456000005
],
[
1.1650109999999998,
3.86524411576,
1.5809064456000004
],
[
1.1650109999999998,
5.0937850532199995,
4.762223708892001
],
[
1.165011,
1.32308005322,
7.473894291108001
],
[
3.4950330000000003,
2.44762494678,
3.3951882911080005
],
[
3.495033,
6.21832994678,
0.6835177088920007
],
[
1.1650109999999996,
5.95870936612,
7.407378753660001
],
[
1.1650109999999998,
2.18800436612,
4.828739246340001
],
[
3.495033,
5.3534056338800005,
3.3286727536600007
],
[
3.4950330000000003,
1.58270063388,
0.7500332463400003
]
] |
[
[
4.660044,
0,
2.8534539842429144e-16
],
[
-4.617781808778921e-16,
7.54141,
4.617781808778921e-16
],
[
0,
0,
8.157412
]
] |
[
59,
59,
59,
59,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.022155
| 0
| 0.007852
| 62
| 62
|
[
"Pr",
"Pt",
"Sn"
] |
mp-1207982
|
mp-1207982
|
Tm3Si3Ni
|
# generated using pymatgen
data_Tm3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51191895
_cell_length_b 5.51191895
_cell_length_c 13.34826645
_cell_angle_alpha 70.94969510
_cell_angle_beta 70.94969510
_cell_angle_gamma 44.05193117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Si3Ni
_chemical_formula_sum 'Tm6 Si6 Ni2'
_cell_volume 263.91743393
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47181200 0.47181200 0.38001700 1
Tm Tm1 1 0.52818800 0.52818800 0.61998300 1
Tm Tm2 1 0.60259900 0.60259900 0.07813900 1
Tm Tm3 1 0.39740100 0.39740100 0.92186100 1
Tm Tm4 1 0.25646500 0.25646500 0.22760500 1
Tm Tm5 1 0.74353500 0.74353500 0.77239500 1
Si Si6 1 0.95781000 0.95781000 0.23537200 1
Si Si7 1 0.04219000 0.04219000 0.76462800 1
Si Si8 1 0.88651600 0.88651600 0.07600400 1
Si Si9 1 0.11348400 0.11348400 0.92399600 1
Si Si10 1 0.86384100 0.86384100 0.54389400 1
Si Si11 1 0.13615900 0.13615900 0.45610600 1
Ni Ni12 1 0.75538500 0.75538500 0.40353700 1
Ni Ni13 1 0.24461500 0.24461500 0.59646300 1
|
# generated using pymatgen
data_Tm3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21925199
_cell_length_b 4.13423400
_cell_length_c 13.34826645
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.61558685
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Si3Ni
_chemical_formula_sum 'Tm12 Si12 Ni4'
_cell_volume 527.83486703
_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 0.52818800 0.00000000 0.38001700 1.0
Tm Tm1 1 0.47181200 0.00000000 0.61998300 1.0
Tm Tm2 1 0.39740100 0.00000000 0.07813900 1.0
Tm Tm3 1 0.60259900 0.00000000 0.92186100 1.0
Tm Tm4 1 0.24353500 0.50000000 0.22760500 1.0
Tm Tm5 1 0.75646500 0.50000000 0.77239500 1.0
Tm Tm6 1 0.02818800 0.50000000 0.38001700 1.0
Tm Tm7 1 0.97181200 0.50000000 0.61998300 1.0
Tm Tm8 1 0.89740100 0.50000000 0.07813900 1.0
Tm Tm9 1 0.10259900 0.50000000 0.92186100 1.0
Tm Tm10 1 0.74353500 0.00000000 0.22760500 1.0
Tm Tm11 1 0.25646500 0.00000000 0.77239500 1.0
Si Si12 1 0.54219000 0.50000000 0.23537200 1.0
Si Si13 1 0.45781000 0.50000000 0.76462800 1.0
Si Si14 1 0.11348400 0.00000000 0.07600400 1.0
Si Si15 1 0.88651600 0.00000000 0.92399600 1.0
Si Si16 1 0.63615900 0.50000000 0.54389400 1.0
Si Si17 1 0.36384100 0.50000000 0.45610600 1.0
Si Si18 1 0.04219000 0.00000000 0.23537200 1.0
Si Si19 1 0.95781000 0.00000000 0.76462800 1.0
Si Si20 1 0.61348400 0.50000000 0.07600400 1.0
Si Si21 1 0.38651600 0.50000000 0.92399600 1.0
Si Si22 1 0.13615900 0.00000000 0.54389400 1.0
Si Si23 1 0.86384100 0.00000000 0.45610600 1.0
Ni Ni24 1 0.24461500 0.00000000 0.40353700 1.0
Ni Ni25 1 0.75538500 0.00000000 0.59646300 1.0
Ni Ni26 1 0.74461500 0.50000000 0.40353700 1.0
Ni Ni27 1 0.25538500 0.50000000 0.59646300 1.0
|
[
[
3.285343301218726,
3.454084330494191,
5.47291434434812
],
[
2.80559032920071,
1.652795788635135,
8.374062964444414
],
[
3.8998979667225697,
3.6599120268155785,
1.75659673134694
],
[
2.1910356636968658,
1.446968092313746,
12.090380577445595
],
[
1.5681475745247524,
1.3250566501098908,
3.1871170598812304
],
[
4.5227860558946835,
3.7818234690194354,
10.659860248911306
],
[
5.615037325459243,
4.335782076181749,
4.054829226035959
],
[
0.4758963049601931,
0.771098042947576,
9.792148082756576
],
[
3.9197105977893307,
0.7709550503042408,
1.6367863484366934
],
[
2.1712230326301056,
4.3359250688250865,
12.210190960355842
],
[
4.989126510210843,
3.7199740438966606,
7.839819426978473
],
[
1.1018071202085926,
1.3869060752326658,
6.00715788181406
],
[
3.2535168687685965,
0.4376238780485515,
5.665374247612286
],
[
2.83741676165084,
4.669256241080776,
8.18160306118025
]
] |
[
[
4.078839964008922,
0,
0.6745037401959053
],
[
2.012093666410513,
5.106880119129324,
0.502498793830859
],
[
0,
0,
12.669974774765771
]
] |
[
69,
69,
69,
69,
69,
69,
14,
14,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.800338
| 0
| 0
| 12
| 12
|
[
"Ni",
"Si",
"Tm"
] |
mp-777386
|
mp-777386
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61392214
_cell_length_b 4.61392114
_cell_length_c 9.04805700
_cell_angle_alpha 89.99999367
_cell_angle_beta 89.99998125
_cell_angle_gamma 90.02794055
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 192.61748349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.99999900 0.00000000 0.02270700 1
V V1 1 0.00000000 0.00000000 0.33350200 1
V V2 1 0.00000000 0.00000000 0.64396000 1
V V3 1 0.50000000 0.50000000 0.14407200 1
V V4 1 0.50000000 0.50000000 0.83344500 1
V V5 1 0.50000000 0.50000000 0.52201600 1
O O6 1 0.20304600 0.79695400 0.17224100 1
O O7 1 0.20314200 0.79685800 0.49450200 1
O O8 1 0.29674100 0.29674100 0.99446200 1
O O9 1 0.29735200 0.29735200 0.67219500 1
O O10 1 0.70325900 0.70325900 0.99446200 1
O O11 1 0.70264800 0.70264800 0.67219500 1
O O12 1 0.79695400 0.20304600 0.17224100 1
O O13 1 0.79685800 0.20314200 0.49450200 1
F F14 1 0.19247600 0.80752400 0.83344800 1
F F15 1 0.30739600 0.30739700 0.33330000 1
F F16 1 0.69260400 0.69260300 0.33330000 1
F F17 1 0.80752400 0.19247600 0.83344900 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61392164
_cell_length_b 4.61392164
_cell_length_c 9.04805700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 192.61750663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.68931633 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
V V2 1 0.00000000 0.00000000 0.31068367 1.0
V V3 1 0.50000000 0.50000000 0.81068367 1.0
V V4 1 0.50000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.18931633 1.0
O O6 1 0.20304550 0.79695450 0.83885033 1.0
O O7 1 0.20304550 0.79695450 0.16114967 1.0
O O8 1 0.29695450 0.29695450 0.66114967 1.0
O O9 1 0.29695450 0.29695450 0.33885033 1.0
O O10 1 0.70304550 0.70304550 0.66114967 1.0
O O11 1 0.70304550 0.70304550 0.33885033 1.0
O O12 1 0.79695450 0.20304550 0.83885033 1.0
O O13 1 0.79695450 0.20304550 0.16114967 1.0
F F14 1 0.19247550 0.80752450 0.50000000 1.0
F F15 1 0.30752450 0.30752450 0.00000000 1.0
F F16 1 0.69247550 0.69247550 0.00000000 1.0
F F17 1 0.80752450 0.19247550 0.50000000 1.0
|
[
[
0.000004613922140132429,
0,
8.84260276970251
],
[
0,
0,
6.0305118943860005
],
[
0,
0,
3.22147021428
],
[
2.308086069871628,
2.306960295694303,
7.7444858319757595
],
[
2.308086069871628,
2.306960295694303,
1.5069996337147593
],
[
2.308086069871628,
2.306960295694303,
4.324826977167759
],
[
3.6788768514569465,
3.6770824709895154,
7.4896114113441286
],
[
3.678433698931532,
3.676639534612742,
4.573775514371113
],
[
3.2454499374279733,
1.3691394102092462,
0.050109050256876654
],
[
3.242632205750276,
1.371958515690585,
2.965999234241873
],
[
1.3707222023152832,
3.2447811811793597,
0.0501082292346434
],
[
1.373539933992979,
3.241962075698021,
2.9659984156876464
],
[
0.9372952882863094,
0.936838120399091,
7.48961081734139
],
[
0.9377384408117246,
0.9372810567758642,
4.573774920560405
],
[
3.727669790974033,
3.7258516116404925,
1.5069727971168152
],
[
3.1963125730235427,
1.4183053480310832,
6.0320388890710435
],
[
1.4198595667197131,
3.1956152433575227,
6.032038111088476
],
[
0.8885023487692228,
0.8880689797481134,
1.5069631339137035
]
] |
[
[
4.613922139999753,
0,
0.0000015099024880751067
],
[
0.002249999743503328,
4.613920591388606,
-5.097429698053837e-7
],
[
0,
0,
9.048057
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.660082
| 0
| 0.068699
| 136
| 136
|
[
"F",
"O",
"V"
] |
mp-619032
|
mp-619032
|
PbCN2
|
# generated using pymatgen
data_PbCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90475200
_cell_length_b 5.60095400
_cell_length_c 12.10643900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbCN2
_chemical_formula_sum 'Pb4 C4 N8'
_cell_volume 264.77189273
_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 0.49439100 0.38685700 0.63412900 1
Pb Pb1 1 0.99439100 0.11314300 0.13412900 1
Pb Pb2 1 0.99439100 0.61314300 0.36587100 1
Pb Pb3 1 0.49439100 0.88685700 0.86587100 1
C C4 1 0.96247700 0.37942600 0.89882100 1
C C5 1 0.46247700 0.62057400 0.10117900 1
C C6 1 0.96247700 0.87942600 0.60117900 1
C C7 1 0.46247700 0.12057400 0.39882100 1
N N8 1 0.45894600 0.82638000 0.06084200 1
N N9 1 0.95894600 0.67362000 0.56084200 1
N N10 1 0.46918700 0.92382000 0.35473800 1
N N11 1 0.96918700 0.57618000 0.85473800 1
N N12 1 0.46918700 0.42382000 0.14526200 1
N N13 1 0.45894600 0.32638000 0.43915800 1
N N14 1 0.95894600 0.17362000 0.93915800 1
N N15 1 0.96918700 0.07618000 0.64526200 1
|
# generated using pymatgen
data_PbCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90475200
_cell_length_b 5.60095400
_cell_length_c 12.10643900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbCN2
_chemical_formula_sum 'Pb4 C4 N8'
_cell_volume 264.77189273
_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 0.49439100 0.38685700 0.63412900 1.0
Pb Pb1 1 0.99439100 0.11314300 0.13412900 1.0
Pb Pb2 1 0.99439100 0.61314300 0.36587100 1.0
Pb Pb3 1 0.49439100 0.88685700 0.86587100 1.0
C C4 1 0.96247700 0.37942600 0.89882100 1.0
C C5 1 0.46247700 0.62057400 0.10117900 1.0
C C6 1 0.96247700 0.87942600 0.60117900 1.0
C C7 1 0.46247700 0.12057400 0.39882100 1.0
N N8 1 0.45894600 0.82638000 0.06084200 1.0
N N9 1 0.95894600 0.67362000 0.56084200 1.0
N N10 1 0.46918700 0.92382000 0.35473800 1.0
N N11 1 0.96918700 0.57618000 0.85473800 1.0
N N12 1 0.46918700 0.42382000 0.14526200 1.0
N N13 1 0.45894600 0.32638000 0.43915800 1.0
N N14 1 0.95894600 0.17362000 0.93915800 1.0
N N15 1 0.96918700 0.07618000 0.64526200 1.0
|
[
[
1.9304742460319997,
2.166768261578,
7.677044056631001
],
[
3.882850246032,
0.6337087384219999,
1.6238245566310003
],
[
3.882850246032,
3.434185738422,
4.429394943369
],
[
1.9304742460319997,
4.967245261577999,
10.482614443369
],
[
3.758233990704,
2.125147572404,
10.881521608419
],
[
1.8058579907039998,
3.4758064275959994,
1.2249173915810003
],
[
3.7582339907039994,
4.925624572404,
7.278136891581001
],
[
1.805857990704,
0.675329427596,
4.828302108419
],
[
1.7920703113919998,
4.6285163665199995,
0.7365799616380004
],
[
3.7444463113919992,
3.7729146334799997,
6.789799461638
],
[
1.8320588766239998,
5.17427332428,
4.294613957982
],
[
3.7844348766239997,
3.22715767572,
10.347833457982
],
[
1.8320588766239998,
2.3737963242799998,
1.7586055420180002
],
[
1.7920703113919998,
1.8280393665199999,
5.316639538362
],
[
3.7444463113919997,
0.9724376334799999,
11.369859038362002
],
[
3.7844348766239997,
0.42668067571999996,
7.811825042018
]
] |
[
[
3.904752,
0,
2.390971019132113e-16
],
[
-3.429595194135782e-16,
5.600954,
3.429595194135782e-16
],
[
0,
0,
12.106439
]
] |
[
82,
82,
82,
82,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.060794
| 1.8563
| 0.003456
| 33
| 33
|
[
"Pb",
"C",
"N"
] |
mp-1188869
|
mp-1188869
|
Nb2N3
|
# generated using pymatgen
data_Nb2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02024900
_cell_length_b 8.18864300
_cell_length_c 8.31998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2N3
_chemical_formula_sum 'Nb8 N12'
_cell_volume 205.76766328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.18720700 0.47793200 1
Nb Nb1 1 0.25000000 0.31279300 0.97793200 1
Nb Nb2 1 0.75000000 0.81279300 0.52206800 1
Nb Nb3 1 0.75000000 0.68720700 0.02206800 1
Nb Nb4 1 0.25000000 0.99573000 0.80508600 1
Nb Nb5 1 0.25000000 0.50427000 0.30508600 1
Nb Nb6 1 0.75000000 0.00427000 0.19491400 1
Nb Nb7 1 0.75000000 0.49573000 0.69491400 1
N N8 1 0.25000000 0.62574600 0.54557400 1
N N9 1 0.25000000 0.87425400 0.04557400 1
N N10 1 0.75000000 0.37425400 0.45442600 1
N N11 1 0.75000000 0.12574600 0.95442600 1
N N12 1 0.25000000 0.95203200 0.37871900 1
N N13 1 0.25000000 0.54796800 0.87871900 1
N N14 1 0.75000000 0.04796800 0.62128100 1
N N15 1 0.75000000 0.45203200 0.12128100 1
N N16 1 0.25000000 0.29740400 0.72148400 1
N N17 1 0.25000000 0.20259600 0.22148400 1
N N18 1 0.75000000 0.70259600 0.27851600 1
N N19 1 0.75000000 0.79740400 0.77851600 1
|
# generated using pymatgen
data_Nb2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02024900
_cell_length_b 8.18864300
_cell_length_c 8.31998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2N3
_chemical_formula_sum 'Nb8 N12'
_cell_volume 205.76766328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.18720700 0.47793200 1.0
Nb Nb1 1 0.25000000 0.31279300 0.97793200 1.0
Nb Nb2 1 0.75000000 0.81279300 0.52206800 1.0
Nb Nb3 1 0.75000000 0.68720700 0.02206800 1.0
Nb Nb4 1 0.25000000 0.99573000 0.80508600 1.0
Nb Nb5 1 0.25000000 0.50427000 0.30508600 1.0
Nb Nb6 1 0.75000000 0.00427000 0.19491400 1.0
Nb Nb7 1 0.75000000 0.49573000 0.69491400 1.0
N N8 1 0.25000000 0.62574600 0.54557400 1.0
N N9 1 0.25000000 0.87425400 0.04557400 1.0
N N10 1 0.75000000 0.37425400 0.45442600 1.0
N N11 1 0.75000000 0.12574600 0.95442600 1.0
N N12 1 0.25000000 0.95203200 0.37871900 1.0
N N13 1 0.25000000 0.54796800 0.87871900 1.0
N N14 1 0.75000000 0.04796800 0.62128100 1.0
N N15 1 0.75000000 0.45203200 0.12128100 1.0
N N16 1 0.25000000 0.29740400 0.72148400 1.0
N N17 1 0.25000000 0.20259600 0.22148400 1.0
N N18 1 0.75000000 0.70259600 0.27851600 1.0
N N19 1 0.75000000 0.79740400 0.77851600 1.0
|
[
[
0.7550622499999999,
1.5329712901010002,
3.9763861151560005
],
[
0.7550622499999999,
2.561350209899,
8.136377615156
],
[
2.26518675,
6.655671709899001,
4.3435968848440005
],
[
2.26518675,
5.627292790101,
0.1836053848440005
],
[
0.7550622499999996,
8.153677494390001,
6.698301833538001
],
[
0.7550622499999998,
4.12928700561,
2.538310333538001
],
[
2.2651867500000002,
0.03496550561000001,
1.6216811664620003
],
[
2.26518675,
4.059355994390001,
5.781672666462001
],
[
0.7550622499999997,
5.124010602678001,
4.539166405242001
],
[
0.7550622499999996,
7.158953897322,
0.37917490524200054
],
[
2.2651867500000002,
3.064632397322,
3.7808165947580004
],
[
2.2651867500000002,
1.0296891026780002,
7.940808094758001
],
[
0.7550622499999996,
7.795850172576,
3.1509356417770005
],
[
0.7550622499999998,
4.487114327424001,
7.310927141777001
],
[
2.2651867500000002,
0.392792827424,
5.1690473582230005
],
[
2.26518675,
3.7015286725760004,
1.0090558582230005
],
[
0.7550622499999999,
2.4353351827720005,
6.002734614772001
],
[
0.7550622499999999,
1.6589863172280002,
1.8427431147720001
],
[
2.26518675,
5.753307817228,
2.3172483852280004
],
[
2.26518675,
6.529656682772001,
6.477239885228001
]
] |
[
[
3.020249,
0,
1.8493691352389974e-16
],
[
-5.014097719655191e-16,
8.188643,
5.014097719655191e-16
],
[
0,
0,
8.319983
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.041124
| 0
| 0.021362
| 62
| 62
|
[
"N",
"Nb"
] |
mp-28222
|
mp-28222
|
Rb3Sb2Br9
|
# generated using pymatgen
data_Rb3Sb2Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05060883
_cell_length_b 8.05060883
_cell_length_c 9.77617900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Br9
_chemical_formula_sum 'Rb3 Sb2 Br9'
_cell_volume 548.72809543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.66666700 0.33333300 0.66976400 1
Rb Rb2 1 0.33333300 0.66666700 0.33023600 1
Sb Sb3 1 0.66666700 0.33333300 0.18799200 1
Sb Sb4 1 0.33333300 0.66666700 0.81200800 1
Br Br5 1 0.82784400 0.17215600 0.33879700 1
Br Br6 1 0.82784400 0.65568800 0.33879700 1
Br Br7 1 0.34431200 0.17215600 0.33879700 1
Br Br8 1 0.65568800 0.82784400 0.66120300 1
Br Br9 1 0.17215600 0.34431200 0.66120300 1
Br Br10 1 0.50000000 0.50000000 0.00000000 1
Br Br11 1 0.50000000 0.00000000 0.00000000 1
Br Br12 1 0.00000000 0.50000000 0.00000000 1
Br Br13 1 0.17215600 0.82784400 0.66120300 1
|
# generated using pymatgen
data_Rb3Sb2Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05060883
_cell_length_b 8.05060883
_cell_length_c 9.77617900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Br9
_chemical_formula_sum 'Rb3 Sb2 Br9'
_cell_volume 548.72813332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.66976400 1.0
Rb Rb2 1 0.33333333 0.66666667 0.33023600 1.0
Sb Sb3 1 0.66666667 0.33333333 0.18799200 1.0
Sb Sb4 1 0.33333333 0.66666667 0.81200800 1.0
Br Br5 1 0.82784400 0.17215600 0.33879700 1.0
Br Br6 1 0.82784400 0.65568800 0.33879700 1.0
Br Br7 1 0.34431200 0.17215600 0.33879700 1.0
Br Br8 1 0.65568800 0.82784400 0.66120300 1.0
Br Br9 1 0.17215600 0.34431200 0.66120300 1.0
Br Br10 1 0.50000000 0.50000000 0.00000000 1.0
Br Br11 1 0.50000000 0.00000000 0.00000000 1.0
Br Br12 1 0.00000000 0.50000000 0.00000000 1.0
Br Br13 1 0.17215600 0.82784400 0.66120300 1.0
|
[
[
0,
0,
0
],
[
-1.331331193389303e-15,
4.648021334385117,
3.2284462482440013
],
[
4.025304001271299,
2.3240106671925584,
6.547732751756002
],
[
-1.331331193389303e-15,
4.648021334385117,
7.938335557432002
],
[
4.025304001271299,
2.3240106671925584,
1.8378434425680035
],
[
-1.413892269592376e-15,
2.400554282527212,
6.464038883337001
],
[
-1.9463632943427163,
5.77175486031407,
6.464038883337001
],
[
1.9463632943427118,
5.77175486031407,
6.464038883337002
],
[
2.0789407069285843,
1.2002771412636062,
3.3121401166630013
],
[
5.971667295614012,
1.2002771412636062,
3.3121401166630036
],
[
-2.6645352591003757e-15,
6.972032001577676,
1.6332334364453757e-15
],
[
2.012652000635648,
3.486016000788838,
1.3867546280742026e-15
],
[
-2.0126520006356508,
3.486016000788838,
9.776179
],
[
4.025304001271297,
4.571477719050463,
3.3121401166630027
]
] |
[
[
8.050608002542598,
0,
2.2805516394060596e-15
],
[
-4.0253040012713015,
6.972032001577676,
4.929576167423459e-16
],
[
0,
0,
9.776179
]
] |
[
37,
37,
37,
51,
51,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.497268
| 1.9051
| 0.011303
| 164
| 164
|
[
"Br",
"Rb",
"Sb"
] |
mp-1207129
|
mp-1207129
|
Nd2Ni2Sn
|
# generated using pymatgen
data_Nd2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59123851
_cell_length_b 5.59123851
_cell_length_c 5.59123851
_cell_angle_alpha 134.26962428
_cell_angle_beta 117.11976404
_cell_angle_gamma 81.14770691
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ni2Sn
_chemical_formula_sum 'Nd2 Ni2 Sn1'
_cell_volume 107.63589444
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29580800 0.79580800 0.50000000 1
Nd Nd1 1 0.70419200 0.20419200 0.50000000 1
Ni Ni2 1 0.70798100 0.50000000 0.20798100 1
Ni Ni3 1 0.29201900 0.50000000 0.79201900 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34511000
_cell_length_b 5.83286000
_cell_length_c 8.49385399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ni2Sn
_chemical_formula_sum 'Nd4 Ni4 Sn2'
_cell_volume 215.27178849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.20419200 1.0
Nd Nd1 1 0.00000000 0.50000000 0.79580800 1.0
Nd Nd2 1 0.50000000 0.00000000 0.70419200 1.0
Nd Nd3 1 0.50000000 0.00000000 0.29580800 1.0
Ni Ni4 1 0.50000000 0.70798100 0.00000000 1.0
Ni Ni5 1 0.50000000 0.29201900 0.00000000 1.0
Ni Ni6 1 0.00000000 0.20798100 0.50000000 1.0
Ni Ni7 1 0.00000000 0.79201900 0.50000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.089643472662755,
3.385953568417364,
7.0757395115261215
],
[
1.1970432057903306,
1.4223282189607436,
2.7526301128630912
],
[
2.9101846683346184,
3.40417214810974,
4.281410628180728
],
[
2.3765020101184664,
1.404109639268368,
5.546958996208485
],
[
0,
0,
0
]
] |
[
[
4.003678475261084,
0,
1.6883540974091096
],
[
1.2830082031920016,
4.808281787378108,
2.5487770164172936
],
[
0,
0,
5.5912385105628095
]
] |
[
60,
60,
28,
28,
50
] |
[
1,
1,
1
] | -0.520083
| 0
| 0
| 71
| 71
|
[
"Nd",
"Ni",
"Sn"
] |
mp-568942
|
mp-568942
|
Lu5NiPb3
|
# generated using pymatgen
data_Lu5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99922212
_cell_length_b 8.99922212
_cell_length_c 6.56448700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000085
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5NiPb3
_chemical_formula_sum 'Lu10 Ni2 Pb6'
_cell_volume 460.40641131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23566800 0.00000000 0.25000000 1
Lu Lu1 1 0.76433200 0.00000000 0.75000000 1
Lu Lu2 1 0.00000000 0.23566800 0.25000000 1
Lu Lu3 1 0.33333300 0.66666700 0.50000000 1
Lu Lu4 1 0.66666700 0.33333300 0.50000000 1
Lu Lu5 1 0.66666700 0.33333300 0.00000000 1
Lu Lu6 1 0.00000000 0.76433200 0.75000000 1
Lu Lu7 1 0.23566800 0.23566800 0.75000000 1
Lu Lu8 1 0.33333300 0.66666700 0.00000000 1
Lu Lu9 1 0.76433200 0.76433200 0.25000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.40028700 0.00000000 0.75000000 1
Pb Pb13 1 0.00000000 0.40028700 0.75000000 1
Pb Pb14 1 0.40028700 0.40028700 0.25000000 1
Pb Pb15 1 0.59971300 0.00000000 0.25000000 1
Pb Pb16 1 0.00000000 0.59971300 0.25000000 1
Pb Pb17 1 0.59971300 0.59971300 0.75000000 1
|
# generated using pymatgen
data_Lu5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99922212
_cell_length_b 8.99922212
_cell_length_c 6.56448700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5NiPb3
_chemical_formula_sum 'Lu10 Ni2 Pb6'
_cell_volume 460.40641569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23566800 0.00000000 0.25000000 1.0
Lu Lu1 1 0.76433200 0.00000000 0.75000000 1.0
Lu Lu2 1 0.00000000 0.23566800 0.25000000 1.0
Lu Lu3 1 0.33333333 0.66666667 0.50000000 1.0
Lu Lu4 1 0.66666667 0.33333333 0.50000000 1.0
Lu Lu5 1 0.66666667 0.33333333 0.00000000 1.0
Lu Lu6 1 0.00000000 0.76433200 0.75000000 1.0
Lu Lu7 1 0.23566800 0.23566800 0.75000000 1.0
Lu Lu8 1 0.33333333 0.66666667 0.00000000 1.0
Lu Lu9 1 0.76433200 0.76433200 0.25000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.40028700 0.00000000 0.75000000 1.0
Pb Pb13 1 0.00000000 0.40028700 0.75000000 1.0
Pb Pb14 1 0.40028700 0.40028700 0.25000000 1.0
Pb Pb15 1 0.59971300 0.00000000 0.25000000 1.0
Pb Pb16 1 0.00000000 0.59971300 0.25000000 1.0
Pb Pb17 1 0.59971300 0.59971300 0.75000000 1.0
|
[
[
4.9233652500000025,
5.956863406475804,
3.4391968090837692
],
[
1.6411217500000006,
1.8366914969899726,
1.0604143665359473
],
[
4.9233652500000025,
7.793554903465777,
-2.3787822658041247
],
[
3.2822435000000016,
5.1957032689771845,
7.707981116338384e-8
],
[
3.2822435000000008,
2.5978516344885927,
4.499611098539906
],
[
9.946053452259243e-16,
2.5978516344885927,
4.499611098539906
],
[
1.6411217500000028,
7.793554903465776,
2.3787824970435567
],
[
1.6411217500000022,
5.956863406475804,
5.560025487659929
],
[
1.9892106904518478e-15,
5.1957032689771845,
7.707981071929463e-8
],
[
4.923365250000001,
1.836691496989972,
7.938807807959789
],
[
0,
0,
0
],
[
3.2822435,
0,
2.0097944981486028e-16
],
[
1.6411217500000017,
4.673896191822172,
2.6984753169644273
],
[
1.6411217500000028,
7.793554903465777,
-0.8973393196318444
],
[
4.923365250000002,
4.6738961918221715,
-2.698475178287133
],
[
4.923365250000001,
3.119658711643605,
1.8011358586552895
],
[
4.9233652500000025,
7.793554903465777,
0.8973395508712761
],
[
1.6411217500000004,
3.119658711643605,
-1.8011357660931506
]
] |
[
[
6.564487,
0,
4.0195889962972055e-16
],
[
2.983816035677772e-15,
7.793554903465777,
-4.499610944380285
],
[
0,
0,
8.99922212
]
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
28,
28,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.479643
| 0
| 0
| 193
| 193
|
[
"Lu",
"Ni",
"Pb"
] |
mp-1212366
|
mp-1212366
|
Ho(ZnP)3
|
# generated using pymatgen
data_Ho(ZnP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98327892
_cell_length_b 3.98327892
_cell_length_c 19.76121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001527
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(ZnP)3
_chemical_formula_sum 'Ho2 Zn6 P6'
_cell_volume 271.53482326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
Zn Zn4 1 0.33333300 0.66666700 0.12850100 1
Zn Zn5 1 0.66666700 0.33333300 0.87149900 1
Zn Zn6 1 0.66666700 0.33333300 0.62850100 1
Zn Zn7 1 0.33333300 0.66666700 0.37149900 1
P P8 1 0.33333300 0.66666700 0.58341100 1
P P9 1 0.66666700 0.33333300 0.41658900 1
P P10 1 0.66666700 0.33333300 0.08341100 1
P P11 1 0.33333300 0.66666700 0.91658900 1
P P12 1 0.33333300 0.66666700 0.25000000 1
P P13 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Ho(ZnP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98327892
_cell_length_b 3.98327892
_cell_length_c 19.76121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(ZnP)3
_chemical_formula_sum 'Ho2 Zn6 P6'
_cell_volume 271.53486512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
Zn Zn4 1 0.33333333 0.66666667 0.12850100 1.0
Zn Zn5 1 0.66666667 0.33333333 0.87149900 1.0
Zn Zn6 1 0.66666667 0.33333333 0.62850100 1.0
Zn Zn7 1 0.33333333 0.66666667 0.37149900 1.0
P P8 1 0.33333333 0.66666667 0.58341100 1.0
P P9 1 0.66666667 0.33333333 0.41658900 1.0
P P10 1 0.66666667 0.33333333 0.08341100 1.0
P P11 1 0.33333333 0.66666667 0.91658900 1.0
P P12 1 0.33333333 0.66666667 0.25000000 1.0
P P13 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
9.880605
],
[
1.9916390003177062,
1.149873666825566,
4.9403025000000005
],
[
7.370544916313821e-17,
2.299747333651132,
14.820907499999999
],
[
1.9916390003177062,
1.149873666825566,
17.22187475379
],
[
7.370544916313821e-17,
2.299747333651132,
2.53933524621
],
[
7.370544916313821e-17,
2.299747333651132,
7.341269753790001
],
[
1.9916390003177062,
1.149873666825566,
12.419940246209999
],
[
1.9916390003177062,
1.149873666825566,
8.23230271269
],
[
7.370544916313821e-17,
2.299747333651132,
11.52890728731
],
[
7.370544916313821e-17,
2.299747333651132,
18.11290771269
],
[
1.9916390003177062,
1.149873666825566,
1.648302287310001
],
[
1.9916390003177062,
1.149873666825566,
14.820907499999999
],
[
7.370544916313821e-17,
2.299747333651132,
4.9403025000000005
]
] |
[
[
3.9832780006354125,
0,
1.1283708226372702e-15
],
[
-1.9916390003177058,
3.4496210004766983,
2.439054889744563e-16
],
[
0,
0,
19.76121
]
] |
[
67,
67,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.60411
| 0.4031
| 0
| 194
| 194
|
[
"Ho",
"P",
"Zn"
] |
mp-753876
|
mp-753876
|
LiCo(SiO3)2
|
# generated using pymatgen
data_LiCo(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53571243
_cell_length_b 6.53571243
_cell_length_c 5.33971549
_cell_angle_alpha 75.07796988
_cell_angle_beta 75.07796988
_cell_angle_gamma 83.48197401
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo(SiO3)2
_chemical_formula_sum 'Li2 Co2 Si4 O12'
_cell_volume 212.69221563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74099400 0.25900600 0.75000000 1
Li Li1 1 0.25900600 0.74099400 0.25000000 1
Co Co2 1 0.89963300 0.10036700 0.25000000 1
Co Co3 1 0.10036700 0.89963300 0.75000000 1
Si Si4 1 0.79383600 0.61467500 0.26536200 1
Si Si5 1 0.61467500 0.79383600 0.76536200 1
Si Si6 1 0.38532500 0.20616400 0.23463800 1
Si Si7 1 0.20616400 0.38532500 0.73463800 1
O O8 1 0.97115900 0.79723100 0.15122600 1
O O9 1 0.88752000 0.37143200 0.32760300 1
O O10 1 0.79723100 0.97115900 0.65122600 1
O O11 1 0.64061200 0.64774200 0.05726000 1
O O12 1 0.62856800 0.11248000 0.17239700 1
O O13 1 0.64774200 0.64061200 0.55726000 1
O O14 1 0.35225800 0.35938800 0.44274000 1
O O15 1 0.37143200 0.88752000 0.82760300 1
O O16 1 0.35938800 0.35225800 0.94274000 1
O O17 1 0.20276900 0.02884100 0.34877400 1
O O18 1 0.11248000 0.62856800 0.67239700 1
O O19 1 0.02884100 0.20276900 0.84877400 1
|
# generated using pymatgen
data_LiCo(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75340200
_cell_length_b 8.70248800
_cell_length_c 5.33971549
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.18821104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo(SiO3)2
_chemical_formula_sum 'Li4 Co4 Si8 O24'
_cell_volume 425.38443078
_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 0.25900600 0.25000000 1.0
Li Li1 1 0.00000000 0.74099400 0.75000000 1.0
Li Li2 1 0.50000000 0.75900600 0.25000000 1.0
Li Li3 1 0.50000000 0.24099400 0.75000000 1.0
Co Co4 1 0.00000000 0.10036700 0.75000000 1.0
Co Co5 1 0.00000000 0.89963300 0.25000000 1.0
Co Co6 1 0.50000000 0.60036700 0.75000000 1.0
Co Co7 1 0.50000000 0.39963300 0.25000000 1.0
Si Si8 1 0.20425550 0.41041950 0.73463800 1.0
Si Si9 1 0.20425550 0.58958050 0.23463800 1.0
Si Si10 1 0.79574450 0.41041950 0.76536200 1.0
Si Si11 1 0.79574450 0.58958050 0.26536200 1.0
Si Si12 1 0.70425550 0.91041950 0.73463800 1.0
Si Si13 1 0.70425550 0.08958050 0.23463800 1.0
Si Si14 1 0.29574450 0.91041950 0.76536200 1.0
Si Si15 1 0.29574450 0.08958050 0.26536200 1.0
O O16 1 0.38419500 0.41303600 0.84877400 1.0
O O17 1 0.12947600 0.24195600 0.67239700 1.0
O O18 1 0.38419500 0.58696400 0.34877400 1.0
O O19 1 0.14417700 0.50356500 0.94274000 1.0
O O20 1 0.87052400 0.24195600 0.82760300 1.0
O O21 1 0.14417700 0.49643500 0.44274000 1.0
O O22 1 0.85582300 0.50356500 0.55726000 1.0
O O23 1 0.12947600 0.75804400 0.17239700 1.0
O O24 1 0.85582300 0.49643500 0.05726000 1.0
O O25 1 0.61580500 0.41303600 0.65122600 1.0
O O26 1 0.87052400 0.75804400 0.32760300 1.0
O O27 1 0.61580500 0.58696400 0.15122600 1.0
O O28 1 0.88419500 0.91303600 0.84877400 1.0
O O29 1 0.62947600 0.74195600 0.67239700 1.0
O O30 1 0.88419500 0.08696400 0.34877400 1.0
O O31 1 0.64417700 0.00356500 0.94274000 1.0
O O32 1 0.37052400 0.74195600 0.82760300 1.0
O O33 1 0.64417700 0.99643500 0.44274000 1.0
O O34 1 0.35582300 0.00356500 0.55726000 1.0
O O35 1 0.62947600 0.25804400 0.17239700 1.0
O O36 1 0.35582300 0.99643500 0.05726000 1.0
O O37 1 0.11580500 0.91303600 0.65122600 1.0
O O38 1 0.37052400 0.25804400 0.32760300 1.0
O O39 1 0.11580500 0.08696400 0.15122600 1.0
|
[
[
2.4340046554077395,
4.673621397602665,
2.586287068394012
],
[
4.269638559791442,
1.633611046388332,
6.066331911946111
],
[
5.258765493876263,
5.674194445284954,
2.354663474933965
],
[
1.4448777213229183,
0.633037998706045,
6.29795550540616
],
[
4.385412401519793,
2.4303343414808314,
2.6434309858871177
],
[
1.528965632016067,
1.3003242695829602,
2.9939550622558833
],
[
5.174677583183114,
5.0069081744080375,
5.658663918084241
],
[
2.3182308136793894,
3.876898102510167,
6.009187994453007
],
[
4.692447509939652,
1.2789112154356104,
1.5059963388880864
],
[
4.439837689916298,
3.9645244828545336,
2.126021522769565
],
[
1.8440804830101025,
0.1819068909171444,
1.8262014294337678
],
[
5.408089460289486,
2.2217730862553813,
3.906466597453472
],
[
5.640466975904321,
5.59779493869089,
4.223983769809842
],
[
2.8392756592332278,
2.266743653581037,
3.1776567949825534
],
[
3.8643675559659543,
4.040488790409961,
5.474962185357571
],
[
1.0631762392948614,
0.7094375053001083,
4.428635210530282
],
[
1.2955537549096954,
4.085459357735617,
4.7461523828866525
],
[
4.85956273218908,
6.1253255530738535,
6.826417550906356
],
[
2.263805525282883,
2.342707961136464,
6.52659745757056
],
[
2.0111957052595284,
5.028321228555387,
7.146622641452038
]
] |
[
[
5.1596450164270085,
0,
1.3749999340384966
],
[
1.5439981987721731,
6.307232443990998,
0.7419066163016274
],
[
0,
0,
6.53571243
]
] |
[
3,
3,
27,
27,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.598479
| 1.2205
| 0.062598
| 15
| 15
|
[
"Co",
"Li",
"O",
"Si"
] |
mp-27125
|
mp-27125
|
Na6MnCl8
|
# generated using pymatgen
data_Na6MnCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00981288
_cell_length_b 8.00981288
_cell_length_c 8.00981288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6MnCl8
_chemical_formula_sum 'Na6 Mn1 Cl8'
_cell_volume 363.37254687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1
Na Na1 1 0.50000000 0.00000000 0.00000000 1
Na Na2 1 0.00000000 0.50000000 0.50000000 1
Na Na3 1 0.50000000 0.00000000 0.50000000 1
Na Na4 1 0.00000000 0.00000000 0.50000000 1
Na Na5 1 0.50000000 0.50000000 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1
Cl Cl7 1 0.25000000 0.25000000 0.25000000 1
Cl Cl8 1 0.77316900 0.22683100 0.22683100 1
Cl Cl9 1 0.75000000 0.75000000 0.75000000 1
Cl Cl10 1 0.22683100 0.77316900 0.22683100 1
Cl Cl11 1 0.22683100 0.77316900 0.77316900 1
Cl Cl12 1 0.22683100 0.22683100 0.77316900 1
Cl Cl13 1 0.77316900 0.77316900 0.22683100 1
Cl Cl14 1 0.77316900 0.22683100 0.77316900 1
|
# generated using pymatgen
data_Na6MnCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.32758601
_cell_length_b 11.32758601
_cell_length_c 11.32758601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6MnCl8
_chemical_formula_sum 'Na24 Mn4 Cl32'
_cell_volume 1453.49019017
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.75000000 0.00000000 1.0
Na Na1 1 0.75000000 0.00000000 0.75000000 1.0
Na Na2 1 0.75000000 0.00000000 0.25000000 1.0
Na Na3 1 0.75000000 0.25000000 0.00000000 1.0
Na Na4 1 0.00000000 0.25000000 0.25000000 1.0
Na Na5 1 0.00000000 0.25000000 0.75000000 1.0
Na Na6 1 0.75000000 0.25000000 0.50000000 1.0
Na Na7 1 0.75000000 0.50000000 0.25000000 1.0
Na Na8 1 0.75000000 0.50000000 0.75000000 1.0
Na Na9 1 0.75000000 0.75000000 0.50000000 1.0
Na Na10 1 0.00000000 0.75000000 0.75000000 1.0
Na Na11 1 0.00000000 0.75000000 0.25000000 1.0
Na Na12 1 0.25000000 0.75000000 0.50000000 1.0
Na Na13 1 0.25000000 0.00000000 0.25000000 1.0
Na Na14 1 0.25000000 0.00000000 0.75000000 1.0
Na Na15 1 0.25000000 0.25000000 0.50000000 1.0
Na Na16 1 0.50000000 0.25000000 0.75000000 1.0
Na Na17 1 0.50000000 0.25000000 0.25000000 1.0
Na Na18 1 0.25000000 0.25000000 0.00000000 1.0
Na Na19 1 0.25000000 0.50000000 0.75000000 1.0
Na Na20 1 0.25000000 0.50000000 0.25000000 1.0
Na Na21 1 0.25000000 0.75000000 0.00000000 1.0
Na Na22 1 0.50000000 0.75000000 0.25000000 1.0
Na Na23 1 0.50000000 0.75000000 0.75000000 1.0
Mn Mn24 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn25 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn26 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn27 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl28 1 0.75000000 0.25000000 0.75000000 1.0
Cl Cl29 1 0.00000000 0.22683100 0.00000000 1.0
Cl Cl30 1 0.75000000 0.25000000 0.25000000 1.0
Cl Cl31 1 0.00000000 0.50000000 0.72683100 1.0
Cl Cl32 1 0.00000000 0.77316900 0.00000000 1.0
Cl Cl33 1 0.72683100 0.50000000 0.00000000 1.0
Cl Cl34 1 0.77316900 0.00000000 0.00000000 1.0
Cl Cl35 1 0.00000000 0.50000000 0.27316900 1.0
Cl Cl36 1 0.75000000 0.75000000 0.25000000 1.0
Cl Cl37 1 0.00000000 0.72683100 0.50000000 1.0
Cl Cl38 1 0.75000000 0.75000000 0.75000000 1.0
Cl Cl39 1 0.00000000 0.00000000 0.22683100 1.0
Cl Cl40 1 0.00000000 0.27316900 0.50000000 1.0
Cl Cl41 1 0.72683100 0.00000000 0.50000000 1.0
Cl Cl42 1 0.77316900 0.50000000 0.50000000 1.0
Cl Cl43 1 0.00000000 0.00000000 0.77316900 1.0
Cl Cl44 1 0.25000000 0.25000000 0.25000000 1.0
Cl Cl45 1 0.50000000 0.22683100 0.50000000 1.0
Cl Cl46 1 0.25000000 0.25000000 0.75000000 1.0
Cl Cl47 1 0.50000000 0.50000000 0.22683100 1.0
Cl Cl48 1 0.50000000 0.77316900 0.50000000 1.0
Cl Cl49 1 0.22683100 0.50000000 0.50000000 1.0
Cl Cl50 1 0.27316900 0.00000000 0.50000000 1.0
Cl Cl51 1 0.50000000 0.50000000 0.77316900 1.0
Cl Cl52 1 0.25000000 0.75000000 0.75000000 1.0
Cl Cl53 1 0.50000000 0.72683100 0.00000000 1.0
Cl Cl54 1 0.25000000 0.75000000 0.25000000 1.0
Cl Cl55 1 0.50000000 0.00000000 0.72683100 1.0
Cl Cl56 1 0.50000000 0.27316900 0.00000000 1.0
Cl Cl57 1 0.22683100 0.00000000 0.00000000 1.0
Cl Cl58 1 0.27316900 0.50000000 0.00000000 1.0
Cl Cl59 1 0.50000000 0.00000000 0.27316900 1.0
|
[
[
5.780584528033165,
6.539984830390862,
6.007359660000001
],
[
5.780584528033165,
6.539984830390862,
10.012266100000002
],
[
1.156116905606633,
3.269992415195431,
2.0024532200000005
],
[
1.156116905606633,
3.269992415195431,
6.00735966
],
[
4.624467622426532,
3.269992415195431,
4.004906440000001
],
[
2.312233811213266,
6.539984830390862,
8.00981288
],
[
0,
0,
0
],
[
6.936701433639798,
4.904988622793146,
12.014719320000001
],
[
3.3612064264758983,
5.056513531328473,
5.821780305383281
],
[
2.3122338112132654,
1.634996207597715,
4.004906439999999
],
[
3.3612064264758983,
5.056513531328473,
10.19784545461672
],
[
5.887728818377164,
1.4834712990623897,
10.19784545461672
],
[
2.0979452305252653,
1.4834712990623897,
8.009812879999998
],
[
7.150990014327799,
5.056513531328472,
8.009812880000002
],
[
5.887728818377164,
1.4834712990623897,
5.821780305383281
]
] |
[
[
6.936701433639797,
0,
4.004906440000001
],
[
2.312233811213266,
6.539984830390862,
4.004906440000001
],
[
0,
0,
8.009812879999998
]
] |
[
11,
11,
11,
11,
11,
11,
25,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.995702
| 2.5775
| 0
| 225
| 225
|
[
"Cl",
"Mn",
"Na"
] |
mp-1104641
|
mp-1104641
|
Eu4Bi3
|
# generated using pymatgen
data_Eu4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63357353
_cell_length_b 8.63357353
_cell_length_c 8.63357353
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu4Bi3
_chemical_formula_sum 'Eu8 Bi6'
_cell_volume 495.39302237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64704700 0.50000000 0.00000000 1
Eu Eu1 1 0.50000000 0.00000000 0.64704700 1
Eu Eu2 1 0.00000000 0.64704700 0.50000000 1
Eu Eu3 1 0.85295300 0.85295300 0.85295300 1
Eu Eu4 1 0.50000000 0.00000000 0.14704700 1
Eu Eu5 1 0.14704700 0.50000000 0.00000000 1
Eu Eu6 1 0.00000000 0.14704700 0.50000000 1
Eu Eu7 1 0.35295300 0.35295300 0.35295300 1
Bi Bi8 1 0.87500000 0.25000000 0.12500000 1
Bi Bi9 1 0.62500000 0.75000000 0.37500000 1
Bi Bi10 1 0.25000000 0.12500000 0.87500000 1
Bi Bi11 1 0.75000000 0.37500000 0.62500000 1
Bi Bi12 1 0.12500000 0.87500000 0.25000000 1
Bi Bi13 1 0.37500000 0.62500000 0.75000000 1
|
# generated using pymatgen
data_Eu4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96919200
_cell_length_b 9.96919200
_cell_length_c 9.96919200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu4Bi3
_chemical_formula_sum 'Eu16 Bi12'
_cell_volume 990.78604587
_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 0.07352350 0.57352350 0.92647650 1.0
Eu Eu1 1 0.57352350 0.92647650 0.07352350 1.0
Eu Eu2 1 0.92647650 0.07352350 0.57352350 1.0
Eu Eu3 1 0.42647650 0.42647650 0.42647650 1.0
Eu Eu4 1 0.32352350 0.17647650 0.82352350 1.0
Eu Eu5 1 0.82352350 0.32352350 0.17647650 1.0
Eu Eu6 1 0.17647650 0.82352350 0.32352350 1.0
Eu Eu7 1 0.17647650 0.17647650 0.17647650 1.0
Eu Eu8 1 0.57352350 0.07352350 0.42647650 1.0
Eu Eu9 1 0.07352350 0.42647650 0.57352350 1.0
Eu Eu10 1 0.42647650 0.57352350 0.07352350 1.0
Eu Eu11 1 0.92647650 0.92647650 0.92647650 1.0
Eu Eu12 1 0.82352350 0.67647650 0.32352350 1.0
Eu Eu13 1 0.32352350 0.82352350 0.67647650 1.0
Eu Eu14 1 0.67647650 0.32352350 0.82352350 1.0
Eu Eu15 1 0.67647650 0.67647650 0.67647650 1.0
Bi Bi16 1 0.37500000 0.50000000 0.75000000 1.0
Bi Bi17 1 0.12500000 0.50000000 0.25000000 1.0
Bi Bi18 1 0.50000000 0.75000000 0.37500000 1.0
Bi Bi19 1 0.50000000 0.25000000 0.12500000 1.0
Bi Bi20 1 0.75000000 0.37500000 0.50000000 1.0
Bi Bi21 1 0.25000000 0.12500000 0.50000000 1.0
Bi Bi22 1 0.87500000 0.00000000 0.25000000 1.0
Bi Bi23 1 0.62500000 0.00000000 0.75000000 1.0
Bi Bi24 1 0.00000000 0.25000000 0.87500000 1.0
Bi Bi25 1 0.00000000 0.75000000 0.62500000 1.0
Bi Bi26 1 0.25000000 0.87500000 0.00000000 1.0
Bi Bi27 1 0.75000000 0.62500000 0.00000000 1.0
|
[
[
-2.0349527967066203,
3.524641634118889,
4.147398930518231
],
[
1.4364853889119829,
2.4880656773743284,
5.332535324152853
],
[
3.471438185618603,
1.0365759567445603,
2.454677480500533
],
[
-2.872970777823966,
7.049283268237778,
5.332535324828379
],
[
3.4714381856186027,
6.012707311493218,
-1.8621092844994682
],
[
6.104858390119861,
3.524641634118889,
-3.047245679091055
],
[
1.4364853889119833,
4.56121759086345,
1.0157485591528541
],
[
1.1969348155892727,
7.049283268237778,
3.893606402523738
],
[
6.613596589296517,
0.8811604085297225,
3.5973223031299533
],
[
3.5611673942365853,
2.643481225589166,
-0.7194644613915628
],
[
2.2980568486077785e-16,
1.7623208170594438,
2.158393382499999
],
[
-6.661338147750939e-16,
5.286962451178334,
-2.158393382500001
],
[
3.561167394236585,
4.405802042648611,
3.5973223036084367
],
[
-1.5262145975299655,
6.168122859708055,
2.158393382739241
]
] |
[
[
8.139811186826481,
0,
-2.877857844609286
],
[
-4.0699055934132415,
7.049283268237779,
-2.877857842695357
],
[
0,
0,
8.63357353
]
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.895066
| 0
| 0
| 220
| 220
|
[
"Bi",
"Eu"
] |
mp-505025
|
mp-505025
|
BaPuO3
|
# generated using pymatgen
data_BaPuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20219600
_cell_length_b 6.23904300
_cell_length_c 8.76187300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPuO3
_chemical_formula_sum 'Ba4 Pu4 O12'
_cell_volume 339.04740081
_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 0.98505100 0.00460400 0.25000000 1
Ba Ba1 1 0.48505100 0.49539600 0.25000000 1
Ba Ba2 1 0.51494900 0.50460400 0.75000000 1
Ba Ba3 1 0.01494900 0.99539600 0.75000000 1
Pu Pu4 1 0.50000000 0.00000000 0.00000000 1
Pu Pu5 1 0.00000000 0.50000000 0.50000000 1
Pu Pu6 1 0.00000000 0.50000000 0.00000000 1
Pu Pu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.51072800 0.93160800 0.25000000 1
O O9 1 0.01072800 0.56839200 0.25000000 1
O O10 1 0.98927200 0.43160800 0.75000000 1
O O11 1 0.48927200 0.06839200 0.75000000 1
O O12 1 0.72837900 0.27129800 0.03641900 1
O O13 1 0.22837900 0.22870200 0.46358100 1
O O14 1 0.77162100 0.77129800 0.96358100 1
O O15 1 0.27162100 0.72870200 0.53641900 1
O O16 1 0.27162100 0.72870200 0.96358100 1
O O17 1 0.77162100 0.77129800 0.53641900 1
O O18 1 0.22837900 0.22870200 0.03641900 1
O O19 1 0.72837900 0.27129800 0.46358100 1
|
# generated using pymatgen
data_BaPuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20219600
_cell_length_b 6.23904300
_cell_length_c 8.76187300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPuO3
_chemical_formula_sum 'Ba4 Pu4 O12'
_cell_volume 339.04740081
_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 0.98505100 0.00460400 0.75000000 1.0
Ba Ba1 1 0.48505100 0.49539600 0.75000000 1.0
Ba Ba2 1 0.51494900 0.50460400 0.25000000 1.0
Ba Ba3 1 0.01494900 0.99539600 0.25000000 1.0
Pu Pu4 1 0.50000000 0.00000000 0.00000000 1.0
Pu Pu5 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu6 1 0.00000000 0.50000000 0.00000000 1.0
Pu Pu7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.51072800 0.93160800 0.75000000 1.0
O O9 1 0.01072800 0.56839200 0.75000000 1.0
O O10 1 0.98927200 0.43160800 0.25000000 1.0
O O11 1 0.48927200 0.06839200 0.25000000 1.0
O O12 1 0.72837900 0.27129800 0.96358100 1.0
O O13 1 0.22837900 0.22870200 0.53641900 1.0
O O14 1 0.77162100 0.77129800 0.03641900 1.0
O O15 1 0.27162100 0.72870200 0.46358100 1.0
O O16 1 0.27162100 0.72870200 0.03641900 1.0
O O17 1 0.77162100 0.77129800 0.46358100 1.0
O O18 1 0.22837900 0.22870200 0.96358100 1.0
O O19 1 0.72837900 0.27129800 0.53641900 1.0
|
[
[
6.109479371996,
0.028724553971999994,
2.1904682500000003
],
[
3.0083813719959998,
3.090796946028,
2.1904682500000003
],
[
3.193814628004,
3.148246053972,
6.57140475
],
[
0.09271662800399963,
6.210318446027999,
6.57140475
],
[
3.101098,
0,
1.8988748697711294e-16
],
[
-1.910156009923175e-16,
3.1195215,
4.3809365
],
[
-1.910156009923175e-16,
3.1195215,
1.910156009923175e-16
],
[
3.101098,
0,
4.3809365
],
[
3.1676351586879994,
5.812342371143999,
2.1904682500000003
],
[
0.06653715868799977,
3.546222128856,
2.19046825
],
[
6.135658841312,
2.692820871144,
6.57140475
],
[
3.034560841312,
0.42670062885599996,
6.57140475
],
[
4.517549320284,
1.6926398878139999,
0.3190986527870004
],
[
1.416451320284,
1.426881612186,
4.061837847213
],
[
4.785744679716,
4.812161387814,
8.442774347213
],
[
1.6846466797159998,
4.546403112186,
4.700035152787
],
[
1.6846466797159998,
4.546403112186,
8.442774347213
],
[
4.785744679716,
4.812161387814,
4.700035152787001
],
[
1.416451320284,
1.426881612186,
0.31909865278700017
],
[
4.517549320284,
1.6926398878139999,
4.061837847213001
]
] |
[
[
6.202196,
0,
3.797749739542259e-16
],
[
-3.82031201984635e-16,
6.239043,
3.82031201984635e-16
],
[
0,
0,
8.761873
]
] |
[
56,
56,
56,
56,
94,
94,
94,
94,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.438082
| 0
| 0
| 62
| 62
|
[
"Ba",
"O",
"Pu"
] |
mp-756009
|
mp-756009
|
NaCu3O4
|
# generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48126400
_cell_length_b 5.48126400
_cell_length_c 5.48126400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3O4
_chemical_formula_sum 'Na2 Cu6 O8'
_cell_volume 164.68049354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.25000000 1
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1
Cu Cu4 1 0.25000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.25000000 0.00000000 1
Cu Cu6 1 0.50000000 0.75000000 0.00000000 1
Cu Cu7 1 0.75000000 0.00000000 0.50000000 1
O O8 1 0.25000000 0.25000000 0.25000000 1
O O9 1 0.25000000 0.75000000 0.25000000 1
O O10 1 0.25000000 0.25000000 0.75000000 1
O O11 1 0.25000000 0.75000000 0.75000000 1
O O12 1 0.75000000 0.25000000 0.25000000 1
O O13 1 0.75000000 0.25000000 0.75000000 1
O O14 1 0.75000000 0.75000000 0.25000000 1
O O15 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48126400
_cell_length_b 5.48126400
_cell_length_c 5.48126400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3O4
_chemical_formula_sum 'Na2 Cu6 O8'
_cell_volume 164.68049354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.25000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.25000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.75000000 0.00000000 1.0
Cu Cu7 1 0.75000000 0.00000000 0.50000000 1.0
O O8 1 0.25000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.75000000 0.25000000 1.0
O O10 1 0.25000000 0.25000000 0.75000000 1.0
O O11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.75000000 0.25000000 0.25000000 1.0
O O13 1 0.75000000 0.25000000 0.75000000 1.0
O O14 1 0.75000000 0.75000000 0.25000000 1.0
O O15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.740632,
2.740632,
2.7406320000000006
],
[
-1.6781531032204045e-16,
2.740632,
1.3703160000000003
],
[
-1.6781531032204045e-16,
2.740632,
4.1109480000000005
],
[
1.370316,
0,
2.740632
],
[
2.740632,
1.370316,
2.517229654830607e-16
],
[
2.7406319999999997,
4.1109480000000005,
4.195382758051011e-16
],
[
4.1109480000000005,
0,
2.7406320000000006
],
[
1.370316,
1.370316,
1.3703160000000003
],
[
1.3703159999999999,
4.1109480000000005,
1.3703160000000005
],
[
1.370316,
1.370316,
4.1109480000000005
],
[
1.3703159999999999,
4.1109480000000005,
4.1109480000000005
],
[
4.1109480000000005,
1.370316,
1.3703160000000005
],
[
4.1109480000000005,
1.370316,
4.1109480000000005
],
[
4.1109480000000005,
4.1109480000000005,
1.3703160000000005
],
[
4.1109480000000005,
4.1109480000000005,
4.1109480000000005
]
] |
[
[
5.481264,
0,
3.356306206440809e-16
],
[
-3.356306206440809e-16,
5.481264,
3.356306206440809e-16
],
[
0,
0,
5.481264
]
] |
[
11,
11,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.119363
| 0
| 0.029344
| 223
| 223
|
[
"Cu",
"Na",
"O"
] |
mp-1016197
|
mp-1016197
|
MgSiAs2
|
# generated using pymatgen
data_MgSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88161921
_cell_length_b 6.88161921
_cell_length_c 6.88161921
_cell_angle_alpha 128.76038289
_cell_angle_beta 128.76038289
_cell_angle_gamma 75.39643448
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiAs2
_chemical_formula_sum 'Mg2 Si2 As4'
_cell_volume 192.84478936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.75000000 0.50000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Si Si2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.37500000 0.91117600 0.03617600 1
As As5 1 0.66117600 0.62500000 0.53617600 1
As As6 1 0.08882400 0.12500000 0.46382400 1
As As7 1 0.87500000 0.33882400 0.96382400 1
|
# generated using pymatgen
data_MgSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95119000
_cell_length_b 5.95119000
_cell_length_c 10.89006001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiAs2
_chemical_formula_sum 'Mg4 Si4 As8'
_cell_volume 385.68957925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.75000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.50000000 1.0
Si Si7 1 0.50000000 0.00000000 0.75000000 1.0
As As8 1 0.21382400 0.75000000 0.12500000 1.0
As As9 1 0.75000000 0.78617600 0.87500000 1.0
As As10 1 0.25000000 0.21382400 0.87500000 1.0
As As11 1 0.78617600 0.25000000 0.12500000 1.0
As As12 1 0.71382400 0.25000000 0.62500000 1.0
As As13 1 0.25000000 0.28617600 0.37500000 1.0
As As14 1 0.75000000 0.71382400 0.37500000 1.0
As As15 1 0.28617600 0.75000000 0.62500000 1.0
|
[
[
0.416019509000015,
3.916704383544291,
0.8675298748303457
],
[
2.0660421361074555,
2.611136255696194,
-2.5732797300806167
],
[
3.7160647632148947,
1.305568127848097,
0.8675298750084219
],
[
0,
0,
0
],
[
1.5941728988812456,
1.769431261400014,
-0.1164640275386235
],
[
3.393677806620332,
0.6527840639240484,
3.1381636425196215
],
[
-0.2946146024591495,
3.263920319620243,
3.324345577359454
],
[
3.570932441387391,
4.75840937784047,
-2.8759256926629164
]
] |
[
[
5.366087390322335,
0,
-2.57327972990254
],
[
-1.234003118107425,
5.222272511392388,
-2.5732797302586925
],
[
0,
0,
6.88161921
]
] |
[
12,
12,
14,
14,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.310383
| 1.3028
| 0
| 122
| 122
|
[
"Mg",
"Si",
"As"
] |
mp-984702
|
mp-984702
|
CeDyZn2
|
# generated using pymatgen
data_CeDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11078962
_cell_length_b 5.11078962
_cell_length_c 5.11078962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyZn2
_chemical_formula_sum 'Ce1 Dy1 Zn2'
_cell_volume 94.39500532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CeDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22774800
_cell_length_b 7.22774800
_cell_length_c 7.22774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyZn2
_chemical_formula_sum 'Ce4 Dy4 Zn8'
_cell_volume 377.58002050
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9507157628785445,
2.086471125285457,
5.1107896199999985
],
[
0,
0,
0
],
[
4.426073644317817,
3.1297066879281847,
7.666184429999999
],
[
1.4753578814392725,
1.043235562642728,
2.5553948099999992
]
] |
[
[
4.426073644317818,
0,
2.5553948099999997
],
[
1.4753578814392716,
4.172942250570912,
2.5553948099999992
],
[
0,
0,
5.110789619999999
]
] |
[
58,
66,
30,
30
] |
[
1,
1,
1
] | -0.266865
| 0
| 0.026393
| 225
| 225
|
[
"Ce",
"Dy",
"Zn"
] |
mp-1295610
|
mp-1295610
|
Zn2CoWO6
|
# generated using pymatgen
data_Zn2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25764770
_cell_length_b 5.21219932
_cell_length_c 5.52637155
_cell_angle_alpha 90.14608518
_cell_angle_beta 117.46743348
_cell_angle_gamma 119.23360509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CoWO6
_chemical_formula_sum 'Zn2 Co1 W1 O6'
_cell_volume 112.06783924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55460700 0.78240500 0.34706700 1
Zn Zn1 1 0.49656600 0.25948500 0.74958300 1
Co Co2 1 0.98011600 0.49578400 0.47866900 1
W W3 1 0.98816500 0.00280700 0.98799100 1
O O4 1 0.82021100 0.62343400 0.70456900 1
O O5 1 0.10485100 0.36938500 0.20814800 1
O O6 1 0.43973800 0.08622700 0.19473900 1
O O7 1 0.83451700 0.74934600 0.20393500 1
O O8 1 0.09452900 0.22096500 0.71453300 1
O O9 1 0.51156400 0.89807900 0.71328700 1
|
# generated using pymatgen
data_Zn2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21219932
_cell_length_b 5.25764770
_cell_length_c 5.60179189
_cell_angle_alpha 61.08372872
_cell_angle_beta 62.55583768
_cell_angle_gamma 60.76639491
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CoWO6
_chemical_formula_sum 'Zn2 Co1 W1 O6'
_cell_volume 112.06783934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21759500 0.20754000 0.34706700 1.0
Zn Zn1 1 0.74051500 0.74698300 0.74958300 1.0
Co Co2 1 0.50421600 0.50144700 0.47866900 1.0
W W3 1 0.99719300 0.00017400 0.98799100 1.0
O O4 1 0.37656600 0.11564200 0.70456900 1.0
O O5 1 0.63061500 0.89670300 0.20814800 1.0
O O6 1 0.91377300 0.24499900 0.19473900 1.0
O O7 1 0.25065400 0.63058200 0.20393500 1.0
O O8 1 0.77903500 0.37999600 0.71453300 1.0
O O9 1 0.10192100 0.79827700 0.71328700 1.0
|
[
[
-0.012242005760123693,
1.7328648892743748,
2.5253537345731307
],
[
2.5639220043954167,
1.958681664657854,
0.15319856142154034
],
[
2.5768867783570264,
0.07736153342852646,
2.826148197701411
],
[
5.16708994719367,
0.04604575277241064,
0.02441354927807632
],
[
1.499975884706032,
0.6994947059737142,
1.191657969695299
],
[
0.9828769040910224,
3.4827046513283038,
2.196897511548658
],
[
3.320706012688777,
2.179779090813371,
3.079358837891301
],
[
0.8805214624738501,
0.6438351758374995,
3.9947136681188975
],
[
1.729901453544769,
3.5228638621535526,
-0.6285780259835826
],
[
-0.7259433809580693,
1.9003298099826857,
0.39864130460824826
]
] |
[
[
5.212182378266747,
0,
-0.013289360182372726
],
[
-2.5738770711687797,
3.8906423973308395,
-2.4250603901591083
],
[
0,
0,
5.52637155
]
] |
[
30,
30,
27,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.813336
| 2.3737
| 0.056516
| 1
| 1
|
[
"Co",
"O",
"W",
"Zn"
] |
mp-1227085
|
mp-1227085
|
CaYb3(InGe2)2
|
# generated using pymatgen
data_CaYb3(InGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25763565
_cell_length_b 7.25763565
_cell_length_c 4.49861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.20083977
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3(InGe2)2
_chemical_formula_sum 'Ca1 Yb3 In2 Ge4'
_cell_volume 236.95506678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82595900 0.17404100 0.00000000 1
Yb Yb1 1 0.17333000 0.82667000 0.00000000 1
Yb Yb2 1 0.67244800 0.67272800 0.00000000 1
Yb Yb3 1 0.32727200 0.32755200 0.00000000 1
In In4 1 0.49949200 0.99967600 0.50000000 1
In In5 1 0.00032400 0.50050800 0.50000000 1
Ge Ge6 1 0.37575600 0.62424400 0.50000000 1
Ge Ge7 1 0.62267400 0.37732600 0.50000000 1
Ge Ge8 1 0.12530100 0.12255700 0.50000000 1
Ge Ge9 1 0.87744300 0.87469900 0.50000000 1
|
# generated using pymatgen
data_CaYb3(InGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24584200
_cell_length_b 10.28182000
_cell_length_c 4.49861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3(InGe2)2
_chemical_formula_sum 'Ca2 Yb6 In4 Ge8'
_cell_volume 473.91013381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.32595900 0.00000000 1.0
Ca Ca1 1 0.00000000 0.82595900 0.00000000 1.0
Yb Yb2 1 0.50000000 0.67333000 0.00000000 1.0
Yb Yb3 1 0.67258800 0.99986000 0.00000000 1.0
Yb Yb4 1 0.32741200 0.99986000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.17333000 0.00000000 1.0
Yb Yb6 1 0.17258800 0.49986000 0.00000000 1.0
Yb Yb7 1 0.82741200 0.49986000 0.00000000 1.0
In In8 1 0.74958400 0.74990800 0.50000000 1.0
In In9 1 0.25041600 0.74990800 0.50000000 1.0
In In10 1 0.24958400 0.24990800 0.50000000 1.0
In In11 1 0.75041600 0.24990800 0.50000000 1.0
Ge Ge12 1 0.50000000 0.87575600 0.50000000 1.0
Ge Ge13 1 0.50000000 0.12267400 0.50000000 1.0
Ge Ge14 1 0.12392900 0.00137200 0.50000000 1.0
Ge Ge15 1 0.87607100 0.00137200 0.50000000 1.0
Ge Ge16 1 0.00000000 0.37575600 0.50000000 1.0
Ge Ge17 1 0.00000000 0.62267400 0.50000000 1.0
Ge Ge18 1 0.62392900 0.50137200 0.50000000 1.0
Ge Ge19 1 0.37607100 0.50137200 0.50000000 1.0
|
[
[
-3.670555875313708e-16,
5.9944726559025705,
6.015522086349786
],
[
4.49861,
1.2579582587605338,
1.2623755455500922
],
[
4.49861,
2.375206342012795,
4.888708458697411
],
[
-2.988354091719991e-16,
4.880352594397992,
2.392328178914879
],
[
2.249305,
0.0023514595040573603,
3.625139188730432
],
[
2.249305,
3.6251086746946113,
0.01505867473616217
],
[
2.249305,
2.727083387058348,
2.73665946745353
],
[
2.2493049999999997,
4.519113256882577,
4.534982002249223
],
[
2.249304999999999,
6.368122474133848,
0.9317113728645984
],
[
2.249305,
0.9093834176481496,
6.371349286265853
]
] |
[
[
4.49861,
0,
2.7546041685561376e-16
],
[
-4.443992831743111e-16,
7.257591061908122,
0.02544024886396986
],
[
0,
0,
7.25763565
]
] |
[
20,
70,
70,
70,
49,
49,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.574023
| 0
| 0.007311
| 38
| 38
|
[
"Ca",
"Ge",
"In",
"Yb"
] |
mp-755015
|
mp-755015
|
NaLaO2
|
# generated using pymatgen
data_NaLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85862315
_cell_length_b 7.85862315
_cell_length_c 6.44321806
_cell_angle_alpha 76.26872770
_cell_angle_beta 76.26872770
_cell_angle_gamma 127.45693004
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaO2
_chemical_formula_sum 'Na4 La4 O8'
_cell_volume 266.61096344
_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 0.19483900 0.80516100 0.75000000 1
Na Na1 1 0.56934700 0.43065300 0.25000000 1
Na Na2 1 0.43065300 0.56934700 0.75000000 1
Na Na3 1 0.80516100 0.19483900 0.25000000 1
La La4 1 0.05725500 0.94274500 0.25000000 1
La La5 1 0.31799400 0.68200600 0.25000000 1
La La6 1 0.68200600 0.31799400 0.75000000 1
La La7 1 0.94274500 0.05725500 0.75000000 1
O O8 1 0.06993800 0.44338400 0.70312600 1
O O9 1 0.16544900 0.28906300 0.29698600 1
O O10 1 0.71093700 0.83455100 0.20301400 1
O O11 1 0.44338400 0.06993800 0.20312600 1
O O12 1 0.55661600 0.93006200 0.79687400 1
O O13 1 0.28906300 0.16544900 0.79698600 1
O O14 1 0.83455100 0.71093700 0.70301400 1
O O15 1 0.93006200 0.55661600 0.29687400 1
|
# generated using pymatgen
data_NaLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95685800
_cell_length_b 14.09375600
_cell_length_c 6.44321806
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.43030672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaO2
_chemical_formula_sum 'Na8 La8 O16'
_cell_volume 533.22192628
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.30516100 0.25000000 1.0
Na Na1 1 0.00000000 0.43065300 0.75000000 1.0
Na Na2 1 0.50000000 0.06934700 0.25000000 1.0
Na Na3 1 0.00000000 0.19483900 0.75000000 1.0
Na Na4 1 0.00000000 0.80516100 0.25000000 1.0
Na Na5 1 0.50000000 0.93065300 0.75000000 1.0
Na Na6 1 0.00000000 0.56934700 0.25000000 1.0
Na Na7 1 0.50000000 0.69483900 0.75000000 1.0
La La8 1 0.50000000 0.44274500 0.75000000 1.0
La La9 1 0.50000000 0.18200600 0.75000000 1.0
La La10 1 0.00000000 0.31799400 0.25000000 1.0
La La11 1 0.00000000 0.05725500 0.25000000 1.0
La La12 1 0.00000000 0.94274500 0.75000000 1.0
La La13 1 0.00000000 0.68200600 0.75000000 1.0
La La14 1 0.50000000 0.81799400 0.25000000 1.0
La La15 1 0.50000000 0.55725500 0.25000000 1.0
O O16 1 0.25666100 0.18672300 0.29687400 1.0
O O17 1 0.22725600 0.06180700 0.70301400 1.0
O O18 1 0.77274400 0.06180700 0.79698600 1.0
O O19 1 0.75666100 0.31327700 0.79687400 1.0
O O20 1 0.74333900 0.18672300 0.20312600 1.0
O O21 1 0.72725600 0.43819300 0.20301400 1.0
O O22 1 0.27274400 0.43819300 0.29698600 1.0
O O23 1 0.24333900 0.31327700 0.70312600 1.0
O O24 1 0.75666100 0.68672300 0.29687400 1.0
O O25 1 0.72725600 0.56180700 0.70301400 1.0
O O26 1 0.27274400 0.56180700 0.79698600 1.0
O O27 1 0.25666100 0.81327700 0.79687400 1.0
O O28 1 0.24333900 0.68672300 0.20312600 1.0
O O29 1 0.22725600 0.93819300 0.20301400 1.0
O O30 1 0.77274400 0.93819300 0.29698600 1.0
O O31 1 0.74333900 0.81327700 0.70312600 1.0
|
[
[
-2.2078746218468477,
4.364198859355666,
3.4640330030877906
],
[
-0.23486266848613419,
2.3342602676708077,
5.824930224111485
],
[
3.322974403514716,
3.086020718809741,
-1.0455915927429
],
[
5.295986356875429,
1.0560821271248837,
1.3153056282807936
],
[
1.3465346461281218,
5.109942798599605,
4.438106198656087
],
[
0.5413434804485049,
3.6966641544656533,
1.1428966817438224
],
[
2.5467682545800767,
1.723616832014896,
3.6364419496247615
],
[
1.74157708890046,
0.3103381878809442,
0.3412324327124991
],
[
-1.5287787774406612,
5.041197374848073,
1.1462182116106296
],
[
0.7183308687503809,
4.523500917548329,
-1.1441689100053798
],
[
-0.37801979273077385,
1.5668026827950274,
0.3918215371755812
],
[
0.4475127505826523,
3.0170151215708576,
3.5205369480461375
],
[
2.6405989844459308,
2.403265864909692,
1.2588016833224474
],
[
3.4661315277593543,
3.853478303685523,
4.387517094193004
],
[
2.3697808662782003,
0.8967800689322203,
5.923507541373965
],
[
4.616890512469243,
0.3790836116324764,
3.6331204197579545
]
] |
[
[
6.259069006045594,
0,
-1.5294162763190398
],
[
-3.170957271017012,
5.42028098648055,
-1.5498682423123755
],
[
0,
0,
7.85862315
]
] |
[
11,
11,
11,
11,
57,
57,
57,
57,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.016309
| 3.6677
| 0.024312
| 15
| 15
|
[
"La",
"Na",
"O"
] |
mp-1080113
|
mp-1080113
|
ScFeC2
|
# generated using pymatgen
data_ScFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35422200
_cell_length_b 3.35422200
_cell_length_c 7.31498400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScFeC2
_chemical_formula_sum 'Sc2 Fe2 C4'
_cell_volume 82.29946021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.65165200 1
Sc Sc1 1 0.50000000 0.00000000 0.34834800 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
C C4 1 0.00000000 0.50000000 0.15651000 1
C C5 1 0.50000000 0.00000000 0.84349000 1
C C6 1 0.00000000 0.50000000 0.34989900 1
C C7 1 0.50000000 0.00000000 0.65010100 1
|
# generated using pymatgen
data_ScFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35422200
_cell_length_b 3.35422200
_cell_length_c 7.31498400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScFeC2
_chemical_formula_sum 'Sc2 Fe2 C4'
_cell_volume 82.29946021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.65165200 1.0
Sc Sc1 1 0.50000000 0.00000000 0.34834800 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.15651000 1.0
C C5 1 0.50000000 0.00000000 0.84349000 1.0
C C6 1 0.00000000 0.50000000 0.34989900 1.0
C C7 1 0.50000000 0.00000000 0.65010100 1.0
|
[
[
-1.0269343089824083e-16,
1.677111,
4.766823953568
],
[
1.677111,
0,
2.5481600464320002
],
[
0,
0,
0
],
[
1.677111,
1.677111,
2.0538686179648166e-16
],
[
-1.0269343089824083e-16,
1.677111,
1.14486814584
],
[
1.677111,
0,
6.17011585416
],
[
-1.0269343089824083e-16,
1.677111,
2.5595055866160004
],
[
1.677111,
0,
4.755478413384
]
] |
[
[
3.354222,
0,
2.0538686179648166e-16
],
[
-2.0538686179648166e-16,
3.354222,
2.0538686179648166e-16
],
[
0,
0,
7.314984
]
] |
[
21,
21,
26,
26,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.257485
| 0
| 0.0326
| 129
| 129
|
[
"C",
"Fe",
"Sc"
] |
mp-864790
|
mp-864790
|
Nd2BC
|
# generated using pymatgen
data_Nd2BC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87248232
_cell_length_b 6.87248232
_cell_length_c 9.56957275
_cell_angle_alpha 50.67569201
_cell_angle_beta 50.67569201
_cell_angle_gamma 30.89226626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2BC
_chemical_formula_sum 'Nd4 B2 C2'
_cell_volume 174.85440621
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20663700 0.20663700 0.88184900 1
Nd Nd1 1 0.79336300 0.79336300 0.11815100 1
Nd Nd2 1 0.55978300 0.55978300 0.63947200 1
Nd Nd3 1 0.44021700 0.44021700 0.36052800 1
B B4 1 0.92451500 0.92451500 0.60809700 1
B B5 1 0.07548500 0.07548500 0.39190300 1
C C6 1 0.12637800 0.12637800 0.19816600 1
C C7 1 0.87362200 0.87362200 0.80183400 1
|
# generated using pymatgen
data_Nd2BC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.24851401
_cell_length_b 3.66072800
_cell_length_c 9.56957275
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.10610832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2BC
_chemical_formula_sum 'Nd8 B4 C4'
_cell_volume 349.70881289
_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 0.20663700 0.00000000 0.11815100 1.0
Nd Nd1 1 0.79336300 0.00000000 0.88184900 1.0
Nd Nd2 1 0.55978300 0.00000000 0.36052800 1.0
Nd Nd3 1 0.44021700 0.00000000 0.63947200 1.0
Nd Nd4 1 0.70663700 0.50000000 0.11815100 1.0
Nd Nd5 1 0.29336300 0.50000000 0.88184900 1.0
Nd Nd6 1 0.05978300 0.50000000 0.36052800 1.0
Nd Nd7 1 0.94021700 0.50000000 0.63947200 1.0
B B8 1 0.42451500 0.50000000 0.39190300 1.0
B B9 1 0.57548500 0.50000000 0.60809700 1.0
B B10 1 0.92451500 0.00000000 0.39190300 1.0
B B11 1 0.07548500 0.00000000 0.60809700 1.0
C C12 1 0.62637800 0.50000000 0.80183400 1.0
C C13 1 0.37362200 0.50000000 0.19816600 1.0
C C14 1 0.12637800 0.00000000 0.80183400 1.0
C C15 1 0.87362200 0.00000000 0.19816600 1.0
|
[
[
1.9309406880330258,
4.6643243880911,
7.2785439629921
],
[
3.316652256734911,
1.9528930669983684,
1.8138091697361565
],
[
2.3957826498646684,
1.5944979524132683,
5.445378894906262
],
[
2.8518102949032698,
5.022719502676201,
3.646974237821996
],
[
4.203004241428326,
3.592308691496784,
5.765094748248855
],
[
1.0445887033396108,
3.0249087635926846,
3.327258384479402
],
[
1.3814189205195977,
3.633368525805616,
1.9989243726851866
],
[
3.86617402424834,
2.983848929283853,
7.093428760043072
]
] |
[
[
3.548424221451838,
0,
0.899786115951319
],
[
1.6991687233161,
6.61721745508947,
0.7458364703312288
],
[
0,
0,
7.44673054644571
]
] |
[
60,
60,
60,
60,
5,
5,
6,
6
] |
[
1,
1,
1
] | -0.303736
| 0
| 0
| 12
| 12
|
[
"Nd",
"B",
"C"
] |
mp-568745
|
mp-568745
|
Rb2Te
|
# generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12774300
_cell_length_b 8.16357300
_cell_length_c 10.67119000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb8 Te4'
_cell_volume 533.81856774
_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 0.25000000 0.50244800 0.74236100 1
Rb Rb1 1 0.75000000 0.49755200 0.25763900 1
Rb Rb2 1 0.75000000 0.75970800 0.58279300 1
Rb Rb3 1 0.25000000 0.74029200 0.08279300 1
Rb Rb4 1 0.25000000 0.24029200 0.41720700 1
Rb Rb5 1 0.25000000 0.00244800 0.75763900 1
Rb Rb6 1 0.75000000 0.25970800 0.91720700 1
Rb Rb7 1 0.75000000 0.99755200 0.24236100 1
Te Te8 1 0.25000000 0.74673500 0.41547900 1
Te Te9 1 0.75000000 0.75326500 0.91547900 1
Te Te10 1 0.25000000 0.24673500 0.08452100 1
Te Te11 1 0.75000000 0.25326500 0.58452100 1
|
# generated using pymatgen
data_Rb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12774300
_cell_length_b 8.16357300
_cell_length_c 10.67119000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te
_chemical_formula_sum 'Rb8 Te4'
_cell_volume 533.81856774
_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 0.25000000 0.00244800 0.24236100 1.0
Rb Rb1 1 0.75000000 0.99755200 0.75763900 1.0
Rb Rb2 1 0.75000000 0.25970800 0.08279300 1.0
Rb Rb3 1 0.25000000 0.24029200 0.58279300 1.0
Rb Rb4 1 0.25000000 0.74029200 0.91720700 1.0
Rb Rb5 1 0.25000000 0.50244800 0.25763900 1.0
Rb Rb6 1 0.75000000 0.75970800 0.41720700 1.0
Rb Rb7 1 0.75000000 0.49755200 0.74236100 1.0
Te Te8 1 0.25000000 0.24673500 0.91547900 1.0
Te Te9 1 0.75000000 0.25326500 0.41547900 1.0
Te Te10 1 0.25000000 0.74673500 0.58452100 1.0
Te Te11 1 0.75000000 0.75326500 0.08452100 1.0
|
[
[
1.5319357499999997,
4.101770926704,
7.92187527959
],
[
4.59580725,
4.061802073296,
2.7493147204100006
],
[
4.59580725,
6.201931716684,
6.219094833670001
],
[
1.5319357499999995,
6.043427783315999,
0.8834998336700005
],
[
1.5319357499999997,
1.961641283316,
4.4520951663299995
],
[
1.53193575,
0.019984426704,
8.08490972041
],
[
4.59580725,
2.120145216684,
9.78769016633
],
[
4.595807249999999,
8.143588573296,
2.5862802795900004
],
[
1.5319357499999995,
6.096025684155,
4.43365535001
],
[
4.59580725,
6.149333815844999,
9.769250350010001
],
[
1.5319357499999997,
2.014239184155,
0.9019396499900001
],
[
4.59580725,
2.067547315845,
6.23753464999
]
] |
[
[
6.127743,
0,
3.7521604254737996e-16
],
[
-4.998746772027878e-16,
8.163573,
4.998746772027878e-16
],
[
0,
0,
10.67119
]
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.081351
| 1.3719
| 0.056423
| 62
| 62
|
[
"Rb",
"Te"
] |
mp-771782
|
mp-771782
|
Li2Ni(PO3)4
|
# generated using pymatgen
data_Li2Ni(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92806500
_cell_length_b 7.11607013
_cell_length_c 7.58520921
_cell_angle_alpha 109.53441062
_cell_angle_beta 97.98032758
_cell_angle_gamma 110.09588904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ni(PO3)4
_chemical_formula_sum 'Li2 Ni1 P4 O12'
_cell_volume 225.54736832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74119100 0.75882500 0.55584400 1
Li Li1 1 0.25880900 0.24117500 0.44415600 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.36682900 0.80860300 0.21195100 1
P P4 1 0.84047900 0.40263300 0.21570100 1
P P5 1 0.15952100 0.59736700 0.78429900 1
P P6 1 0.63317100 0.19139700 0.78804900 1
O O7 1 0.65116400 0.87734900 0.35929300 1
O O8 1 0.39572000 0.68666600 0.99656200 1
O O9 1 0.74054700 0.01719800 0.79433600 1
O O10 1 0.09415900 0.62220700 0.22994900 1
O O11 1 0.02402800 0.76073200 0.79199600 1
O O12 1 0.31058000 0.54112300 0.63142500 1
O O13 1 0.68942000 0.45887700 0.36857500 1
O O14 1 0.97597200 0.23926800 0.20800400 1
O O15 1 0.90584100 0.37779300 0.77005100 1
O O16 1 0.25945300 0.98280200 0.20566400 1
O O17 1 0.60428000 0.31333400 0.00343800 1
O O18 1 0.34883600 0.12265100 0.64070700 1
|
# generated using pymatgen
data_Li2Ni(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92806500
_cell_length_b 7.11607013
_cell_length_c 7.58520921
_cell_angle_alpha 109.53441062
_cell_angle_beta 97.98032758
_cell_angle_gamma 110.09588904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ni(PO3)4
_chemical_formula_sum 'Li2 Ni1 P4 O12'
_cell_volume 225.54736842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74119100 0.75882500 0.55584400 1.0
Li Li1 1 0.25880900 0.24117500 0.44415600 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.36682900 0.80860300 0.21195100 1.0
P P4 1 0.84047900 0.40263300 0.21570100 1.0
P P5 1 0.15952100 0.59736700 0.78429900 1.0
P P6 1 0.63317100 0.19139700 0.78804900 1.0
O O7 1 0.65116400 0.87734900 0.35929300 1.0
O O8 1 0.39572000 0.68666600 0.99656200 1.0
O O9 1 0.74054700 0.01719800 0.79433600 1.0
O O10 1 0.09415900 0.62220700 0.22994900 1.0
O O11 1 0.02402800 0.76073200 0.79199600 1.0
O O12 1 0.31058000 0.54112300 0.63142500 1.0
O O13 1 0.68942000 0.45887700 0.36857500 1.0
O O14 1 0.97597200 0.23926800 0.20800400 1.0
O O15 1 0.90584100 0.37779300 0.77005100 1.0
O O16 1 0.25945300 0.98280200 0.20566400 1.0
O O17 1 0.60428000 0.31333400 0.00343800 1.0
O O18 1 0.34883600 0.12265100 0.64070700 1.0
|
[
[
1.4906502906410137,
4.623402439173972,
1.9035218001990035
],
[
0.587180852177023,
1.4694416805821933,
2.618087724665099
],
[
0,
0,
0
],
[
-0.47586709684415734,
4.9266920337671944,
-0.5672909592992057
],
[
2.973441001032398,
2.4531801064697842,
0.10306607318103336
],
[
-0.8956098582143613,
3.639664013286381,
4.418543451683069
],
[
2.5536982396621943,
1.166152085988971,
5.088900484163308
],
[
0.7191232345610172,
5.3455506956239525,
0.19221735988702165
],
[
0.006860420543363277,
4.183748900336487,
5.654520508624116
],
[
3.565924039533759,
0.10478473317156654,
5.477617143183114
],
[
-1.2842130162846754,
3.7910102612211243,
0.19929717633792868
],
[
-2.0146938074411653,
4.635021492910347,
4.180914053750528
],
[
-0.0007661436403107961,
3.2969780886148157,
3.2894390301317364
],
[
2.0785972864583475,
2.7958660311413497,
1.2321704947323664
],
[
4.092524950259202,
1.4578226268458183,
0.3406954711135745
],
[
3.3620441591027124,
2.301833858535041,
4.322312348526174
],
[
-1.488092896715722,
5.988059386584599,
-0.9560076183190104
],
[
2.070970722274674,
1.9090952194196784,
-1.1329109837600142
],
[
1.3587079082570193,
0.7472934241322134,
4.329392164977081
]
] |
[
[
4.880340609497731,
0,
-0.6841784705121317
],
[
-2.802509466679694,
6.092844119756165,
-2.379421214623766
],
[
0,
0,
7.58520921
]
] |
[
3,
3,
28,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.482061
| 3.2187
| 0.0722
| 2
| 2
|
[
"Li",
"Ni",
"O",
"P"
] |
mp-865569
|
mp-865569
|
Ti2MnIr
|
# generated using pymatgen
data_Ti2MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30769027
_cell_length_b 4.30769027
_cell_length_c 4.30769027
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnIr
_chemical_formula_sum 'Ti2 Mn1 Ir1'
_cell_volume 56.52211567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09199400
_cell_length_b 6.09199400
_cell_length_c 6.09199400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnIr
_chemical_formula_sum 'Ti8 Mn4 Ir4'
_cell_volume 226.08846292
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.730569205455047,
2.6379107828629746,
6.461535405000001
],
[
1.2435230684850158,
0.8793035942876578,
2.1538451350000005
],
[
0,
0,
0
],
[
2.487046136970031,
1.758607188575317,
4.30769027
]
] |
[
[
3.7305692054550477,
0,
2.1538451350000005
],
[
1.243523068485016,
3.517214377150633,
2.1538451350000005
],
[
0,
0,
4.30769027
]
] |
[
22,
22,
25,
77
] |
[
1,
1,
1
] | -0.702066
| 0
| 0
| 225
| 225
|
[
"Ti",
"Mn",
"Ir"
] |
mp-3074
|
mp-3074
|
KAgO
|
# generated using pymatgen
data_KAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61740849
_cell_length_b 7.61740849
_cell_length_c 7.61740849
_cell_angle_alpha 97.62540294
_cell_angle_beta 97.62540294
_cell_angle_gamma 137.27412877
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgO
_chemical_formula_sum 'K4 Ag4 O4'
_cell_volume 279.28770951
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.17822000 0.67822000 1
K K1 1 0.50000000 0.82178000 0.32178000 1
K K2 1 0.82178000 0.50000000 0.32178000 1
K K3 1 0.17822000 0.50000000 0.67822000 1
Ag Ag4 1 0.14765600 0.14765600 0.29531200 1
Ag Ag5 1 0.14765600 0.85234400 0.00000000 1
Ag Ag6 1 0.85234400 0.85234400 0.70468800 1
Ag Ag7 1 0.85234400 0.14765600 0.00000000 1
O O8 1 0.29422500 0.00000000 0.29422500 1
O O9 1 0.00000000 0.70577500 0.70577500 1
O O10 1 0.00000000 0.29422500 0.29422500 1
O O11 1 0.70577500 0.00000000 0.70577500 1
|
# generated using pymatgen
data_KAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03247200
_cell_length_b 10.03247200
_cell_length_c 5.54965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgO
_chemical_formula_sum 'K8 Ag8 O8'
_cell_volume 558.57541903
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.67822000 0.00000000 0.50000000 1.0
K K1 1 0.32178000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.82178000 0.00000000 1.0
K K3 1 0.50000000 0.17822000 0.00000000 1.0
K K4 1 0.17822000 0.50000000 0.00000000 1.0
K K5 1 0.82178000 0.50000000 0.00000000 1.0
K K6 1 0.00000000 0.32178000 0.50000000 1.0
K K7 1 0.00000000 0.67822000 0.50000000 1.0
Ag Ag8 1 0.14765600 0.14765600 0.00000000 1.0
Ag Ag9 1 0.35234400 0.64765600 0.50000000 1.0
Ag Ag10 1 0.35234400 0.35234400 0.50000000 1.0
Ag Ag11 1 0.14765600 0.85234400 0.00000000 1.0
Ag Ag12 1 0.64765600 0.64765600 0.50000000 1.0
Ag Ag13 1 0.85234400 0.14765600 0.00000000 1.0
Ag Ag14 1 0.85234400 0.85234400 0.00000000 1.0
Ag Ag15 1 0.64765600 0.35234400 0.50000000 1.0
O O16 1 0.50000000 0.79422500 0.50000000 1.0
O O17 1 0.70577500 0.00000000 0.00000000 1.0
O O18 1 0.29422500 0.00000000 0.00000000 1.0
O O19 1 0.50000000 0.20577500 0.50000000 1.0
O O20 1 0.00000000 0.29422500 0.00000000 1.0
O O21 1 0.20577500 0.50000000 0.50000000 1.0
O O22 1 0.79422500 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.70577500 0.00000000 1.0
|
[
[
4.336811210068739,
4.811312336854889,
4.147471918843783
],
[
3.4157085018517894,
2.282716646151936,
6.502331993139914
],
[
1.7526379728094175,
2.2827166461519357,
3.1366734448678044
],
[
5.999881739111111,
4.811312336854889,
7.513130467115892
],
[
5.168346475377411,
2.094951887029711,
9.63900543828786
],
[
4.405209108726742,
8.704313176035324e-18,
3.9726081654928316
],
[
2.5841732365431174,
4.999077095977113,
1.0107984736958353
],
[
0.7631373672580039,
8.704313176035324e-18,
5.666397273032589
],
[
4.40801810443134,
2.087240677525183,
3.9654267801690395
],
[
6.992191341577323,
5.006788305481642,
4.976225254100686
],
[
5.928674846327952,
2.087240677525183,
7.695175606408432
],
[
3.3445016074891885,
5.006788305481642,
6.6843771318146565
]
] |
[
[
5.168346475984747,
0,
2.02159694852542
],
[
2.584173235935782,
7.094028983006823,
1.010798473458277
],
[
0,
0,
7.61740849
]
] |
[
19,
19,
19,
19,
47,
47,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.037702
| 1.6375
| 0
| 139
| 139
|
[
"Ag",
"K",
"O"
] |
mp-19009
|
mp-19009
|
NiO
|
# generated using pymatgen
data_NiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98307704
_cell_length_b 2.98308198
_cell_length_c 5.15994095
_cell_angle_alpha 106.80216283
_cell_angle_beta 73.19772653
_cell_angle_gamma 119.99806323
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiO
_chemical_formula_sum 'Ni2 O2'
_cell_volume 37.48543887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.25000100 0.74999900 0.24999300 1
O O3 1 0.74999900 0.25000100 0.75000700 1
|
# generated using pymatgen
data_NiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21661958
_cell_length_b 4.21661958
_cell_length_c 4.21661958
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiO
_chemical_formula_sum 'Ni4 O4'
_cell_volume 74.97099298
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0767676510530273,
1.271922596471657,
1.7176519791450415
],
[
1.038393169961867,
0.6359740174617935,
3.4388145501491865
],
[
0.25933184285778593,
1.907871175481521,
0.8588303901557129
]
] |
[
[
2.855810289286402,
0,
-0.8623409820148165
],
[
-1.5580852764667488,
2.5438451929433152,
0.00007069259474405429
],
[
0,
0,
5.159915229724974
]
] |
[
28,
28,
8,
8
] |
[
1,
1,
1
] | -1.218085
| 2.4141
| 0
| 225
| 225
|
[
"Ni",
"O"
] |
mp-1102394
|
mp-1102394
|
Nb5B6
|
# generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57300551
_cell_length_b 11.57300551
_cell_length_c 3.32028200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.26659887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5B6
_chemical_formula_sum 'Nb5 B6'
_cell_volume 120.58561301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.61420600 0.38579400 0.00000000 1
Nb Nb2 1 0.38579400 0.61420600 0.00000000 1
Nb Nb3 1 0.80565900 0.19434100 0.50000000 1
Nb Nb4 1 0.19434100 0.80565900 0.50000000 1
B B5 1 0.91842100 0.08157900 0.50000000 1
B B6 1 0.08157900 0.91842100 0.50000000 1
B B7 1 0.72778800 0.27221200 0.00000000 1
B B8 1 0.27221200 0.72778800 0.00000000 1
B B9 1 0.53975700 0.46024300 0.50000000 1
B B10 1 0.46024300 0.53975700 0.50000000 1
|
# generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16796800
_cell_length_b 22.92818800
_cell_length_c 3.32028200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5B6
_chemical_formula_sum 'Nb10 B12'
_cell_volume 241.17122593
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.88579400 0.00000000 1.0
Nb Nb2 1 0.00000000 0.61420600 0.00000000 1.0
Nb Nb3 1 0.50000000 0.69434100 0.50000000 1.0
Nb Nb4 1 0.00000000 0.80565900 0.50000000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.38579400 0.00000000 1.0
Nb Nb7 1 0.50000000 0.11420600 0.00000000 1.0
Nb Nb8 1 0.00000000 0.19434100 0.50000000 1.0
Nb Nb9 1 0.50000000 0.30565900 0.50000000 1.0
B B10 1 0.50000000 0.58157900 0.50000000 1.0
B B11 1 0.00000000 0.91842100 0.50000000 1.0
B B12 1 0.50000000 0.77221200 0.00000000 1.0
B B13 1 0.00000000 0.72778800 0.00000000 1.0
B B14 1 0.50000000 0.96024300 0.50000000 1.0
B B15 1 0.00000000 0.53975700 0.50000000 1.0
B B16 1 0.00000000 0.08157900 0.50000000 1.0
B B17 1 0.50000000 0.41842100 0.50000000 1.0
B B18 1 0.00000000 0.27221200 0.00000000 1.0
B B19 1 0.50000000 0.22778800 0.00000000 1.0
B B20 1 0.00000000 0.46024300 0.50000000 1.0
B B21 1 0.50000000 0.03975700 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.927473514343899,
3.320282,
2.3770959782479455
],
[
1.2106812974682604,
3.320282,
8.76231338273662
],
[
2.528282667529771,
1.660141,
6.725455942542554
],
[
0.6098721442823867,
1.660141,
4.413953418442012
],
[
2.882147280419334,
1.660141,
9.286553268224518
],
[
0.2560075313928244,
1.660141,
1.852856092760049
],
[
2.2839114141791472,
3.320282,
4.956817484124115
],
[
0.8542433976330107,
5.62987675737127e-32,
6.182591876860451
],
[
1.6938410267592952,
1.660141,
0.6861794035180158
],
[
1.4443137850528631,
1.660141,
10.45322995746655
]
] |
[
[
3.1381548118121567,
0,
-0.4335961490154359
],
[
1.271192773681057e-15,
3.320282,
2.0330863617832863e-16
],
[
0,
0,
11.573005510000002
]
] |
[
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.765912
| 0
| 0.00117
| 65
| 65
|
[
"B",
"Nb"
] |
mp-1223966
|
mp-1223966
|
Ho2AlFe3
|
# generated using pymatgen
data_Ho2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18230317
_cell_length_b 5.18230317
_cell_length_c 5.18230298
_cell_angle_alpha 59.93465785
_cell_angle_beta 59.93465785
_cell_angle_gamma 59.93465726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2AlFe3
_chemical_formula_sum 'Ho2 Al1 Fe3'
_cell_volume 98.26736184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37774400 0.37774400 0.37774400 1
Ho Ho1 1 0.62225600 0.62225600 0.62225600 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ho2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17718397
_cell_length_b 5.17718397
_cell_length_c 12.70026330
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2AlFe3
_chemical_formula_sum 'Ho6 Al3 Fe9'
_cell_volume 294.80208649
_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
Ho Ho0 1 0.66666667 0.33333333 0.71107733 1.0
Ho Ho1 1 0.66666667 0.33333333 0.95558933 1.0
Ho Ho2 1 0.33333333 0.66666667 0.04441067 1.0
Ho Ho3 1 0.33333333 0.66666667 0.28892267 1.0
Ho Ho4 1 0.00000000 0.00000000 0.37774400 1.0
Ho Ho5 1 0.00000000 0.00000000 0.62225600 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.66666667 0.33333333 0.33333333 1.0
Al Al8 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe9 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe10 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe11 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe12 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe13 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe14 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe15 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe16 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe17 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.2596763762251535,
1.5970442644440335,
6.445572647466363
],
[
3.722354777744608,
2.630803866681897,
3.9087999301916345
],
[
0,
0,
0
],
[
0.7484914590972349,
2.113924065562965,
3.8841688894144992
],
[
0,
0,
2.59115149
],
[
3.7395070360821157,
4.22784813112593,
6.4702036882434975
]
] |
[
[
4.485048235775292,
0,
2.5860347988289982
],
[
1.4969829181944698,
4.22784813112593,
2.5860347988289982
],
[
0,
0,
5.18230298
]
] |
[
67,
67,
13,
26,
26,
26
] |
[
1,
1,
1
] | -0.194444
| 0
| 0.009983
| 166
| 166
|
[
"Al",
"Fe",
"Ho"
] |
mp-756304
|
mp-756304
|
Li3V(TeO3)4
|
# generated using pymatgen
data_Li3V(TeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51790600
_cell_length_b 6.22886306
_cell_length_c 8.07051917
_cell_angle_alpha 95.29923221
_cell_angle_beta 91.94101846
_cell_angle_gamma 95.98252425
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V(TeO3)4
_chemical_formula_sum 'Li3 V1 Te4 O12'
_cell_volume 274.43108461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46730000 0.98545800 0.77369000 1
Li Li1 1 0.99203400 0.40891200 0.77772800 1
Li Li2 1 0.47716000 0.99298800 0.27489200 1
V V3 1 0.00491600 0.37131400 0.29349700 1
Te Te4 1 0.01226900 0.98131400 0.98970200 1
Te Te5 1 0.49399800 0.49920200 0.50354500 1
Te Te6 1 0.94856600 0.00464300 0.51746100 1
Te Te7 1 0.53730400 0.50518000 0.94929900 1
O O8 1 0.32547800 0.22819600 0.39874700 1
O O9 1 0.11559000 0.05401500 0.77179200 1
O O10 1 0.31530600 0.89246300 0.04741900 1
O O11 1 0.22850400 0.61824500 0.39419200 1
O O12 1 0.82503100 0.67307800 0.87537600 1
O O13 1 0.33855900 0.53444300 0.74535300 1
O O14 1 0.76080600 0.52090500 0.27156500 1
O O15 1 0.11443400 0.33162100 0.09167600 1
O O16 1 0.90805900 0.31088400 0.54532800 1
O O17 1 0.66011300 0.24804400 0.87267200 1
O O18 1 0.85241700 0.08072800 0.27640400 1
O O19 1 0.62215400 0.89916700 0.55926100 1
|
# generated using pymatgen
data_Li3V(TeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51790600
_cell_length_b 6.22886306
_cell_length_c 8.07051917
_cell_angle_alpha 95.29923221
_cell_angle_beta 91.94101846
_cell_angle_gamma 95.98252425
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V(TeO3)4
_chemical_formula_sum 'Li3 V1 Te4 O12'
_cell_volume 274.43108455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46730000 0.98545800 0.77369000 1.0
Li Li1 1 0.99203400 0.40891200 0.77772800 1.0
Li Li2 1 0.47716000 0.99298800 0.27489200 1.0
V V3 1 0.00491600 0.37131400 0.29349700 1.0
Te Te4 1 0.01226900 0.98131400 0.98970200 1.0
Te Te5 1 0.49399800 0.49920200 0.50354500 1.0
Te Te6 1 0.94856600 0.00464300 0.51746100 1.0
Te Te7 1 0.53730400 0.50518000 0.94929900 1.0
O O8 1 0.32547800 0.22819600 0.39874700 1.0
O O9 1 0.11559000 0.05401500 0.77179200 1.0
O O10 1 0.31530600 0.89246300 0.04741900 1.0
O O11 1 0.22850400 0.61824500 0.39419200 1.0
O O12 1 0.82503100 0.67307800 0.87537600 1.0
O O13 1 0.33855900 0.53444300 0.74535300 1.0
O O14 1 0.76080600 0.52090500 0.27156500 1.0
O O15 1 0.11443400 0.33162100 0.09167600 1.0
O O16 1 0.90805900 0.31088400 0.54532800 1.0
O O17 1 0.66011300 0.24804400 0.87267200 1.0
O O18 1 0.85241700 0.08072800 0.27640400 1.0
O O19 1 0.62215400 0.89916700 0.55926100 1.0
|
[
[
1.917694596548291,
6.076379775075321,
5.589828931343991
],
[
5.197217541144987,
2.521370374572635,
5.8560231415291595
],
[
1.9670318124899349,
6.122810104634081,
1.5580954601261023
],
[
-0.22132572719022992,
2.289539361192783,
2.15414463701953
],
[
-0.5889104020446575,
6.050827678701947,
7.420585012466512
],
[
2.390267906729779,
3.0781027060282122,
3.6843624574792555
],
[
5.227988315734302,
0.028628953538024672,
3.996225415167997
],
[
2.6250895166339747,
3.114963331539802,
7.270295946416827
],
[
1.6422467389754645,
1.4070671293480674,
3.02598827820521
],
[
0.6013088110564134,
0.3330589974922254,
6.1760851265479735
],
[
1.1417076594173767,
5.502968288047837,
-0.18964991863978503
],
[
0.84648907407695,
3.812127370259759,
2.7829634097614067
],
[
4.0994930739971345,
4.150230193725299,
6.523335682271991
],
[
1.5094834393844583,
3.2954003479910656,
5.6446559026959555
],
[
3.8471237528234807,
3.2119244115280505,
1.749812957842446
],
[
0.4091950797963631,
2.044790480558535,
0.5277106078548
],
[
4.799705145775292,
1.91692517590249,
4.052522624125771
],
[
3.4743919826200664,
1.5294508187348246,
6.7768492148950195
],
[
4.646845160958534,
0.497772595567016,
2.024969840218371
],
[
2.8294091199918086,
5.544305463261906,
3.8799756402173946
]
] |
[
[
5.514739956823851,
0,
-0.18689524725491402
],
[
-0.6690730455032021,
6.16604642214617,
-0.5752806271308246
],
[
0,
0,
8.07051917
]
] |
[
3,
3,
3,
23,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.826537
| 1.9268
| 0.071384
| 1
| 1
|
[
"Li",
"O",
"Te",
"V"
] |
mp-20339
|
mp-20339
|
Ti2InNi2
|
# generated using pymatgen
data_Ti2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94585500
_cell_length_b 6.94585500
_cell_length_c 6.23899600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InNi2
_chemical_formula_sum 'Ti8 In4 Ni8'
_cell_volume 300.99974861
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.17626200 0.17626200 0.00000000 1
Ti Ti1 1 0.67626200 0.32373800 0.50000000 1
Ti Ti2 1 0.32373800 0.67626200 0.50000000 1
Ti Ti3 1 0.82373800 0.82373800 0.00000000 1
Ti Ti4 1 0.65147800 0.34852200 0.00000000 1
Ti Ti5 1 0.84852200 0.84852200 0.50000000 1
Ti Ti6 1 0.15147800 0.15147800 0.50000000 1
Ti Ti7 1 0.34852200 0.65147800 0.00000000 1
In In8 1 0.50000000 0.00000000 0.25000000 1
In In9 1 0.50000000 0.00000000 0.75000000 1
In In10 1 0.00000000 0.50000000 0.25000000 1
In In11 1 0.00000000 0.50000000 0.75000000 1
Ni Ni12 1 0.37349600 0.37349600 0.27985700 1
Ni Ni13 1 0.87349600 0.12650400 0.77985700 1
Ni Ni14 1 0.12650400 0.87349600 0.77985700 1
Ni Ni15 1 0.62650400 0.62650400 0.27985700 1
Ni Ni16 1 0.12650400 0.87349600 0.22014300 1
Ni Ni17 1 0.87349600 0.12650400 0.22014300 1
Ni Ni18 1 0.37349600 0.37349600 0.72014300 1
Ni Ni19 1 0.62650400 0.62650400 0.72014300 1
|
# generated using pymatgen
data_Ti2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94585500
_cell_length_b 6.94585500
_cell_length_c 6.23899600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InNi2
_chemical_formula_sum 'Ti8 In4 Ni8'
_cell_volume 300.99974861
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.17626200 0.17626200 0.00000000 1.0
Ti Ti1 1 0.32373800 0.67626200 0.50000000 1.0
Ti Ti2 1 0.67626200 0.32373800 0.50000000 1.0
Ti Ti3 1 0.82373800 0.82373800 0.00000000 1.0
Ti Ti4 1 0.34852200 0.65147800 0.00000000 1.0
Ti Ti5 1 0.84852200 0.84852200 0.50000000 1.0
Ti Ti6 1 0.15147800 0.15147800 0.50000000 1.0
Ti Ti7 1 0.65147800 0.34852200 0.00000000 1.0
In In8 1 0.00000000 0.50000000 0.25000000 1.0
In In9 1 0.00000000 0.50000000 0.75000000 1.0
In In10 1 0.50000000 0.00000000 0.25000000 1.0
In In11 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni12 1 0.37349600 0.37349600 0.27985700 1.0
Ni Ni13 1 0.12650400 0.87349600 0.77985700 1.0
Ni Ni14 1 0.87349600 0.12650400 0.77985700 1.0
Ni Ni15 1 0.62650400 0.62650400 0.27985700 1.0
Ni Ni16 1 0.87349600 0.12650400 0.22014300 1.0
Ni Ni17 1 0.12650400 0.87349600 0.22014300 1.0
Ni Ni18 1 0.37349600 0.37349600 0.72014300 1.0
Ni Ni19 1 0.62650400 0.62650400 0.72014300 1.0
|
[
[
-7.496615948932592e-17,
1.22429029401,
1.22429029401
],
[
3.1194979999999997,
4.69721779401,
2.2486372059900006
],
[
3.119498,
2.24863720599,
4.69721779401
],
[
-3.5034479516525597e-16,
5.72156470599,
5.72156470599
],
[
-2.7708073011645774e-16,
4.52507172369,
2.4207832763100003
],
[
3.1194979999999997,
5.89371077631,
5.893710776310001
],
[
3.1194979999999997,
1.05214422369,
1.0521442236900003
],
[
6.238996,
2.42078327631,
4.525071723690001
],
[
1.5597489999999998,
3.4729275,
3.081625583434552e-16
],
[
4.679246999999999,
3.4729275,
4.991767203757837e-16
],
[
1.5597489999999996,
6.945855,
3.4729275000000004
],
[
4.679246999999999,
6.945855,
3.472927500000001
],
[
1.746026703572,
2.59424905908,
2.59424905908
],
[
4.8655247035719995,
6.06717655908,
0.8786784409200007
],
[
4.8655247035719995,
0.87867844092,
6.067176559080001
],
[
1.746026703572,
4.35160594092,
4.35160594092
],
[
1.373471296428,
0.87867844092,
6.06717655908
],
[
1.3734712964279996,
6.06717655908,
0.8786784409200005
],
[
4.492969296427999,
2.59424905908,
2.5942490590800005
],
[
4.492969296428,
4.35160594092,
4.35160594092
]
] |
[
[
6.238996,
0,
3.82028324064657e-16
],
[
-4.2531095465458195e-16,
6.945855,
4.2531095465458195e-16
],
[
0,
0,
6.945855
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
49,
49,
49,
49,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.407045
| 0
| 0
| 136
| 136
|
[
"In",
"Ni",
"Ti"
] |
mp-996996
|
mp-996996
|
CrAuO2
|
# generated using pymatgen
data_CrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07436364
_cell_length_b 12.49046073
_cell_length_c 3.07436282
_cell_angle_alpha 82.93078622
_cell_angle_beta 59.99999430
_cell_angle_gamma 89.99999958
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuO2
_chemical_formula_sum 'Cr2 Au2 O4'
_cell_volume 101.20206612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.25000000 0.75000000 0.50000000 1
Cr Cr1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.05660800 0.16982300 0.88678500 1
O O5 1 0.55660800 0.66982300 0.88678500 1
O O6 1 0.44339200 0.33017700 0.11321500 1
O O7 1 0.94339200 0.83017700 0.11321500 1
|
# generated using pymatgen
data_CrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07436289
_cell_length_b 3.07436289
_cell_length_c 18.54554826
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuO2
_chemical_formula_sum 'Cr3 Au3 O6'
_cell_volume 151.80307457
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr1 1 1.00000000 1.00000000 0.50000000 1.0
Cr Cr2 1 0.66666667 0.33333333 0.83333333 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.66666667 0.33333333 0.33333333 1.0
Au Au5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.66666667 0.33333333 0.22011800 1.0
O O7 1 0.00000000 0.00000000 0.11321533 1.0
O O8 1 0.33333333 0.66666667 0.55345133 1.0
O O9 1 0.66666667 0.33333333 0.44654867 1.0
O O10 1 0.00000000 0.00000000 0.88678467 1.0
O O11 1 0.33333333 0.66666667 0.77988200 1.0
|
[
[
3.4147718709416677,
1.9917323112049654,
9.935382143564784
],
[
1.1382572903138894,
0.6639107704016555,
3.311794047854928
],
[
0,
0,
0
],
[
2.2765145806277785,
1.3278215408033103,
6.623588095709856
],
[
4.2952943374880865,
2.505312438043033,
2.835046746489472
],
[
2.018779756860308,
1.1774908972397233,
8.70191997154558
],
[
2.534249404395249,
1.4781521843668979,
4.545256219874133
],
[
0.2577348237674697,
0.15033064356358755,
10.412129444930242
]
] |
[
[
3.050992884409284,
0,
0.3783572521281536
],
[
1.5020362768462732,
2.6556430816066205,
0.37835761852559546
],
[
0,
0,
12.490461320765965
]
] |
[
24,
24,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.622739
| 1.2953
| 0
| 166
| 166
|
[
"Cr",
"Au",
"O"
] |
mp-1095378
|
mp-1095378
|
AsAuO4
|
# generated using pymatgen
data_AsAuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10762152
_cell_length_b 5.10762152
_cell_length_c 8.05310623
_cell_angle_alpha 85.13211132
_cell_angle_beta 85.13211132
_cell_angle_gamma 71.57080823
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsAuO4
_chemical_formula_sum 'As2 Au2 O8'
_cell_volume 198.21996146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.06246600 0.93753400 0.75000000 1
As As1 1 0.93753400 0.06246600 0.25000000 1
Au Au2 1 0.00000000 0.50000000 0.50000000 1
Au Au3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.25468000 0.79721500 0.92237200 1
O O5 1 0.20278500 0.74532000 0.57762800 1
O O6 1 0.74532000 0.20278500 0.07762800 1
O O7 1 0.79721500 0.25468000 0.42237200 1
O O8 1 0.73166800 0.90983200 0.78472600 1
O O9 1 0.09016800 0.26833200 0.71527400 1
O O10 1 0.26833200 0.09016800 0.21527400 1
O O11 1 0.90983200 0.73166800 0.28472600 1
|
# generated using pymatgen
data_AsAuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28673600
_cell_length_b 5.97337400
_cell_length_c 8.05310623
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.00452261
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsAuO4
_chemical_formula_sum 'As4 Au4 O16'
_cell_volume 396.43992256
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.50000000 0.43753400 0.75000000 1.0
As As1 1 0.50000000 0.56246600 0.25000000 1.0
As As2 1 0.00000000 0.93753400 0.75000000 1.0
As As3 1 0.00000000 0.06246600 0.25000000 1.0
Au Au4 1 0.75000000 0.25000000 0.50000000 1.0
Au Au5 1 0.75000000 0.75000000 0.00000000 1.0
Au Au6 1 0.25000000 0.75000000 0.50000000 1.0
Au Au7 1 0.25000000 0.25000000 0.00000000 1.0
O O8 1 0.47405250 0.27126750 0.92237200 1.0
O O9 1 0.52594750 0.27126750 0.57762800 1.0
O O10 1 0.52594750 0.72873250 0.07762800 1.0
O O11 1 0.47405250 0.72873250 0.42237200 1.0
O O12 1 0.17925000 0.08908200 0.78472600 1.0
O O13 1 0.82075000 0.08908200 0.71527400 1.0
O O14 1 0.82075000 0.91091800 0.21527400 1.0
O O15 1 0.17925000 0.91091800 0.28472600 1.0
O O16 1 0.97405250 0.77126750 0.92237200 1.0
O O17 1 0.02594750 0.77126750 0.57762800 1.0
O O18 1 0.02594750 0.22873250 0.07762800 1.0
O O19 1 0.97405250 0.22873250 0.42237200 1.0
O O20 1 0.67925000 0.58908200 0.78472600 1.0
O O21 1 0.32075000 0.58908200 0.71527400 1.0
O O22 1 0.32075000 0.41091800 0.21527400 1.0
O O23 1 0.67925000 0.41091800 0.28472600 1.0
|
[
[
1.8025967746144902,
4.534418543102338,
2.4467017081206777
],
[
4.870218749333484,
0.3021191644392964,
6.473254823120677
],
[
2.544599193899531,
5.862373115796316e-17,
4.243265690310339
],
[
0.7918085680744557,
2.418268853770817,
8.269818805310338
],
[
2.2123146189843395,
3.6047682841849307,
1.0360790828516577
],
[
2.5586003805996196,
3.8557604085178037,
3.857324333389697
],
[
4.4605009049636335,
1.231769423356704,
7.883877448389697
],
[
4.114215143348354,
0.9807772990238307,
5.0626321978516575
],
[
0.8838179936081763,
1.2977978361400617,
1.8890073070545326
],
[
5.164429152220801,
4.40043677552802,
3.0043961091868225
],
[
5.788997530339797,
3.5387398714015723,
7.030949224186822
],
[
1.508386371727173,
0.43610093201361416,
5.915560422054532
]
] |
[
[
5.089198387799062,
0,
0.43342515062067777
],
[
1.5836171361489113,
4.836537707541634,
0.43342515062067766
],
[
0,
0,
8.05310623
]
] |
[
33,
33,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.166805
| 1.8771
| 0
| 15
| 15
|
[
"As",
"Au",
"O"
] |
mp-867346
|
mp-867346
|
ThCdHg2
|
# generated using pymatgen
data_ThCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22225935
_cell_length_b 5.22225935
_cell_length_c 5.22225935
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCdHg2
_chemical_formula_sum 'Th1 Cd1 Hg2'
_cell_volume 100.70715118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ThCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38539000
_cell_length_b 7.38539000
_cell_length_c 7.38539000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCdHg2
_chemical_formula_sum 'Th4 Cd4 Hg8'
_cell_volume 402.82860455
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.01507284150054,
2.131978451996425,
5.22225935
],
[
4.52260926225081,
3.1979676779946367,
7.833389025000001
],
[
1.5075364207502697,
1.0659892259982118,
2.6111296749999986
]
] |
[
[
4.52260926225081,
0,
2.6111296750000004
],
[
1.50753642075027,
4.263956903992849,
2.6111296750000004
],
[
0,
0,
5.22225935
]
] |
[
90,
48,
80,
80
] |
[
1,
1,
1
] | -0.240521
| 0
| 0
| 225
| 225
|
[
"Th",
"Cd",
"Hg"
] |
mp-1077459
|
mp-1077459
|
YbTe2
|
# generated using pymatgen
data_YbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38188600
_cell_length_b 4.38188600
_cell_length_c 9.48190300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTe2
_chemical_formula_sum 'Yb2 Te4'
_cell_volume 182.06130757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.71260300 1
Yb Yb1 1 0.50000000 0.00000000 0.28739700 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 0.36785400 1
Te Te5 1 0.50000000 0.00000000 0.63214600 1
|
# generated using pymatgen
data_YbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38188600
_cell_length_b 4.38188600
_cell_length_c 9.48190300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTe2
_chemical_formula_sum 'Yb2 Te4'
_cell_volume 182.06130757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.71260300 1.0
Yb Yb1 1 0.50000000 0.00000000 0.28739700 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 0.36785400 1.0
Te Te5 1 0.50000000 0.00000000 0.63214600 1.0
|
[
[
-1.3415656660321496e-16,
2.190943,
6.756832523509001
],
[
2.190943,
0,
2.7250704764910005
],
[
0,
0,
0
],
[
2.190943,
2.190943,
2.683131332064299e-16
],
[
-1.3415656660321496e-16,
2.190943,
3.4879559461620007
],
[
2.190943,
0,
5.993947053838
]
] |
[
[
4.381886,
0,
2.683131332064299e-16
],
[
-2.683131332064299e-16,
4.381886,
2.683131332064299e-16
],
[
0,
0,
9.481903
]
] |
[
70,
70,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.271773
| 0
| 0
| 129
| 129
|
[
"Te",
"Yb"
] |
mp-1213682
|
mp-1213682
|
CsEr(MoO4)2
|
# generated using pymatgen
data_CsEr(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04971176
_cell_length_b 6.04971176
_cell_length_c 8.23393000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999737
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEr(MoO4)2
_chemical_formula_sum 'Cs1 Er1 Mo2 O8'
_cell_volume 260.97997180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.00000000 0.00000000 0.50000000 1
Mo Mo2 1 0.33333300 0.66666700 0.26487300 1
Mo Mo3 1 0.66666700 0.33333300 0.73512700 1
O O4 1 0.16961500 0.83038500 0.33522300 1
O O5 1 0.83038500 0.16961500 0.66477700 1
O O6 1 0.16961500 0.33922900 0.33522300 1
O O7 1 0.83038500 0.66077100 0.66477700 1
O O8 1 0.66077100 0.83038500 0.33522300 1
O O9 1 0.33922900 0.16961500 0.66477700 1
O O10 1 0.33333300 0.66666700 0.05179900 1
O O11 1 0.66666700 0.33333300 0.94820100 1
|
# generated using pymatgen
data_CsEr(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04971176
_cell_length_b 6.04971176
_cell_length_c 8.23393000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEr(MoO4)2
_chemical_formula_sum 'Cs1 Er1 Mo2 O8'
_cell_volume 260.97996492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.26487300 1.0
Mo Mo3 1 0.66666667 0.33333333 0.73512700 1.0
O O4 1 0.16961500 0.83038500 0.33522300 1.0
O O5 1 0.83038500 0.16961500 0.66477700 1.0
O O6 1 0.16961500 0.33923000 0.33522300 1.0
O O7 1 0.83038500 0.66077000 0.66477700 1.0
O O8 1 0.66077000 0.83038500 0.33522300 1.0
O O9 1 0.33923000 0.16961500 0.66477700 1.0
O O10 1 0.33333333 0.66666667 0.05179900 1.0
O O11 1 0.66666667 0.33333333 0.94820100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.116965
],
[
3.024856000245389,
1.7464013334365855,
6.052984259110001
],
[
-9.242659970618797e-16,
3.492802666873171,
2.180945740890002
],
[
3.0248560002453875,
3.461908827284678,
5.4737272836100015
],
[
-7.975441559242858e-16,
1.7772951730250783,
2.760202716390001
],
[
4.510532173901913,
0.888642347308539,
5.473727283610002
],
[
-1.4856761736565265,
4.3505616530012166,
2.760202716390001
],
[
1.5391798265888643,
0.888642347308539,
5.4737272836100015
],
[
1.4856761736565223,
4.350561653001217,
2.760202716390002
],
[
3.024856000245389,
1.7464013334365855,
7.807420659930002
],
[
-9.242659970618797e-16,
3.492802666873171,
0.4265093400700012
]
] |
[
[
6.049712000490778,
0,
1.7137439329174137e-15
],
[
-3.024856000245391,
5.239204000309757,
3.7043800713240504e-16
],
[
0,
0,
8.23393
]
] |
[
55,
68,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.578375
| 4.0284
| 0
| 164
| 164
|
[
"Cs",
"Er",
"Mo",
"O"
] |
mp-755126
|
mp-755126
|
Mn6O11F
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50718500
_cell_length_b 5.39903371
_cell_length_c 7.44730345
_cell_angle_alpha 86.15776352
_cell_angle_beta 89.46280934
_cell_angle_gamma 89.12560333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn6 O11 F1'
_cell_volume 180.79125941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49638900 0.49729100 0.99873900 1
Mn Mn1 1 0.51699900 0.84441800 0.67276900 1
Mn Mn2 1 0.49912600 0.16559700 0.33370200 1
Mn Mn3 1 0.99248300 0.32463500 0.66780500 1
Mn Mn4 1 0.98734600 0.66385500 0.32265600 1
Mn Mn5 1 0.00642600 0.00282500 0.00419000 1
O O6 1 0.80417500 0.37067200 0.43408200 1
O O7 1 0.80823200 0.03558900 0.77220400 1
O O8 1 0.80316500 0.70446500 0.09883400 1
O O9 1 0.69320600 0.20274200 0.10202000 1
O O10 1 0.69513300 0.53716200 0.76756100 1
O O11 1 0.69625400 0.86990600 0.43602600 1
O O12 1 0.30627700 0.13009800 0.56656900 1
O O13 1 0.30658900 0.46584800 0.23228900 1
O O14 1 0.30205600 0.79399200 0.89619500 1
O O15 1 0.19345700 0.96166700 0.23230400 1
O O16 1 0.19457800 0.29468900 0.89831000 1
F F17 1 0.19810800 0.63454800 0.56374400 1
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50718500
_cell_length_b 5.39903371
_cell_length_c 7.44730345
_cell_angle_alpha 86.15776352
_cell_angle_beta 89.46280934
_cell_angle_gamma 89.12560333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn6 O11 F1'
_cell_volume 180.79125949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49638900 0.49729100 0.99873900 1.0
Mn Mn1 1 0.51699900 0.84441800 0.67276900 1.0
Mn Mn2 1 0.49912600 0.16559700 0.33370200 1.0
Mn Mn3 1 0.99248300 0.32463500 0.66780500 1.0
Mn Mn4 1 0.98734600 0.66385500 0.32265600 1.0
Mn Mn5 1 0.00642600 0.00282500 0.00419000 1.0
O O6 1 0.80417500 0.37067200 0.43408200 1.0
O O7 1 0.80823200 0.03558900 0.77220400 1.0
O O8 1 0.80316500 0.70446500 0.09883400 1.0
O O9 1 0.69320600 0.20274200 0.10202000 1.0
O O10 1 0.69513300 0.53716200 0.76756100 1.0
O O11 1 0.69625400 0.86990600 0.43602600 1.0
O O12 1 0.30627700 0.13009800 0.56656900 1.0
O O13 1 0.30658900 0.46584800 0.23228900 1.0
O O14 1 0.30205600 0.79399200 0.89619500 1.0
O O15 1 0.19345700 0.96166700 0.23230400 1.0
O O16 1 0.19457800 0.29468900 0.89831000 1.0
F F17 1 0.19810800 0.63454800 0.56374400 1.0
|
[
[
2.276506453321572,
2.6785680474430023,
7.638801608549319
],
[
2.39681970362429,
4.5483048627176546,
5.3376607753684615
],
[
2.262637087299513,
0.8919582959523074,
2.5661826256336897
],
[
4.498755183170498,
1.7485877244544124,
5.132734880445936
],
[
4.502402361023677,
3.5757349140347894,
2.6848135647925773
],
[
0.029185082727808093,
0.015216351661354181,
0.03249779469502683
],
[
3.653690578391729,
1.9965577001831778,
3.4008268810983826
],
[
3.645502692193669,
0.19169371301802973,
5.797867066529757
],
[
3.6755093391512514,
3.7944733356162383,
1.0248523005514927
],
[
3.140287690165264,
1.0920331216022192,
0.8624163698040346
],
[
3.1753930066496587,
2.893325979156225,
5.939972112174808
],
[
3.2067332818151097,
4.685591365777689,
3.5913599066078623
],
[
1.3906646250801256,
0.700749351659772,
4.279421455173003
],
[
1.4185962323845371,
2.509206013712751,
1.9114197444236132
],
[
1.424090587484718,
4.276694332142276,
6.974255591628552
],
[
0.9478832300949743,
5.179845399334334,
2.0861312174917015
],
[
0.9002419614846764,
1.5872890105248856,
6.80482396249466
],
[
0.9430016780434466,
3.4178780580562735,
4.4363148872381455
]
] |
[
[
4.506986900285959,
0,
0.04225760139621819
],
[
0.07900350675062529,
5.386319172160772,
0.3617861567981363
],
[
0,
0,
7.44730345
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.85348
| 0
| 0.049224
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1521602
|
mp-1521602
|
SrPrEuSbO6
|
# generated using pymatgen
data_SrPrEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91311140
_cell_length_b 6.06726769
_cell_length_c 8.48064679
_cell_angle_alpha 90.08694943
_cell_angle_beta 90.54410223
_cell_angle_gamma 89.94841030
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrEuSbO6
_chemical_formula_sum 'Sr2 Pr2 Eu2 Sb2 O12'
_cell_volume 304.24113989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98780685 0.04698506 0.25147926 1
Sr Sr1 1 0.01219315 0.95301494 0.74852074 1
Pr Pr2 1 0.00000000 0.50000000 -0.00000000 1
Pr Pr3 1 0.50000000 0.00000000 0.50000000 1
Eu Eu4 1 0.51348758 0.54810168 0.24820853 1
Eu Eu5 1 0.48651242 0.45189832 0.75179147 1
Sb Sb6 1 0.50000000 0.00000000 -0.00000000 1
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.22454454 0.18566181 0.94938754 1
O O9 1 0.27614907 0.68426729 0.55455469 1
O O10 1 0.77545546 0.81433819 0.05061246 1
O O11 1 0.72385093 0.31573271 0.44544531 1
O O12 1 0.32324119 0.72006959 0.94478296 1
O O13 1 0.17919837 0.22275090 0.55421559 1
O O14 1 0.67675881 0.27993041 0.05521704 1
O O15 1 0.82080163 0.77724910 0.44578441 1
O O16 1 0.40408613 0.96190007 0.22834695 1
O O17 1 0.10415767 0.46760108 0.27178196 1
O O18 1 0.59591387 0.03809993 0.77165305 1
O O19 1 0.89584233 0.53239892 0.72821804 1
|
# generated using pymatgen
data_SrPrEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91311140
_cell_length_b 6.06726769
_cell_length_c 8.48064679
_cell_angle_alpha 89.91305057
_cell_angle_beta 89.45589777
_cell_angle_gamma 89.94841030
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrEuSbO6
_chemical_formula_sum 'Sr2 Pr2 Eu2 Sb2 O12'
_cell_volume 304.24114005
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01219315 0.95301494 0.25147926 1.0
Sr Sr1 1 0.98780685 0.04698506 0.74852074 1.0
Pr Pr2 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.48651242 0.45189832 0.24820853 1.0
Eu Eu5 1 0.51348758 0.54810168 0.75179147 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.77545546 0.81433819 0.94938754 1.0
O O9 1 0.72385093 0.31573271 0.55455469 1.0
O O10 1 0.22454454 0.18566181 0.05061246 1.0
O O11 1 0.27614907 0.68426729 0.44544531 1.0
O O12 1 0.67675881 0.27993041 0.94478296 1.0
O O13 1 0.82080163 0.77724910 0.55421559 1.0
O O14 1 0.32324119 0.72006959 0.05521704 1.0
O O15 1 0.17919837 0.22275090 0.44578441 1.0
O O16 1 0.59591387 0.03809993 0.22834695 1.0
O O17 1 0.89584233 0.53239892 0.27178196 1.0
O O18 1 0.40408613 0.96190007 0.77165305 1.0
O O19 1 0.10415767 0.46760108 0.72821804 1.0
|
[
[
0.0772194546315645,
5.782187825735667,
2.142166243759364
],
[
5.841001157082289,
0.2850704962961651,
6.40384022960033
],
[
5.9155326940690856,
3.033629161015916,
8.541402772447519
],
[
2.9564223882121587,
0,
4.2683995357676725
],
[
2.8791017521984914,
2.741783842732204,
2.1364484649893885
],
[
3.0391188595153618,
3.3254744792996282,
6.409558008370304
],
[
2.9564223882121587,
0,
8.508722930767673
],
[
5.9155326940690856,
3.033629161015916,
4.301079377447519
],
[
4.589525513990135,
4.940800160225839,
8.102461925811278
],
[
4.281715517404863,
1.9156319122851633,
4.7465354107689866
],
[
1.3286950977237182,
1.126458161805993,
0.4435445475484136
],
[
1.63650509430899,
4.151626409746669,
3.7994710625907056
],
[
4.00307465438433,
1.6984101096622826,
8.052949559969067
],
[
4.857450993566605,
4.715771070266752,
4.753352993295199
],
[
1.9151459573295233,
4.368848212369549,
0.4930569133906244
],
[
1.0607696181472495,
1.3514872517650802,
3.792653480064494
],
[
3.523751032376522,
0.2311621173613296,
1.9703425532878371
],
[
5.299838730342537,
3.230201778010759,
2.3600924081666363
],
[
2.394469579337331,
5.836096204670502,
6.575663920071855
],
[
0.6183818813713159,
2.8370565440210727,
6.185914065193056
]
] |
[
[
5.9128447764243175,
0,
0.056152281535345634
],
[
0.005375835289535361,
6.067258322031832,
0.009207401824346791
],
[
0,
0,
8.48064679
]
] |
[
38,
38,
59,
59,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.994251
| 0
| 0.004485
| 2
| 2
|
[
"Eu",
"O",
"Pr",
"Sb",
"Sr"
] |
mp-1208875
|
mp-1208875
|
Sr2ErBiO6
|
# generated using pymatgen
data_Sr2ErBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92615669
_cell_length_b 6.04942000
_cell_length_c 8.45034904
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07142957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErBiO6
_chemical_formula_sum 'Sr4 Er2 Bi2 O12'
_cell_volume 302.94317894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01118300 0.45637000 0.25065000 1
Sr Sr1 1 0.98881700 0.54363000 0.74935000 1
Sr Sr2 1 0.48881700 0.95637000 0.24935000 1
Sr Sr3 1 0.51118300 0.04363000 0.75065000 1
Er Er4 1 0.00000000 0.00000000 0.50000000 1
Er Er5 1 0.50000000 0.50000000 0.00000000 1
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.91031500 0.03074600 0.24465200 1
O O9 1 0.08968500 0.96925400 0.75534800 1
O O10 1 0.58968500 0.53074600 0.25534800 1
O O11 1 0.41031500 0.46925400 0.74465200 1
O O12 1 0.20080100 0.71283700 0.04923800 1
O O13 1 0.79919900 0.28716300 0.95076200 1
O O14 1 0.29919900 0.21283700 0.45076200 1
O O15 1 0.70080100 0.78716300 0.54923800 1
O O16 1 0.28853900 0.20288600 0.04640900 1
O O17 1 0.71146100 0.79711400 0.95359100 1
O O18 1 0.21146100 0.70288600 0.45359100 1
O O19 1 0.78853900 0.29711400 0.54640900 1
|
# generated using pymatgen
data_Sr2ErBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92615669
_cell_length_b 6.04942000
_cell_length_c 10.31517664
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.99375878
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErBiO6
_chemical_formula_sum 'Sr4 Er2 Bi2 O12'
_cell_volume 302.94317889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23946700 0.45637000 0.25065000 1.0
Sr Sr1 1 0.76053300 0.54363000 0.74935000 1.0
Sr Sr2 1 0.76053300 0.95637000 0.24935000 1.0
Sr Sr3 1 0.23946700 0.04363000 0.75065000 1.0
Er Er4 1 0.50000000 0.00000000 0.50000000 1.0
Er Er5 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.33433700 0.03074600 0.24465200 1.0
O O9 1 0.66566300 0.96925400 0.75534800 1.0
O O10 1 0.66566300 0.53074600 0.25534800 1.0
O O11 1 0.33433700 0.46925400 0.74465200 1.0
O O12 1 0.84843700 0.71283700 0.04923800 1.0
O O13 1 0.15156300 0.28716300 0.95076200 1.0
O O14 1 0.15156300 0.21283700 0.45076200 1.0
O O15 1 0.84843700 0.78716300 0.54923800 1.0
O O16 1 0.75787000 0.20288600 0.04640900 1.0
O O17 1 0.24213000 0.79711400 0.95359100 1.0
O O18 1 0.24213000 0.70288600 0.45359100 1.0
O O19 1 0.75787000 0.29711400 0.54640900 1.0
|
[
[
0.0662721587636792,
2.7607738054,
2.1179973665801226
],
[
5.859879925979176,
3.2886461945999996,
6.324963647319765
],
[
2.8968038836077485,
5.7854838054,
2.1034831403698218
],
[
3.029348201135108,
0.2639361946,
6.339477873530067
],
[
0,
0,
4.22517452
],
[
2.963076042371428,
3.02471,
-0.0036940130500560074
],
[
0,
0,
0
],
[
2.963076042371428,
3.02471,
4.221480506949945
],
[
5.394665135022693,
0.18599546731999997,
2.0606693623547563
],
[
0.5314869497201627,
5.863424532679999,
6.382291651545133
],
[
3.4945629920915913,
3.21070546732,
2.1534231184950756
],
[
2.431589092651265,
2.8387145326799996,
6.289537895404813
],
[
1.1899772647684501,
4.31225040454,
0.4145947630025916
],
[
4.736174819974406,
1.73716959546,
8.028366250897298
],
[
1.7730987776029778,
1.2875404045399998,
3.806885743947353
],
[
4.153053307139879,
4.761879595459999,
4.636075269952536
],
[
1.709925996379619,
1.22734262612,
0.3900405149344598
],
[
4.216226088363237,
4.82207737388,
8.05292049896543
],
[
1.253150045991809,
4.252052626119999,
3.831439992015485
],
[
4.673002038751047,
1.7973673738799998,
4.611521021884404
]
] |
[
[
5.926152084742856,
0,
-0.007388026100112385
],
[
-3.7042014198489906e-16,
6.04942,
3.7042014198489906e-16
],
[
0,
0,
8.45034904
]
] |
[
38,
38,
38,
38,
68,
68,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.872404
| 1.9513
| 0
| 14
| 14
|
[
"Bi",
"Er",
"O",
"Sr"
] |
mp-867220
|
mp-867220
|
LiTm2Ir
|
# generated using pymatgen
data_LiTm2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85180469
_cell_length_b 4.85180469
_cell_length_c 4.85180469
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Ir
_chemical_formula_sum 'Li1 Tm2 Ir1'
_cell_volume 80.75974391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiTm2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86148799
_cell_length_b 6.86148799
_cell_length_c 6.86148799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Ir
_chemical_formula_sum 'Li4 Tm8 Ir4'
_cell_volume 323.03897486
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm8 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm9 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm10 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.201786115740483,
2.9711114555355795,
7.277707034999999
],
[
1.4005953719134943,
0.9903704851785263,
2.425902345
],
[
2.8011907438269885,
1.9807409703570535,
4.85180469
]
] |
[
[
4.201786115740483,
0,
2.4259023449999995
],
[
1.4005953719134934,
3.9614819407141053,
2.425902345
],
[
0,
0,
4.851804689999999
]
] |
[
3,
69,
69,
77
] |
[
1,
1,
1
] | -0.642045
| 0
| 0
| 225
| 225
|
[
"Ir",
"Li",
"Tm"
] |
mp-1185354
|
mp-1185354
|
LiGd2Os
|
# generated using pymatgen
data_LiGd2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93575524
_cell_length_b 4.93575524
_cell_length_c 4.93575524
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd2Os
_chemical_formula_sum 'Li1 Gd2 Os1'
_cell_volume 85.02484478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Gd Gd1 1 0.25000000 0.25000000 0.25000000 1
Gd Gd2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiGd2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98021200
_cell_length_b 6.98021200
_cell_length_c 6.98021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd2Os
_chemical_formula_sum 'Li4 Gd8 Os4'
_cell_volume 340.09937926
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd4 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd5 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd6 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd7 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd8 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd9 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd10 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd11 1 0.25000000 0.75000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.849659616468105,
2.0150136388780533,
4.935755239999999
],
[
4.274489424702158,
3.022520458317081,
7.403632859999998
],
[
1.4248298082340525,
1.0075068194390266,
2.4678776199999994
],
[
0,
0,
0
]
] |
[
[
4.274489424702159,
0,
2.4678776199999994
],
[
1.424829808234052,
4.030027277756108,
2.4678776199999994
],
[
0,
0,
4.93575524
]
] |
[
3,
64,
64,
76
] |
[
1,
1,
1
] | -0.1881
| 0
| 0
| 225
| 225
|
[
"Gd",
"Li",
"Os"
] |
mp-15844
|
mp-15844
|
TaPO5
|
# generated using pymatgen
data_TaPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51524500
_cell_length_b 6.51524500
_cell_length_c 4.04985900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPO5
_chemical_formula_sum 'Ta2 P2 O10'
_cell_volume 171.91010528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.00000000 0.23580800 1
Ta Ta1 1 0.00000000 0.50000000 0.76419200 1
P P2 1 0.00000000 0.00000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.19455600 0.00000000 0.28431600 1
O O5 1 0.50000000 0.30544400 0.28431600 1
O O6 1 0.00000000 0.50000000 0.21514400 1
O O7 1 0.50000000 0.00000000 0.78485600 1
O O8 1 0.50000000 0.69455600 0.28431600 1
O O9 1 0.80544400 0.00000000 0.28431600 1
O O10 1 0.69455600 0.50000000 0.71568400 1
O O11 1 0.00000000 0.80544400 0.71568400 1
O O12 1 0.00000000 0.19455600 0.71568400 1
O O13 1 0.30544400 0.50000000 0.71568400 1
|
# generated using pymatgen
data_TaPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51524500
_cell_length_b 6.51524500
_cell_length_c 4.04985900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPO5
_chemical_formula_sum 'Ta2 P2 O10'
_cell_volume 171.91010528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.23580800 1.0
Ta Ta1 1 0.50000000 0.00000000 0.76419200 1.0
P P2 1 0.00000000 0.00000000 0.50000000 1.0
P P3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.19455600 0.28431600 1.0
O O5 1 0.30544400 0.50000000 0.28431600 1.0
O O6 1 0.50000000 0.00000000 0.21514400 1.0
O O7 1 0.00000000 0.50000000 0.78485600 1.0
O O8 1 0.69455600 0.50000000 0.28431600 1.0
O O9 1 0.00000000 0.80544400 0.28431600 1.0
O O10 1 0.50000000 0.69455600 0.71568400 1.0
O O11 1 0.80544400 0.00000000 0.71568400 1.0
O O12 1 0.19455600 0.00000000 0.71568400 1.0
O O13 1 0.50000000 0.30544400 0.71568400 1.0
|
[
[
0.9549891510719997,
3.2576225,
2.579480687268086e-16
],
[
3.0948698489279995,
2.2136156818470074e-32,
3.2576225
],
[
2.0249295,
0,
1.2399117153370251e-16
],
[
2.0249295,
3.2576225,
3.2576225000000005
],
[
1.151439711444,
1.26758000622,
1.4812223771557759e-16
],
[
1.1514397114439998,
3.2576225,
1.9900424937800005
],
[
0.8713028646959999,
2.2136156818470074e-32,
3.2576225
],
[
3.178556135304,
3.2576225,
3.941022782232812e-16
],
[
1.1514397114439998,
3.2576225,
4.52520250622
],
[
1.1514397114439998,
5.247664993780001,
3.9183215473306703e-16
],
[
2.898419288555999,
4.525202506219999,
3.2576225000000005
],
[
2.8984192885559996,
9.553072141213984e-32,
5.247664993780002
],
[
2.8984192885559996,
9.607173133037798e-33,
1.2675800062200002
],
[
2.8984192885559996,
1.9900424937800003,
3.2576225000000005
]
] |
[
[
4.049859,
0,
2.4798234306740503e-16
],
[
-3.989436967455399e-16,
6.515245,
3.989436967455399e-16
],
[
0,
0,
6.515245
]
] |
[
73,
73,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.06076
| 3.8655
| 0.048616
| 129
| 129
|
[
"O",
"P",
"Ta"
] |
mp-1079478
|
mp-1079478
|
PrAgSb2
|
# generated using pymatgen
data_PrAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42560100
_cell_length_b 4.42560100
_cell_length_c 10.78882500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgSb2
_chemical_formula_sum 'Pr2 Ag2 Sb4'
_cell_volume 211.30932455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.76236300 1
Pr Pr1 1 0.50000000 0.00000000 0.23763700 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.32527200 1
Sb Sb7 1 0.50000000 0.00000000 0.67472800 1
|
# generated using pymatgen
data_PrAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42560100
_cell_length_b 4.42560100
_cell_length_c 10.78882500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgSb2
_chemical_formula_sum 'Pr2 Ag2 Sb4'
_cell_volume 211.30932455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.76236300 1.0
Pr Pr1 1 0.50000000 0.00000000 0.23763700 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.32527200 1.0
Sb Sb7 1 0.50000000 0.00000000 0.67472800 1.0
|
[
[
-1.3549495247383314e-16,
2.2128005,
8.225000993475
],
[
2.2128005,
0,
2.563824006525
],
[
0,
0,
5.3944125
],
[
2.2128005,
2.2128005,
5.3944125
],
[
0,
0,
0
],
[
2.2128005,
2.2128005,
2.709899049476663e-16
],
[
-1.3549495247383314e-16,
2.2128005,
3.5093026854
],
[
2.2128005,
0,
7.279522314599999
]
] |
[
[
4.425601,
0,
2.709899049476663e-16
],
[
-2.709899049476663e-16,
4.425601,
2.709899049476663e-16
],
[
0,
0,
10.788825
]
] |
[
59,
59,
47,
47,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.78479
| 0
| 0
| 129
| 129
|
[
"Ag",
"Pr",
"Sb"
] |
mp-1228200
|
mp-1228200
|
Ba2Y2FeCo2CuO10
|
# generated using pymatgen
data_Ba2Y2FeCo2CuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63678960
_cell_length_b 8.63678960
_cell_length_c 8.63678960
_cell_angle_alpha 142.65082781
_cell_angle_beta 142.65082781
_cell_angle_gamma 53.84964520
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Y2FeCo2CuO10
_chemical_formula_sum 'Ba2 Y2 Fe1 Co2 Cu1 O10'
_cell_volume 235.56509682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00302100 0.50302100 0.50000000 1
Ba Ba1 1 0.50302100 0.00302100 0.50000000 1
Y Y2 1 0.25038400 0.75038400 0.50000000 1
Y Y3 1 0.75038400 0.25038400 0.50000000 1
Fe Fe4 1 0.37336100 0.37336100 0.00000000 1
Co Co5 1 0.13251300 0.13251300 0.00000000 1
Co Co6 1 0.63558300 0.63558300 0.00000000 1
Cu Cu7 1 0.86443000 0.86443000 0.00000000 1
O O8 1 0.49630400 0.49630400 0.00000000 1
O O9 1 0.00058400 0.00058400 0.00000000 1
O O10 1 0.58797900 0.58797900 0.49334100 1
O O11 1 0.09463700 0.09463700 0.50665900 1
O O12 1 0.58797900 0.09463700 0.00000000 1
O O13 1 0.09463700 0.58797900 0.00000000 1
O O14 1 0.40741800 0.40741800 0.50224500 1
O O15 1 0.90517300 0.90517300 0.49775500 1
O O16 1 0.40741800 0.90517300 0.00000000 1
O O17 1 0.90517300 0.40741800 0.00000000 1
|
# generated using pymatgen
data_Ba2Y2FeCo2CuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53087600
_cell_length_b 5.53087600
_cell_length_c 15.40114800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Y2FeCo2CuO10
_chemical_formula_sum 'Ba4 Y4 Fe2 Co4 Cu2 O20'
_cell_volume 471.13019368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00302100 1.0
Ba Ba1 1 0.50000000 0.00000000 0.00302100 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50302100 1.0
Ba Ba3 1 0.00000000 0.50000000 0.50302100 1.0
Y Y4 1 0.00000000 0.50000000 0.25038400 1.0
Y Y5 1 0.50000000 0.00000000 0.25038400 1.0
Y Y6 1 0.50000000 0.00000000 0.75038400 1.0
Y Y7 1 0.00000000 0.50000000 0.75038400 1.0
Fe Fe8 1 0.00000000 0.00000000 0.37336100 1.0
Fe Fe9 1 0.50000000 0.50000000 0.87336100 1.0
Co Co10 1 0.00000000 0.00000000 0.13251300 1.0
Co Co11 1 0.50000000 0.50000000 0.13558300 1.0
Co Co12 1 0.50000000 0.50000000 0.63251300 1.0
Co Co13 1 0.00000000 0.00000000 0.63558300 1.0
Cu Cu14 1 0.50000000 0.50000000 0.36443000 1.0
Cu Cu15 1 0.00000000 0.00000000 0.86443000 1.0
O O16 1 0.00000000 0.00000000 0.49630400 1.0
O O17 1 0.00000000 0.00000000 0.00058400 1.0
O O18 1 0.75332950 0.24667050 0.34130850 1.0
O O19 1 0.24667050 0.75332950 0.34130850 1.0
O O20 1 0.75332950 0.75332950 0.34130850 1.0
O O21 1 0.24667050 0.24667050 0.34130850 1.0
O O22 1 0.74887750 0.25112250 0.15629550 1.0
O O23 1 0.25112250 0.74887750 0.15629550 1.0
O O24 1 0.74887750 0.74887750 0.15629550 1.0
O O25 1 0.25112250 0.25112250 0.15629550 1.0
O O26 1 0.50000000 0.50000000 0.99630400 1.0
O O27 1 0.50000000 0.50000000 0.50058400 1.0
O O28 1 0.25332950 0.74667050 0.84130850 1.0
O O29 1 0.74667050 0.25332950 0.84130850 1.0
O O30 1 0.25332950 0.25332950 0.84130850 1.0
O O31 1 0.74667050 0.74667050 0.84130850 1.0
O O32 1 0.24887750 0.75112250 0.65629550 1.0
O O33 1 0.75112250 0.24887750 0.65629550 1.0
O O34 1 0.24887750 0.24887750 0.65629550 1.0
O O35 1 0.75112250 0.75112250 0.65629550 1.0
|
[
[
-0.2852576575177909,
2.618419579033425,
-0.8439899637813776
],
[
2.633865169760992,
0.015725477759894965,
-0.8439899637296212
],
[
0.8627865760656173,
3.9060400209800723,
2.55272099502421
],
[
3.7819094033444003,
1.3033459197065431,
2.5527209950759655
],
[
1.7328175317041548,
1.9434889446911725,
5.126875888029384
],
[
0.615010270431868,
0.6897816068841183,
1.8196268612694892
],
[
2.949824339588553,
3.308456249939467,
0.09083636399029302
],
[
4.011933380645066,
4.499693723927753,
3.233291431198332
],
[
2.3034121728163863,
2.5834549864769154,
6.815090517575579
],
[
0.002710420848763599,
0.003039946710287482,
0.008019304422821776
],
[
3.024180636137047,
0.49262752871264925,
4.686741033581469
],
[
0.1439300455403728,
3.0606537445572153,
4.686727301844745
],
[
2.728887911361597,
3.060658949945417,
3.8130517452018755
],
[
0.43922277031582324,
0.49262232332444583,
5.560416590224338
],
[
1.5929457947614982,
4.711776855464129,
0.3752539031044226
],
[
4.498961760545799,
2.120768850705318,
0.37525390315594676
],
[
1.8908805502766577,
2.120768850705318,
1.2567515137473184
],
[
4.20102700503064,
4.711776855464128,
-0.5062437074869477
]
] |
[
[
5.239688622453097,
0,
-1.7709467721898755
],
[
-0.598557032104468,
5.205388202547059,
-1.7709467722933874
],
[
0,
0,
8.6367896
]
] |
[
56,
56,
39,
39,
26,
27,
27,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.412691
| 0
| 0.051479
| 107
| 107
|
[
"Ba",
"Co",
"Cu",
"Fe",
"O",
"Y"
] |
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