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-1245605
|
mp-1245605
|
SnCN2
|
# generated using pymatgen
data_SnCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93940900
_cell_length_b 3.93954065
_cell_length_c 10.09327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99890293
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnCN2
_chemical_formula_sum 'Sn2 C2 N4'
_cell_volume 135.65756763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 0.00000000 0.50000000 1
C C2 1 0.66668100 0.33336300 0.25000000 1
C C3 1 0.33331900 0.66663700 0.75000000 1
N N4 1 0.66668100 0.33336200 0.12714700 1
N N5 1 0.33331900 0.66663800 0.87285300 1
N N6 1 0.33331900 0.66663800 0.62714700 1
N N7 1 0.66668100 0.33336200 0.37285300 1
|
# generated using pymatgen
data_SnCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93947482
_cell_length_b 3.93947482
_cell_length_c 10.09327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnCN2
_chemical_formula_sum 'Sn2 C2 N4'
_cell_volume 135.65606795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.50000000 1.0
C C2 1 0.66666667 0.33333333 0.25000000 1.0
C C3 1 0.33333333 0.66666667 0.75000000 1.0
N N4 1 0.66666667 0.33333333 0.12714700 1.0
N N5 1 0.33333333 0.66666667 0.87285300 1.0
N N6 1 0.33333333 0.66666667 0.62714700 1.0
N N7 1 0.66666667 0.33333333 0.37285300 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.0466355
],
[
-0.00008776521129264672,
2.2744442771495046,
7.56995325
],
[
1.9697261932229455,
1.137222138574752,
2.523317750000001
],
[
-0.00008776521129264672,
2.2744442771495046,
8.809941872163
],
[
1.9697261932229455,
1.137222138574752,
1.283329127837001
],
[
1.9697261932229455,
1.137222138574752,
3.7633063721630005
],
[
-0.00008776521129264672,
2.2744442771495046,
6.3299646278370005
]
] |
[
[
3.9395401516571833,
0,
1.1159808984029896e-15
],
[
-1.9699017236455305,
3.411666415724256,
2.4122729235666917e-16
],
[
0,
0,
10.093271
]
] |
[
50,
50,
6,
6,
7,
7,
7,
7
] |
[
1,
1,
1
] | 0.045141
| 0.0668
| 0.045141
| 194
| 194
|
[
"C",
"N",
"Sn"
] |
mp-1220690
|
mp-1220690
|
NaYZrS4
|
# generated using pymatgen
data_NaYZrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86892400
_cell_length_b 6.59721700
_cell_length_c 7.04159024
_cell_angle_alpha 72.26329719
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYZrS4
_chemical_formula_sum 'Na1 Y1 Zr1 S4'
_cell_volume 171.18725943
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.50000000 0.77650200 0.22068000 1
S S4 1 0.00000000 0.24336900 0.22013500 1
S S5 1 0.50000000 0.22349800 0.77932000 1
S S6 1 0.00000000 0.75663100 0.77986500 1
|
# generated using pymatgen
data_NaYZrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59721700
_cell_length_b 3.86892400
_cell_length_c 7.04159024
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.73670281
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYZrS4
_chemical_formula_sum 'Na1 Y1 Zr1 S4'
_cell_volume 171.18725941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Y Y1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.22349800 0.50000000 0.22068000 1.0
S S4 1 0.75663100 0.00000000 0.22013500 1.0
S S5 1 0.77650200 0.50000000 0.77932000 1.0
S S6 1 0.24336900 0.00000000 0.77986500 1.0
|
[
[
-1.9238063403501674e-16,
3.1418141813453424,
2.5158962762502686
],
[
1.9344619999999997,
3.1418141813453424,
-1.0048988437497308
],
[
0,
0,
0
],
[
1.934462,
1.4043783718046425,
1.1047523706024454
],
[
-2.9112230302109757e-16,
4.754388011691016,
0.029425233391994404
],
[
1.9344619999999997,
4.879249990886042,
3.9270401818980925
],
[
-9.363896504893593e-17,
1.529240350999669,
5.002367319108544
]
] |
[
[
3.868924,
0,
2.369032696372187e-16
],
[
-3.8476126807003354e-16,
6.283628362690685,
-2.009797687499462
],
[
0,
0,
7.04159024
]
] |
[
11,
39,
40,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.952274
| 1.0798
| 0.038803
| 10
| 10
|
[
"Na",
"S",
"Y",
"Zr"
] |
mp-1206838
|
mp-1206838
|
Tm2GaCo2
|
# generated using pymatgen
data_Tm2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99734800
_cell_length_b 5.40815600
_cell_length_c 5.30752051
_cell_angle_alpha 120.62922976
_cell_angle_beta 112.12162644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2GaCo2
_chemical_formula_sum 'Tm2 Ga1 Co2'
_cell_volume 88.77467339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79421700 0.29421700 0.58843400 1
Tm Tm1 1 0.20578300 0.70578300 0.41156600 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.28283600 0.00000000 1
Co Co4 1 0.50000000 0.71716400 0.00000000 1
|
# generated using pymatgen
data_Tm2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99734800
_cell_length_b 5.40815600
_cell_length_c 8.21292600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2GaCo2
_chemical_formula_sum 'Tm4 Ga2 Co4'
_cell_volume 177.54934680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.79421700 1.0
Tm Tm1 1 0.00000000 0.50000000 0.20578300 1.0
Tm Tm2 1 0.50000000 0.00000000 0.29421700 1.0
Tm Tm3 1 0.50000000 0.00000000 0.70578300 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.50000000 0.28283600 0.00000000 1.0
Co Co7 1 0.50000000 0.71716400 0.00000000 1.0
Co Co8 1 0.00000000 0.78283600 0.50000000 1.0
Co Co9 1 0.00000000 0.21716400 0.50000000 1.0
|
[
[
1.0915686132901676,
1.3289264995773407,
2.6222193309529374
],
[
3.73156406144551,
3.1878978157319064,
6.742769026054626
],
[
0,
0,
0
],
[
2.168333271619431,
1.2775205220448063,
5.280856966047663
],
[
2.6547994031162463,
3.239303793264441,
4.084131390959901
]
] |
[
[
3.703089455102555,
0,
1.5052971535920276
],
[
1.120043219633123,
4.516824315309248,
2.5521706934727906
],
[
0,
0,
5.307520509942745
]
] |
[
69,
69,
31,
27,
27
] |
[
1,
1,
1
] | -0.455465
| 0
| 0
| 71
| 71
|
[
"Co",
"Ga",
"Tm"
] |
mp-1215860
|
mp-1215860
|
Yb(LuSe2)2
|
# generated using pymatgen
data_Yb(LuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05771100
_cell_length_b 6.90512000
_cell_length_c 7.16314538
_cell_angle_alpha 72.06536683
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(LuSe2)2
_chemical_formula_sum 'Yb1 Lu2 Se4'
_cell_volume 190.95151557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Lu Lu2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.50000000 0.75820500 0.23891700 1
Se Se4 1 0.00000000 0.25752800 0.23014300 1
Se Se5 1 0.50000000 0.24179500 0.76108300 1
Se Se6 1 0.00000000 0.74247200 0.76985700 1
|
# generated using pymatgen
data_Yb(LuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90512000
_cell_length_b 4.05771100
_cell_length_c 7.16314538
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.93463317
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(LuSe2)2
_chemical_formula_sum 'Yb1 Lu2 Se4'
_cell_volume 190.95151565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.00000000 1.0
Se Se3 1 0.24179500 0.50000000 0.23891700 1.0
Se Se4 1 0.74247200 0.00000000 0.23014300 1.0
Se Se5 1 0.75820500 0.50000000 0.76108300 1.0
Se Se6 1 0.25752800 0.00000000 0.76985700 1.0
|
[
[
4.057711,
3.2847947387630905,
2.518419795165809
],
[
0,
0,
0
],
[
2.0288555,
3.2847947387630905,
-1.0631528948341913
],
[
2.0288555,
1.588493887718443,
1.1972670963405931
],
[
-2.9867520358174413e-16,
4.8777362385578185,
0.06982525492267584
],
[
2.0288554999999997,
4.9810955898077385,
3.8395724939910236
],
[
4.057711,
1.6918532389683623,
4.967014335408941
]
] |
[
[
4.057711,
0,
2.484631394007503e-16
],
[
-4.022713362682285e-16,
6.569589477526181,
-2.1263057896683835
],
[
0,
0,
7.16314538
]
] |
[
70,
71,
71,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.181961
| 1.142
| 0.004465
| 10
| 10
|
[
"Lu",
"Se",
"Yb"
] |
mp-1049
|
mp-1049
|
SrAs
|
# generated using pymatgen
data_SrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36331813
_cell_length_b 8.36331813
_cell_length_c 6.22438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000104
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAs
_chemical_formula_sum 'Sr6 As6'
_cell_volume 377.03711154
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.64752700 0.50000000 1
Sr Sr1 1 0.35247300 0.35247300 0.50000000 1
Sr Sr2 1 0.64752700 0.00000000 0.50000000 1
Sr Sr3 1 0.00000000 0.31320700 0.00000000 1
Sr Sr4 1 0.68679300 0.68679300 0.00000000 1
Sr Sr5 1 0.31320700 0.00000000 0.00000000 1
As As6 1 0.66666700 0.33333300 0.20914500 1
As As7 1 0.66666700 0.33333300 0.79085500 1
As As8 1 0.33333300 0.66666700 0.79085500 1
As As9 1 0.33333300 0.66666700 0.20914500 1
As As10 1 0.00000000 0.00000000 0.70391600 1
As As11 1 0.00000000 0.00000000 0.29608400 1
|
# generated using pymatgen
data_SrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36331813
_cell_length_b 8.36331813
_cell_length_c 6.22438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAs
_chemical_formula_sum 'Sr6 As6'
_cell_volume 377.03711535
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.64752700 0.50000000 1.0
Sr Sr1 1 0.35247300 0.35247300 0.50000000 1.0
Sr Sr2 1 0.64752700 0.00000000 0.50000000 1.0
Sr Sr3 1 0.00000000 0.31320700 0.00000000 1.0
Sr Sr4 1 0.68679300 0.68679300 0.00000000 1.0
Sr Sr5 1 0.31320700 0.00000000 0.00000000 1.0
As As6 1 0.66666667 0.33333333 0.20914500 1.0
As As7 1 0.66666667 0.33333333 0.79085500 1.0
As As8 1 0.33333333 0.66666667 0.79085500 1.0
As As9 1 0.33333333 0.66666667 0.20914500 1.0
As As10 1 0.00000000 0.00000000 0.70391600 1.0
As As11 1 0.00000000 0.00000000 0.29608400 1.0
|
[
[
3.112191,
2.565001045675479e-16,
5.41547429876451
],
[
3.112191000000002,
4.689938267122497,
-2.707737064253196
],
[
3.112191000000001,
2.5529076174853986,
1.4739219619566546
],
[
7.807347181136839e-32,
2.0244374259379062e-16,
2.61944978154291
],
[
6.224382000000001,
2.268510030980385,
-1.3097248495947666
],
[
6.224382000000002,
4.974335853627512,
2.871934264519825
],
[
4.922583626610001,
2.414281961535966,
4.1816591088226565
],
[
1.3017983733900012,
2.414281961535966,
4.1816591088226565
],
[
1.301798373390002,
4.828563923071932,
8.764531161436377e-8
],
[
4.922583626610002,
4.828563923071932,
8.764531161436377e-8
],
[
1.8429399200879995,
0,
1.1284752370783238e-16
],
[
4.381442079912,
0,
2.6828595094068765e-16
]
] |
[
[
6.224382,
0,
3.8113347464852007e-16
],
[
2.7729733044961667e-15,
7.242845884607897,
-4.181658933532033
],
[
0,
0,
8.36331813
]
] |
[
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.075699
| 0.0181
| 0
| 189
| 189
|
[
"As",
"Sr"
] |
mp-976707
|
mp-976707
|
H4CN2O
|
# generated using pymatgen
data_H4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20575900
_cell_length_b 6.20575900
_cell_length_c 4.59601900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4CN2O
_chemical_formula_sum 'H8 C2 N4 O2'
_cell_volume 176.99933186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.26940700 0.76940700 0.53168300 1
H H1 1 0.73059300 0.23059300 0.53168300 1
H H2 1 0.36885300 0.86885300 0.19607000 1
H H3 1 0.63114700 0.13114700 0.19607000 1
H H4 1 0.23059300 0.26940700 0.46831700 1
H H5 1 0.76940700 0.73059300 0.46831700 1
H H6 1 0.13114700 0.36885300 0.80393000 1
H H7 1 0.86885300 0.63114700 0.80393000 1
C C8 1 0.00000000 0.50000000 0.42571400 1
C C9 1 0.50000000 0.00000000 0.57428600 1
N N10 1 0.36804700 0.86804700 0.41813700 1
N N11 1 0.63195300 0.13195300 0.41813700 1
N N12 1 0.13195300 0.36804700 0.58186300 1
N N13 1 0.86804700 0.63195300 0.58186300 1
O O14 1 0.00000000 0.50000000 0.15128000 1
O O15 1 0.50000000 0.00000000 0.84872000 1
|
# generated using pymatgen
data_H4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20575900
_cell_length_b 6.20575900
_cell_length_c 4.59601900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4CN2O
_chemical_formula_sum 'H8 C2 N4 O2'
_cell_volume 176.99933186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.76940700 0.26940700 0.53168300 1.0
H H1 1 0.23059300 0.73059300 0.53168300 1.0
H H2 1 0.86885300 0.36885300 0.19607000 1.0
H H3 1 0.13114700 0.63114700 0.19607000 1.0
H H4 1 0.26940700 0.23059300 0.46831700 1.0
H H5 1 0.73059300 0.76940700 0.46831700 1.0
H H6 1 0.36885300 0.13114700 0.80393000 1.0
H H7 1 0.63114700 0.86885300 0.80393000 1.0
C C8 1 0.50000000 0.00000000 0.42571400 1.0
C C9 1 0.00000000 0.50000000 0.57428600 1.0
N N10 1 0.86804700 0.36804700 0.41813700 1.0
N N11 1 0.13195300 0.63195300 0.41813700 1.0
N N12 1 0.36804700 0.13195300 0.58186300 1.0
N N13 1 0.63195300 0.86804700 0.58186300 1.0
O O14 1 0.50000000 0.00000000 0.15128000 1.0
O O15 1 0.00000000 0.50000000 0.84872000 1.0
|
[
[
2.443625169977,
1.6718749149129999,
4.774754414913
],
[
2.4436251699769995,
4.533884085087,
1.4310045850870003
],
[
0.9011414453299998,
2.2890128244269996,
5.391892324426999
],
[
0.9011414453299997,
3.916746175573,
0.8138666755730003
],
[
2.152393830023,
1.4310045850870001,
1.671874914913
],
[
2.1523938300229997,
4.774754414913,
4.533884085087
],
[
3.69487755467,
0.8138666755730001,
2.2890128244269996
],
[
3.6948775546699992,
5.3918923244269985,
3.9167461755730004
],
[
1.9565896325659995,
6.205759,
3.1028795000000002
],
[
2.639429367434,
3.1028795,
3.5161500871092554e-16
],
[
1.9217655966029996,
2.2840109826729997,
5.3868904826729995
],
[
1.9217655966029996,
3.921748017327,
0.8188685173270002
],
[
2.674253403397,
0.8188685173269998,
2.2840109826729997
],
[
2.6742534033969996,
5.386890482672999,
3.9217480173270003
],
[
0.6952857543199996,
6.205759,
3.1028795000000002
],
[
3.90073324568,
3.1028795,
4.288475965732309e-16
]
] |
[
[
4.596019,
0,
2.8142499785852095e-16
],
[
-3.7999314478149397e-16,
6.205759,
3.7999314478149397e-16
],
[
0,
0,
6.205759
]
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
7,
7,
7,
8,
8
] |
[
1,
1,
1
] | -0.686722
| 5.0454
| 0.023399
| 113
| 113
|
[
"C",
"H",
"N",
"O"
] |
mp-1206927
|
mp-1206927
|
Hf2Se
|
# generated using pymatgen
data_Hf2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44984936
_cell_length_b 3.44984936
_cell_length_c 12.27101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Se
_chemical_formula_sum 'Hf4 Se2'
_cell_volume 126.47691355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09381200 1
Hf Hf1 1 0.66666700 0.33333300 0.90618800 1
Hf Hf2 1 0.66666700 0.33333300 0.59381200 1
Hf Hf3 1 0.33333300 0.66666700 0.40618800 1
Se Se4 1 0.00000000 0.00000000 0.25000000 1
Se Se5 1 0.00000000 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Hf2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44984936
_cell_length_b 3.44984936
_cell_length_c 12.27101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Se
_chemical_formula_sum 'Hf4 Se2'
_cell_volume 126.47689792
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.09381200 1.0
Hf Hf1 1 0.66666667 0.33333333 0.90618800 1.0
Hf Hf2 1 0.66666667 0.33333333 0.59381200 1.0
Hf Hf3 1 0.33333333 0.66666667 0.40618800 1.0
Se Se4 1 0.00000000 0.00000000 0.25000000 1.0
Se Se5 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
1.724925000166942,
0.9958856667136646,
11.119842009880001
],
[
-6.022987664105308e-16,
1.9917713334273288,
1.1511679901200005
],
[
-6.022987664105308e-16,
1.9917713334273288,
4.984337009880001
],
[
1.724925000166942,
0.9958856667136646,
7.286672990120001
],
[
0,
0,
9.2032575
],
[
0,
0,
3.0677525000000014
]
] |
[
[
3.4498500003338854,
0,
9.772629683971262e-16
],
[
-1.7249250001669438,
2.9876570001409934,
2.1124234881322725e-16
],
[
0,
0,
12.27101
]
] |
[
72,
72,
72,
72,
34,
34
] |
[
1,
1,
1
] | -0.966063
| 0
| 0
| 194
| 194
|
[
"Hf",
"Se"
] |
mp-8314
|
mp-8314
|
Cs2NaAsO4
|
# generated using pymatgen
data_Cs2NaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27763900
_cell_length_b 6.17929500
_cell_length_c 8.41885796
_cell_angle_alpha 87.49983260
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAsO4
_chemical_formula_sum 'Cs4 Na2 As2 O8'
_cell_volume 326.26827335
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.16091900 0.81438100 1
Cs Cs1 1 0.75000000 0.83908100 0.18561900 1
Cs Cs2 1 0.25000000 0.70448000 0.50936000 1
Cs Cs3 1 0.75000000 0.29552000 0.49064000 1
Na Na4 1 0.75000000 0.36149300 0.97608700 1
Na Na5 1 0.25000000 0.63850700 0.02391300 1
As As6 1 0.25000000 0.21245600 0.23999100 1
As As7 1 0.75000000 0.78754400 0.76000900 1
O O8 1 0.97164800 0.64840300 0.83388200 1
O O9 1 0.47164800 0.35159700 0.16611800 1
O O10 1 0.02835200 0.35159700 0.16611800 1
O O11 1 0.52835200 0.64840300 0.83388200 1
O O12 1 0.75000000 0.04986800 0.82553200 1
O O13 1 0.75000000 0.79291600 0.55450100 1
O O14 1 0.25000000 0.95013200 0.17446800 1
O O15 1 0.25000000 0.20708400 0.44549900 1
|
# generated using pymatgen
data_Cs2NaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17929500
_cell_length_b 6.27763900
_cell_length_c 8.41885796
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.50016740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAsO4
_chemical_formula_sum 'Cs4 Na2 As2 O8'
_cell_volume 326.26827334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16091900 0.75000000 0.18561900 1.0
Cs Cs1 1 0.83908100 0.25000000 0.81438100 1.0
Cs Cs2 1 0.70448000 0.75000000 0.49064000 1.0
Cs Cs3 1 0.29552000 0.25000000 0.50936000 1.0
Na Na4 1 0.36149300 0.25000000 0.02391300 1.0
Na Na5 1 0.63850700 0.75000000 0.97608700 1.0
As As6 1 0.21245600 0.75000000 0.76000900 1.0
As As7 1 0.78754400 0.25000000 0.23999100 1.0
O O8 1 0.64840300 0.02835200 0.16611800 1.0
O O9 1 0.35159700 0.52835200 0.83388200 1.0
O O10 1 0.35159700 0.97164800 0.83388200 1.0
O O11 1 0.64840300 0.47164800 0.16611800 1.0
O O12 1 0.04986800 0.25000000 0.17446800 1.0
O O13 1 0.79291600 0.25000000 0.44549900 1.0
O O14 1 0.95013200 0.75000000 0.82553200 1.0
O O15 1 0.20708400 0.75000000 0.55450100 1.0
|
[
[
0.993419429304844,
1.56940975,
1.5193234587020596
],
[
5.179993463547112,
4.70822925,
6.629979402302917
],
[
4.3490459147563465,
1.56940975,
3.9407322933543854
],
[
1.8243669780956098,
4.70822925,
4.208570567650591
],
[
2.2316455468757317,
4.70822925,
0.10387786899647261
],
[
3.941767345976224,
1.56940975,
8.045424992008504
],
[
1.3115786095637554,
1.56940975,
6.341139221209553
],
[
4.861834283288202,
4.70822925,
1.8081636397954226
],
[
4.002859439963887,
6.099655379072,
1.2237435117456097
],
[
2.1705534528880692,
2.9608358790720004,
6.925559349259367
],
[
2.1705534528880692,
0.177983620928,
6.925559349259367
],
[
4.002859439963887,
3.3168031209280002,
1.2237435117456095
],
[
0.3078557541407411,
4.70822925,
1.4553791368885962
],
[
4.894997857348602,
4.70822925,
3.5368582514473017
],
[
5.865557138711215,
1.56940975,
6.693923724116379
],
[
1.2784150355033546,
1.56940975,
4.6124446095576745
]
] |
[
[
6.173412892851957,
0,
-0.2695550989950243
],
[
-3.8439452537762953e-16,
6.277639,
3.8439452537762953e-16
],
[
0,
0,
8.41885796
]
] |
[
55,
55,
55,
55,
11,
11,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.033368
| 3.5424
| 0
| 11
| 11
|
[
"As",
"Cs",
"Na",
"O"
] |
mp-1223789
|
mp-1223789
|
HoAgSn2
|
# generated using pymatgen
data_HoAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64043800
_cell_length_b 4.64043800
_cell_length_c 4.41029200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgSn2
_chemical_formula_sum 'Ho1 Ag1 Sn2'
_cell_volume 94.96974974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_HoAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64043800
_cell_length_b 4.64043800
_cell_length_c 4.41029200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgSn2
_chemical_formula_sum 'Ho1 Ag1 Sn2'
_cell_volume 94.96974974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.4207243858354363e-16,
2.320219,
2.320219
],
[
2.2051459999999996,
5.832652284894516e-33,
2.320219
],
[
2.2051459999999996,
2.320219,
2.770986881111731e-16
]
] |
[
[
4.410292,
0,
2.7005249905525896e-16
],
[
-2.8414487716708727e-16,
4.640438,
2.8414487716708727e-16
],
[
0,
0,
4.640438
]
] |
[
67,
47,
50,
50
] |
[
1,
1,
1
] | -0.42958
| 0
| 0.009781
| 123
| 123
|
[
"Ag",
"Ho",
"Sn"
] |
mp-865744
|
mp-865744
|
YbCdPd2
|
# generated using pymatgen
data_YbCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74793071
_cell_length_b 4.74793071
_cell_length_c 4.74793071
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdPd2
_chemical_formula_sum 'Yb1 Cd1 Pd2'
_cell_volume 75.68296164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71458800
_cell_length_b 6.71458800
_cell_length_c 6.71458800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdPd2
_chemical_formula_sum 'Yb4 Cd4 Pd8'
_cell_volume 302.73184699
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 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
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.741219073512191,
1.9383345955983755,
4.74793071
],
[
4.111828610268287,
2.9075018933975634,
7.121896065000001
],
[
1.3706095367560953,
0.9691672977991869,
2.373965355
]
] |
[
[
4.111828610268287,
0,
2.3739653550000006
],
[
1.3706095367560958,
3.876669191196751,
2.3739653550000006
],
[
0,
0,
4.74793071
]
] |
[
70,
48,
46,
46
] |
[
1,
1,
1
] | -0.692036
| 0
| 0
| 225
| 225
|
[
"Cd",
"Pd",
"Yb"
] |
mp-1176626
|
mp-1176626
|
LiMnF4
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25928500
_cell_length_b 6.56826885
_cell_length_c 6.59766871
_cell_angle_alpha 75.25361607
_cell_angle_beta 90.00000000
_cell_angle_gamma 71.08094707
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 168.16621997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09566700 0.80866600 0.22039600 1
Li Li1 1 0.90433300 0.19133400 0.77960400 1
Mn Mn2 1 0.20168800 0.59662300 0.80375000 1
Mn Mn3 1 0.79831200 0.40337700 0.19625000 1
F F4 1 0.06464000 0.87072100 0.86673500 1
F F5 1 0.13890400 0.72219300 0.51939900 1
F F6 1 0.73404700 0.53190700 0.88093000 1
F F7 1 0.65311000 0.69378000 0.22139200 1
F F8 1 0.34689000 0.30622000 0.77860800 1
F F9 1 0.26595300 0.46809300 0.11907000 1
F F10 1 0.86109600 0.27780700 0.48060100 1
F F11 1 0.93536000 0.12927900 0.13326500 1
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42687030
_cell_length_b 4.25928500
_cell_length_c 6.59766871
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.60935682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li4 Mn4 F16'
_cell_volume 336.33244002
_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 0.40433300 0.50000000 0.77960400 1.0
Li Li1 1 0.09566700 0.00000000 0.22039600 1.0
Li Li2 1 0.90433300 0.00000000 0.77960400 1.0
Li Li3 1 0.59566700 0.50000000 0.22039600 1.0
Mn Mn4 1 0.29831150 0.50000000 0.19625000 1.0
Mn Mn5 1 0.20168850 0.00000000 0.80375000 1.0
Mn Mn6 1 0.79831150 0.00000000 0.19625000 1.0
Mn Mn7 1 0.70168850 0.50000000 0.80375000 1.0
F F8 1 0.43536050 0.50000000 0.13326500 1.0
F F9 1 0.36109650 0.50000000 0.48060100 1.0
F F10 1 0.26595350 0.00000000 0.11907000 1.0
F F11 1 0.34689000 0.00000000 0.77860800 1.0
F F12 1 0.15311000 0.50000000 0.22139200 1.0
F F13 1 0.23404650 0.50000000 0.88093000 1.0
F F14 1 0.13890350 0.00000000 0.51939900 1.0
F F15 1 0.06463950 0.00000000 0.86673500 1.0
F F16 1 0.93536050 0.00000000 0.13326500 1.0
F F17 1 0.86109650 0.00000000 0.48060100 1.0
F F18 1 0.76595350 0.50000000 0.11907000 1.0
F F19 1 0.84689000 0.50000000 0.77860800 1.0
F F20 1 0.65311000 0.00000000 0.22139200 1.0
F F21 1 0.73404650 0.00000000 0.88093000 1.0
F F22 1 0.63890350 0.50000000 0.51939900 1.0
F F23 1 0.56463950 0.50000000 0.86673500 1.0
|
[
[
9.542709501086996e-8,
1.1449953105073887,
1.1342097863267564
],
[
2.12964290331905,
4.839279886307546,
3.7915657594556795
],
[
0.000002330825223546621,
2.413918976065618,
4.628472976759911
],
[
2.1296406679209214,
3.5703562207493174,
0.2973025690225247
],
[
-0.0000020651650968120066,
0.773641113169038,
5.502289712984967
],
[
-0.0000019910873297231052,
1.6624735396015673,
2.9623589060335016
],
[
2.129640603817079,
2.801197329702693,
5.029482809782207
],
[
2.1296426527260444,
1.8325047507686696,
0.9487039462976178
],
[
3.4602010012766117e-7,
4.151770446046266,
3.9770715994848183
],
[
0.0000023949290660192542,
3.1830778671122415,
-0.10370726399977147
],
[
2.129644989833474,
4.321801657213368,
1.9634166397489354
],
[
2.129645063911242,
5.210634083645896,
-0.5765141672025303
]
] |
[
[
4.259285,
0,
2.6080598709531675e-16
],
[
-2.1296420012538557,
5.984275196814934,
-1.671893164217563
],
[
0,
0,
6.59766871
]
] |
[
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.885193
| 2.3937
| 0.050415
| 12
| 12
|
[
"F",
"Li",
"Mn"
] |
mp-1217535
|
mp-1217535
|
TbGaNi
|
# generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18890400
_cell_length_b 5.29746329
_cell_length_c 5.75387178
_cell_angle_alpha 92.82219759
_cell_angle_beta 111.34652086
_cell_angle_gamma 66.71101937
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaNi
_chemical_formula_sum 'Tb2 Ga2 Ni2'
_cell_volume 108.56168664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74468700 0.69789800 0.18727300 1
Tb Tb1 1 0.25531300 0.30210200 0.81272700 1
Ga Ga2 1 0.57768600 0.24654300 0.40191500 1
Ga Ga3 1 0.42231400 0.75345700 0.59808500 1
Ni Ni4 1 0.04510500 0.11141500 0.20162400 1
Ni Ni5 1 0.95489500 0.88858500 0.79837600 1
|
# generated using pymatgen
data_TbGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73167779
_cell_length_b 4.18890400
_cell_length_c 6.82823509
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.73689521
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaNi
_chemical_formula_sum 'Tb4 Ga4 Ni4'
_cell_volume 217.12337312
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.55741500 0.00000000 0.81272700 1.0
Tb Tb1 1 0.44258500 0.00000000 0.18727300 1.0
Tb Tb2 1 0.05741500 0.50000000 0.81272700 1.0
Tb Tb3 1 0.94258500 0.50000000 0.18727300 1.0
Ga Ga4 1 0.67577150 0.50000000 0.59808500 1.0
Ga Ga5 1 0.32422850 0.50000000 0.40191500 1.0
Ga Ga6 1 0.17577150 0.00000000 0.59808500 1.0
Ga Ga7 1 0.82422850 0.00000000 0.40191500 1.0
Ni Ni8 1 0.84348100 0.00000000 0.79837600 1.0
Ni Ni9 1 0.15651900 0.00000000 0.20162400 1.0
Ni Ni10 1 0.34348100 0.50000000 0.79837600 1.0
Ni Ni11 1 0.65651900 0.50000000 0.20162400 1.0
|
[
[
3.3993981582022834,
3.3749985326301295,
2.8096017997586498
],
[
2.2568732978564348,
1.4609496039602168,
5.733023378848253
],
[
1.1183951340834744,
1.1922691614393939,
2.8922023423056205
],
[
4.537876321975244,
3.643678975150953,
5.650422836301283
],
[
3.4863701006439656,
0.5387971616382135,
2.5870756157355306
],
[
2.169901355414752,
4.297150974952133,
5.955549562871373
]
] |
[
[
3.90152884626138,
0,
1.5247915867443471
],
[
1.7547426097973382,
4.835948136590346,
1.2639625399779868
],
[
0,
0,
5.75387105188457
]
] |
[
65,
65,
31,
31,
28,
28
] |
[
1,
1,
1
] | -0.59476
| 0
| 0.036978
| 12
| 12
|
[
"Ga",
"Ni",
"Tb"
] |
mp-1185389
|
mp-1185389
|
LiNd2Rh
|
# generated using pymatgen
data_LiNd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11994241
_cell_length_b 5.11994241
_cell_length_c 5.11994241
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2Rh
_chemical_formula_sum 'Li1 Nd2 Rh1'
_cell_volume 94.90306333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiNd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24069199
_cell_length_b 7.24069199
_cell_length_c 7.24069199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2Rh
_chemical_formula_sum 'Li4 Nd8 Rh4'
_cell_volume 379.61225252
_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
Nd Nd4 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd8 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd9 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd10 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd11 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.956000128648881,
2.090207736155931,
5.11994241
],
[
4.434000192973321,
3.135311604233897,
7.679913615
],
[
1.4780000643244402,
1.0451038680779647,
2.559971204999999
],
[
0,
0,
0
]
] |
[
[
4.434000192973322,
0,
2.5599712050000005
],
[
1.4780000643244398,
4.1804154723118625,
2.5599712050000005
],
[
0,
0,
5.119942409999999
]
] |
[
3,
60,
60,
45
] |
[
1,
1,
1
] | -0.341832
| 0
| 0.060474
| 225
| 225
|
[
"Li",
"Nd",
"Rh"
] |
mp-1105390
|
mp-1105390
|
Mn7PbO12
|
# generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54679196
_cell_length_b 6.54679196
_cell_length_c 6.54679180
_cell_angle_alpha 109.49143036
_cell_angle_beta 109.49143036
_cell_angle_gamma 109.49143689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7PbO12
_chemical_formula_sum 'Mn7 Pb1 O12'
_cell_volume 215.84316477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.50000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.19221900 0.86775400 0.69001600 1
O O9 1 0.69001600 0.19221900 0.86775400 1
O O10 1 0.86775400 0.69001600 0.19221900 1
O O11 1 0.80778100 0.13224600 0.30998400 1
O O12 1 0.30998400 0.80778100 0.13224600 1
O O13 1 0.13224600 0.30998400 0.80778100 1
O O14 1 0.18150000 0.48861000 0.31666500 1
O O15 1 0.31666500 0.18150000 0.48861000 1
O O16 1 0.48861000 0.31666500 0.18150000 1
O O17 1 0.81850000 0.51139000 0.68333500 1
O O18 1 0.68333500 0.81850000 0.51139000 1
O O19 1 0.51139000 0.68333500 0.81850000 1
|
# generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69219972
_cell_length_b 10.69219972
_cell_length_c 6.54025687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7PbO12
_chemical_formula_sum 'Mn21 Pb3 O36'
_cell_volume 647.52950521
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn1 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn2 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn3 1 0.66666667 0.83333333 0.83333333 1.0
Mn Mn4 1 0.83333333 0.16666667 0.16666667 1.0
Mn Mn5 1 0.16666667 0.33333333 0.83333333 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn10 1 0.33333333 0.16666667 0.16666667 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.83333333 0.66666667 0.16666667 1.0
Mn Mn13 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn14 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn15 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn16 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn17 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn18 1 0.16666667 0.83333333 0.83333333 1.0
Mn Mn19 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn20 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb21 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb22 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb23 1 0.33333333 0.66666667 0.66666667 1.0
O O24 1 0.60888933 0.89331367 0.58332967 1.0
O O25 1 0.77335300 0.04890900 0.91666300 1.0
O O26 1 0.61775767 0.05777733 0.24999633 1.0
O O27 1 0.05777733 0.44001967 0.75000367 1.0
O O28 1 0.89331367 0.28442433 0.41667033 1.0
O O29 1 0.04890900 0.27555600 0.08333700 1.0
O O30 1 0.85257500 0.01226000 0.32892500 1.0
O O31 1 0.65440667 0.17364833 0.66225833 1.0
O O32 1 0.49301833 0.81409167 0.99559167 1.0
O O33 1 0.81409167 0.32107333 0.00440833 1.0
O O34 1 0.01226000 0.15968500 0.67107500 1.0
O O35 1 0.17364833 0.51924167 0.33774167 1.0
O O36 1 0.27555600 0.22664700 0.91666300 1.0
O O37 1 0.44001967 0.38224233 0.24999633 1.0
O O38 1 0.28442433 0.39111067 0.58332967 1.0
O O39 1 0.72444400 0.77335300 0.08333700 1.0
O O40 1 0.55998033 0.61775767 0.75000367 1.0
O O41 1 0.71557567 0.60888933 0.41667033 1.0
O O42 1 0.51924167 0.34559333 0.66225833 1.0
O O43 1 0.32107333 0.50698167 0.99559167 1.0
O O44 1 0.15968500 0.14742500 0.32892500 1.0
O O45 1 0.48075833 0.65440667 0.33774167 1.0
O O46 1 0.67892667 0.49301833 0.00440833 1.0
O O47 1 0.84031500 0.85257500 0.67107500 1.0
O O48 1 0.94222267 0.55998033 0.24999633 1.0
O O49 1 0.10668633 0.71557567 0.58332967 1.0
O O50 1 0.95109100 0.72444400 0.91666300 1.0
O O51 1 0.39111067 0.10668633 0.41667033 1.0
O O52 1 0.22664700 0.95109100 0.08333700 1.0
O O53 1 0.38224233 0.94222267 0.75000367 1.0
O O54 1 0.18590833 0.67892667 0.99559167 1.0
O O55 1 0.98774000 0.84031500 0.32892500 1.0
O O56 1 0.82635167 0.48075833 0.66225833 1.0
O O57 1 0.14742500 0.98774000 0.67107500 1.0
O O58 1 0.34559333 0.82635167 0.33774167 1.0
O O59 1 0.50698167 0.18590833 0.00440833 1.0
|
[
[
9.820370328966666e-8,
5.346099718870425,
-3.7838214517194046e-7
],
[
1.541745632226765,
2.6730498594352126,
4.365616458026252
],
[
-1.5417455340230624,
2.673049859435213,
2.181175123591603
],
[
3.083491264453531,
5.346099718870426,
-1.0889550239474968
],
[
-1.5417455340230624,
2.673049859435213,
-1.0922208564083968
],
[
1.5417456322267655,
2.673049859435213,
1.0922204780262517
],
[
9.820370294733038e-8,
5.346099718870426,
3.273395601617855
],
[
0,
0,
0
],
[
1.3636123159051912,
0.9502050718325924,
2.2244432278333885
],
[
-0.18492618384983625,
1.7346222452832922,
4.386383578149547
],
[
3.4466185523287476,
2.661272401754542,
1.5759048302846892
],
[
1.7198789485483401,
4.395894647037834,
-0.040002271780886216
],
[
3.268417448303368,
3.6114774735871333,
-2.201942622097044
],
[
-0.3631272878752165,
2.6848273171158845,
0.6085361257678151
],
[
3.683924000483461,
0.9192351161611756,
3.798049348961518
],
[
1.0172129688785194,
3.7042590342081296,
2.7937649656528416
],
[
4.630894968938514,
0.722605568501121,
-0.06729354006776202
],
[
-0.6004327360299306,
4.426864602709251,
-1.613608392909015
],
[
2.0662782955750116,
1.6418406846622968,
-0.6093240096003381
],
[
-1.5474037044849827,
4.623494150369305,
2.251734496120265
]
] |
[
[
6.166982332499656,
0,
-2.177909291130702
],
[
-3.083491068046125,
5.346099718870426,
-2.1844417128167946
],
[
0,
0,
6.54679196
]
] |
[
25,
25,
25,
25,
25,
25,
25,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.913059
| 0
| 0.02624
| 148
| 148
|
[
"Mn",
"O",
"Pb"
] |
mp-1105604
|
mp-1105604
|
GdCr3(BO3)4
|
# generated using pymatgen
data_GdCr3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10928075
_cell_length_b 6.10928075
_cell_length_c 6.10928042
_cell_angle_alpha 103.97349461
_cell_angle_beta 103.97349461
_cell_angle_gamma 103.97350033
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCr3(BO3)4
_chemical_formula_sum 'Gd1 Cr3 B4 O12'
_cell_volume 203.55203037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.05215800 0.50000000 0.94784200 1
Cr Cr2 1 0.94784200 0.05215800 0.50000000 1
Cr Cr3 1 0.50000000 0.94784200 0.05215800 1
B B4 1 0.00000000 0.00000000 0.00000000 1
B B5 1 0.44689800 0.00000000 0.55310200 1
B B6 1 0.55310200 0.44689800 0.00000000 1
B B7 1 0.00000000 0.55310200 0.44689800 1
O O8 1 0.85601000 0.00000000 0.14399000 1
O O9 1 0.14399000 0.85601000 0.00000000 1
O O10 1 0.00000000 0.14399000 0.85601000 1
O O11 1 0.59148500 0.00000000 0.40851500 1
O O12 1 0.40851500 0.59148500 0.00000000 1
O O13 1 0.00000000 0.40851500 0.59148500 1
O O14 1 0.47191500 0.87020300 0.70789300 1
O O15 1 0.70789300 0.47191500 0.87020300 1
O O16 1 0.87020300 0.70789300 0.47191500 1
O O17 1 0.29210800 0.12979700 0.52808500 1
O O18 1 0.12979700 0.52808500 0.29210800 1
O O19 1 0.52808500 0.29210800 0.12979700 1
|
# generated using pymatgen
data_GdCr3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62661768
_cell_length_b 9.62661768
_cell_length_c 7.60884300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCr3(BO3)4
_chemical_formula_sum 'Gd3 Cr9 B12 O36'
_cell_volume 610.65610448
_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
Gd Gd0 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd1 1 0.66666667 0.33333333 0.83333333 1.0
Gd Gd2 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr3 1 0.55215800 0.55215800 0.50000000 1.0
Cr Cr4 1 0.44784200 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.44784200 0.50000000 1.0
Cr Cr6 1 0.21882467 0.88549133 0.83333333 1.0
Cr Cr7 1 0.11450867 0.33333333 0.83333333 1.0
Cr Cr8 1 0.66666667 0.78117533 0.83333333 1.0
Cr Cr9 1 0.88549133 0.21882467 0.16666667 1.0
Cr Cr10 1 0.78117533 0.66666667 0.16666667 1.0
Cr Cr11 1 0.33333333 0.11450867 0.16666667 1.0
B B12 1 0.00000000 0.00000000 0.00000000 1.0
B B13 1 0.11356467 0.78023133 0.33333333 1.0
B B14 1 0.21976867 0.33333333 0.33333333 1.0
B B15 1 0.66666667 0.88643533 0.33333333 1.0
B B16 1 0.66666667 0.33333333 0.33333333 1.0
B B17 1 0.78023133 0.11356467 0.66666667 1.0
B B18 1 0.88643533 0.66666667 0.66666667 1.0
B B19 1 0.33333333 0.21976867 0.66666667 1.0
B B20 1 0.33333333 0.66666667 0.66666667 1.0
B B21 1 0.44689800 0.44689800 0.00000000 1.0
B B22 1 0.55310200 1.00000000 0.00000000 1.0
B B23 1 0.00000000 0.55310200 0.00000000 1.0
O O24 1 0.52267667 0.18934333 0.33333333 1.0
O O25 1 0.81065667 0.33333333 0.33333333 1.0
O O26 1 0.66666667 0.47732333 0.33333333 1.0
O O27 1 0.25815167 0.92481833 0.33333333 1.0
O O28 1 0.07518167 0.33333333 0.33333333 1.0
O O29 1 0.66666667 0.74184833 0.33333333 1.0
O O30 1 0.78857800 0.97544400 0.68333700 1.0
O O31 1 0.02455600 0.81313400 0.68333700 1.0
O O32 1 0.18686600 0.21142200 0.68333700 1.0
O O33 1 0.97544400 0.78857800 0.31666300 1.0
O O34 1 0.81313400 0.02455600 0.31666300 1.0
O O35 1 0.21142200 0.18686600 0.31666300 1.0
O O36 1 0.18934333 0.52267667 0.66666667 1.0
O O37 1 0.47732333 0.66666667 0.66666667 1.0
O O38 1 0.33333333 0.81065667 0.66666667 1.0
O O39 1 0.92481833 0.25815167 0.66666667 1.0
O O40 1 0.74184833 0.66666667 0.66666667 1.0
O O41 1 0.33333333 0.07518167 0.66666667 1.0
O O42 1 0.45524467 0.30877733 0.01667033 1.0
O O43 1 0.69122267 0.14646733 0.01667033 1.0
O O44 1 0.85353267 0.54475533 0.01667033 1.0
O O45 1 0.64211067 0.12191133 0.64999633 1.0
O O46 1 0.47980067 0.35788933 0.64999633 1.0
O O47 1 0.87808867 0.52019933 0.64999633 1.0
O O48 1 0.85601000 0.85601000 0.00000000 1.0
O O49 1 0.14399000 0.00000000 0.00000000 1.0
O O50 1 0.00000000 0.14399000 0.00000000 1.0
O O51 1 0.59148500 0.59148500 0.00000000 1.0
O O52 1 0.40851500 0.00000000 0.00000000 1.0
O O53 1 0.00000000 0.40851500 0.00000000 1.0
O O54 1 0.12191133 0.64211067 0.35000367 1.0
O O55 1 0.35788933 0.47980067 0.35000367 1.0
O O56 1 0.52019933 0.87808867 0.35000367 1.0
O O57 1 0.30877733 0.45524467 0.98332967 1.0
O O58 1 0.14646733 0.69122267 0.98332967 1.0
O O59 1 0.54475533 0.85353267 0.98332967 1.0
|
[
[
2.0205938923963274,
2.810031178042598,
1.5794138301957226
],
[
1.1753797596526634,
5.326931143716505,
-1.8172468640422241
],
[
5.520835777800768,
0.2931312123686919,
1.5794138301957226
],
[
-0.6344338602644486,
2.810031178042598,
4.9760745244336695
],
[
0,
0,
0
],
[
-1.0438717834611002,
3.108467729275434,
1.9142745400146546
],
[
2.435628312121915,
2.5115946268097624,
-1.4752263798042775
],
[
2.6494312561318405,
2.78946805385744e-16,
2.7197795001810676
],
[
-0.2717529462930233,
0.809232778652707,
5.017187285896182
],
[
-0.7619077792263318,
4.8108295774324885,
4.634054040195722
],
[
5.07484851031201,
2.9181299091585956e-17,
-0.38313324570045915
],
[
-0.7709921165004129,
2.295879773396144,
3.0108956246779557
],
[
1.3055657599607249,
3.324182582689052,
4.634054040195722
],
[
3.5066141413323435,
1.6618567385471123e-17,
1.6231584155177674
],
[
-0.22715660451191946,
2.9678706293132513,
0.8140386944465426
],
[
2.5794529456605524,
1.6416595546489776,
-0.4170026042296898
],
[
1.486787601338758,
0.7294672336327904,
2.6038154400507563
],
[
3.8229839822805536,
3.978397181373862,
0.5550136955670684
],
[
1.1554064780457736,
4.890595122452406,
2.3447828566644824
],
[
3.306084910376463,
2.652191726771945,
3.5758317398475143
]
] |
[
[
5.928492085737328,
0,
-1.4752263798042775
],
[
-1.8873043009446726,
5.620062356085196,
-1.4752263798042777
],
[
0,
0,
6.10928042
]
] |
[
64,
24,
24,
24,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.835781
| 2.4686
| 0.004065
| 155
| 155
|
[
"B",
"Cr",
"Gd",
"O"
] |
mp-1215857
|
mp-1215857
|
Yb(YSe2)2
|
# generated using pymatgen
data_Yb(YSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14007800
_cell_length_b 7.05932100
_cell_length_c 7.21201006
_cell_angle_alpha 71.91248266
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(YSe2)2
_chemical_formula_sum 'Yb1 Y2 Se4'
_cell_volume 200.36321926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.50000000 0.75608400 0.24425600 1
Se Se4 1 0.00000000 0.25848600 0.23327500 1
Se Se5 1 0.50000000 0.24391600 0.75574400 1
Se Se6 1 0.00000000 0.74151400 0.76672500 1
|
# generated using pymatgen
data_Yb(YSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05932100
_cell_length_b 4.14007800
_cell_length_c 7.21201006
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08751734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(YSe2)2
_chemical_formula_sum 'Yb1 Y2 Se4'
_cell_volume 200.36321930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
Y Y2 1 0.50000000 0.50000000 0.00000000 1.0
Se Se3 1 0.24391600 0.50000000 0.24425600 1.0
Se Se4 1 0.74151400 0.00000000 0.23327500 1.0
Se Se5 1 0.75608400 0.50000000 0.75574400 1.0
Se Se6 1 0.25848600 0.00000000 0.76672500 1.0
|
[
[
-2.0544899169307909e-16,
3.355236658212322,
2.510153665695304
],
[
0,
0,
0
],
[
2.070039,
3.355236658212322,
-1.0958513643046952
],
[
2.070039,
1.6367918094490337,
1.2269853664638721
],
[
-3.046866072526037e-16,
4.975909910755304,
0.05720338964443635
],
[
2.0700389999999995,
5.0736815069756105,
3.793321964926737
],
[
-1.0621137613355446e-16,
1.7345634056693406,
4.963103941746174
]
] |
[
[
4.140078,
0,
2.5350666354601877e-16
],
[
-4.108979833861582e-16,
6.710473316424644,
-2.1917027286093913
],
[
0,
0,
7.21201006
]
] |
[
70,
39,
39,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.207884
| 1.0859
| 0.012098
| 10
| 10
|
[
"Se",
"Y",
"Yb"
] |
mp-561500
|
mp-561500
|
Cs2NaVF6
|
# generated using pymatgen
data_Cs2NaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06308821
_cell_length_b 11.06308839
_cell_length_c 11.06308824
_cell_angle_alpha 33.48535604
_cell_angle_beta 33.48535692
_cell_angle_gamma 33.48535471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaVF6
_chemical_formula_sum 'Cs4 Na2 V2 F12'
_cell_volume 367.08295659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71761700 0.71761700 0.71761700 1
Cs Cs1 1 0.28238300 0.28238300 0.28238300 1
Cs Cs2 1 0.12800000 0.12800000 0.12800000 1
Cs Cs3 1 0.87200000 0.87200000 0.87200000 1
Na Na4 1 0.59707000 0.59707000 0.59707000 1
Na Na5 1 0.40293000 0.40293000 0.40293000 1
V V6 1 0.00000000 0.00000000 0.00000000 1
V V7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.18495100 0.73864800 0.18495100 1
F F9 1 0.60432800 0.60432800 0.17556300 1
F F10 1 0.26135200 0.81504900 0.81504900 1
F F11 1 0.17556300 0.60432800 0.60432800 1
F F12 1 0.81504900 0.26135200 0.81504900 1
F F13 1 0.60432800 0.17556300 0.60432800 1
F F14 1 0.73864800 0.18495100 0.18495100 1
F F15 1 0.18495100 0.18495100 0.73864800 1
F F16 1 0.82443700 0.39567200 0.39567200 1
F F17 1 0.81504900 0.81504900 0.26135200 1
F F18 1 0.39567200 0.39567200 0.82443700 1
F F19 1 0.39567200 0.82443700 0.39567200 1
|
# generated using pymatgen
data_Cs2NaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37397376
_cell_length_b 6.37397376
_cell_length_c 31.29927592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaVF6
_chemical_formula_sum 'Cs12 Na6 V6 F36'
_cell_volume 1101.24884241
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.71761700 1.0
Cs Cs1 1 0.33333333 0.66666667 0.94904967 1.0
Cs Cs2 1 0.33333333 0.66666667 0.79466667 1.0
Cs Cs3 1 0.00000000 0.00000000 0.87200000 1.0
Cs Cs4 1 0.66666667 0.33333333 0.05095033 1.0
Cs Cs5 1 0.00000000 0.00000000 0.28238300 1.0
Cs Cs6 1 0.00000000 0.00000000 0.12800000 1.0
Cs Cs7 1 0.66666667 0.33333333 0.20533333 1.0
Cs Cs8 1 0.33333333 0.66666667 0.38428367 1.0
Cs Cs9 1 0.66666667 0.33333333 0.61571633 1.0
Cs Cs10 1 0.66666667 0.33333333 0.46133333 1.0
Cs Cs11 1 0.33333333 0.66666667 0.53866667 1.0
Na Na12 1 0.66666667 0.33333333 0.93040333 1.0
Na Na13 1 0.66666667 0.33333333 0.73626333 1.0
Na Na14 1 0.33333333 0.66666667 0.26373667 1.0
Na Na15 1 0.33333333 0.66666667 0.06959667 1.0
Na Na16 1 0.00000000 0.00000000 0.59707000 1.0
Na Na17 1 0.00000000 0.00000000 0.40293000 1.0
V V18 1 0.00000000 0.00000000 0.00000000 1.0
V V19 1 0.66666667 0.33333333 0.83333333 1.0
V V20 1 0.66666667 0.33333333 0.33333333 1.0
V V21 1 0.33333333 0.66666667 0.16666667 1.0
V V22 1 0.33333333 0.66666667 0.66666667 1.0
V V23 1 1.00000000 1.00000000 0.50000000 1.0
F F24 1 0.48210100 0.51789900 0.70285000 1.0
F F25 1 0.80958833 0.61917667 0.79473967 1.0
F F26 1 0.29753533 0.14876767 0.96381667 1.0
F F27 1 0.38082333 0.19041167 0.79473967 1.0
F F28 1 0.85123233 0.14876767 0.96381667 1.0
F F29 1 0.80958833 0.19041167 0.79473967 1.0
F F30 1 0.03579800 0.51789900 0.70285000 1.0
F F31 1 0.48210100 0.96420200 0.70285000 1.0
F F32 1 0.95251000 0.47625500 0.87192700 1.0
F F33 1 0.85123233 0.70246467 0.96381667 1.0
F F34 1 0.52374500 0.04749000 0.87192700 1.0
F F35 1 0.52374500 0.47625500 0.87192700 1.0
F F36 1 0.14876767 0.85123233 0.03618333 1.0
F F37 1 0.47625500 0.95251000 0.12807300 1.0
F F38 1 0.96420200 0.48210100 0.29715000 1.0
F F39 1 0.04749000 0.52374500 0.12807300 1.0
F F40 1 0.51789900 0.48210100 0.29715000 1.0
F F41 1 0.47625500 0.52374500 0.12807300 1.0
F F42 1 0.70246467 0.85123233 0.03618333 1.0
F F43 1 0.14876767 0.29753533 0.03618333 1.0
F F44 1 0.61917667 0.80958833 0.20526033 1.0
F F45 1 0.51789900 0.03579800 0.29715000 1.0
F F46 1 0.19041167 0.38082333 0.20526033 1.0
F F47 1 0.19041167 0.80958833 0.20526033 1.0
F F48 1 0.81543433 0.18456567 0.36951667 1.0
F F49 1 0.14292167 0.28584333 0.46140633 1.0
F F50 1 0.63086867 0.81543433 0.63048333 1.0
F F51 1 0.71415667 0.85707833 0.46140633 1.0
F F52 1 0.18456567 0.81543433 0.63048333 1.0
F F53 1 0.14292167 0.85707833 0.46140633 1.0
F F54 1 0.36913133 0.18456567 0.36951667 1.0
F F55 1 0.81543433 0.63086867 0.36951667 1.0
F F56 1 0.28584333 0.14292167 0.53859367 1.0
F F57 1 0.18456567 0.36913133 0.63048333 1.0
F F58 1 0.85707833 0.71415667 0.53859367 1.0
F F59 1 0.85707833 0.14292167 0.53859367 1.0
|
[
[
6.372058361835954,
3.901058220086511,
12.0074256039356
],
[
2.5074112742456243,
1.5350702719733356,
2.7280135760614175
],
[
1.1365721134184423,
0.6958244469836604,
7.284923276159618
],
[
7.742897522663138,
4.740304045076186,
7.450515903837399
],
[
5.301664935615229,
3.2457492387541733,
4.50251276937362
],
[
3.5778047004663507,
2.190379253305674,
10.2329264106234
],
[
0,
0,
0
],
[
4.43973481804079,
2.718064246029924,
7.367719589998507
],
[
5.021905699416151,
1.0054174007349608,
11.558079771947554
],
[
5.366112126233909,
3.285204659349543,
9.031744038381957
],
[
5.70030605908242,
1.420743053656825,
3.177359273018265
],
[
4.175989096036914,
0.9543830264515027,
8.244456210706158
],
[
3.8575639366654277,
4.430711091324887,
3.1773594080494636
],
[
2.7490293579163856,
3.2852046593495428,
8.244456315269938
],
[
3.179163576999159,
4.015385438403022,
11.558079906978755
],
[
1.6422667886629245,
1.0054174007349608,
10.541394990251387
],
[
4.703480540044666,
4.481745465608343,
6.4909829692908625
],
[
7.237202847418655,
4.430711091324886,
4.194044189745629
],
[
3.513357509847671,
2.1509238327103044,
5.703695141615062
],
[
6.130440278165193,
2.1509238327103035,
6.490982864727082
]
] |
[
[
6.103769590142672,
0,
1.8361753480625052
],
[
2.775700045938907,
5.436128492059847,
1.8361755919345126
],
[
0,
0,
11.06308824
]
] |
[
55,
55,
55,
55,
11,
11,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.093363
| 0
| 0
| 166
| 166
|
[
"Cs",
"F",
"Na",
"V"
] |
mp-684723
|
mp-684723
|
TiNb2Zn(PbO3)4
|
# generated using pymatgen
data_TiNb2Zn(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01837200
_cell_length_b 4.12070246
_cell_length_c 16.77234479
_cell_angle_alpha 89.53680364
_cell_angle_beta 89.77951157
_cell_angle_gamma 89.72501218
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb2Zn(PbO3)4
_chemical_formula_sum 'Ti1 Nb2 Zn1 Pb4 O12'
_cell_volume 277.71083997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51673900 0.55472300 0.12934200 1
Nb Nb1 1 0.50460900 0.48386700 0.88162300 1
Nb Nb2 1 0.48556200 0.55403700 0.37736200 1
Zn Zn3 1 0.49550000 0.50458200 0.62667500 1
Pb Pb4 1 0.95360300 0.94454400 0.72964700 1
Pb Pb5 1 0.00351800 0.03898100 0.53227700 1
Pb Pb6 1 0.98643500 0.10608000 0.24769100 1
Pb Pb7 1 0.04083100 0.07679400 0.01660200 1
O O8 1 0.00432500 0.51458600 0.89217700 1
O O9 1 0.99963900 0.52188600 0.62710800 1
O O10 1 0.99282000 0.50149600 0.36420800 1
O O11 1 0.99924800 0.48651300 0.12929900 1
O O12 1 0.49375200 0.49251500 0.01220300 1
O O13 1 0.51731500 0.53214300 0.76869800 1
O O14 1 0.49392300 0.50441600 0.48869600 1
O O15 1 0.49916000 0.48217600 0.24646700 1
O O16 1 0.50205900 0.01851400 0.88940400 1
O O17 1 0.51571900 0.00930200 0.62693600 1
O O18 1 0.49337000 0.01065100 0.36833100 1
O O19 1 0.50187600 0.99359500 0.12810300 1
|
# generated using pymatgen
data_TiNb2Zn(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01837200
_cell_length_b 4.12070246
_cell_length_c 16.77234479
_cell_angle_alpha 89.53680364
_cell_angle_beta 89.77951157
_cell_angle_gamma 89.72501218
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb2Zn(PbO3)4
_chemical_formula_sum 'Ti1 Nb2 Zn1 Pb4 O12'
_cell_volume 277.71084003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51673900 0.55472300 0.12934200 1.0
Nb Nb1 1 0.50460900 0.48386700 0.88162300 1.0
Nb Nb2 1 0.48556200 0.55403700 0.37736200 1.0
Zn Zn3 1 0.49550000 0.50458200 0.62667500 1.0
Pb Pb4 1 0.95360300 0.94454400 0.72964700 1.0
Pb Pb5 1 0.00351800 0.03898100 0.53227700 1.0
Pb Pb6 1 0.98643500 0.10608000 0.24769100 1.0
Pb Pb7 1 0.04083100 0.07679400 0.01660200 1.0
O O8 1 0.00432500 0.51458600 0.89217700 1.0
O O9 1 0.99963900 0.52188600 0.62710800 1.0
O O10 1 0.99282000 0.50149600 0.36420800 1.0
O O11 1 0.99924800 0.48651300 0.12929900 1.0
O O12 1 0.49375200 0.49251500 0.01220300 1.0
O O13 1 0.51731500 0.53214300 0.76869800 1.0
O O14 1 0.49392300 0.50441600 0.48869600 1.0
O O15 1 0.49916000 0.48217600 0.24646700 1.0
O O16 1 0.50205900 0.01851400 0.88940400 1.0
O O17 1 0.51571900 0.00930200 0.62693600 1.0
O O18 1 0.49337000 0.01065100 0.36833100 1.0
O O19 1 0.50187600 0.99359500 0.12810300 1.0
|
[
[
2.087333878635424,
2.285747746401348,
2.19583858182248
],
[
2.037199141151165,
1.9937841135268972,
14.810806918303122
],
[
1.9620405432530679,
2.282921069025376,
6.355210573698791
],
[
2.001003089643541,
2.0791407051351483,
10.535280371626447
],
[
3.8504625191298523,
3.8920133460788806,
12.284102502573802
],
[
0.01490246376300545,
0.1606220273947014,
8.928886328896773
],
[
3.9659177940681114,
0.4371048630366056,
4.173146551676531
],
[
0.1655818537539533,
0.31643128631252915,
0.28164407558819277
],
[
0.027490405085866684,
2.1203623967812475,
14.98110935541486
],
[
4.027146136619684,
2.1504421997617076,
10.55091507196232
],
[
3.9993444187425995,
2.066424777464231,
6.140680935287902
],
[
4.024879922473408,
2.004687011977075,
2.200306470145878
],
[
1.993741923511215,
2.029418378756352,
0.22871510974260267
],
[
2.0892047704654857,
2.1927063832097327,
12.91859456506789
],
[
1.9946629021958706,
2.0784566986564146,
8.22101909376018
],
[
2.0152699678775385,
1.9868163125899168,
4.157610897721064
],
[
2.0178086703347224,
0.07628732498359461,
14.925770964530615
],
[
2.072518219281982,
0.03832908593482754,
10.523471529733248
],
[
1.9827387948613409,
0.043887668704778345,
6.185758646769084
],
[
2.036232632063238,
4.094129019502792,
2.1894477945525352
]
] |
[
[
4.018342245959305,
0,
0.015463658129048359
],
[
0.019648950558493024,
4.120520956227429,
0.03331263848146512
],
[
0,
0,
16.77234479
]
] |
[
22,
41,
41,
30,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.35811
| 0.374
| 0.052587
| 1
| 1
|
[
"Nb",
"O",
"Pb",
"Ti",
"Zn"
] |
mp-643092
|
mp-643092
|
U(GaFe)6
|
# generated using pymatgen
data_U(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56692799
_cell_length_b 6.56692799
_cell_length_c 6.56692799
_cell_angle_alpha 135.10024712
_cell_angle_beta 99.92006637
_cell_angle_gamma 96.85649619
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(GaFe)6
_chemical_formula_sum 'U1 Ga6 Fe6'
_cell_volume 184.66085890
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.34771700 0.34771700 0.00000000 1
Ga Ga2 1 0.19411100 0.69411100 0.50000000 1
Ga Ga3 1 0.65710900 0.00000000 0.65710900 1
Ga Ga4 1 0.80588900 0.30588900 0.50000000 1
Ga Ga5 1 0.65228300 0.65228300 0.00000000 1
Ga Ga6 1 0.34289100 0.00000000 0.34289100 1
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1
Fe Fe8 1 0.76602300 0.50000000 0.26602300 1
Fe Fe9 1 0.23397700 0.50000000 0.73397700 1
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1
Fe Fe11 1 0.50000000 0.00000000 0.00000000 1
Fe Fe12 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_U(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01549200
_cell_length_b 8.44929599
_cell_length_c 8.71506799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(GaFe)6
_chemical_formula_sum 'U2 Ga12 Fe12'
_cell_volume 369.32171708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.34771700 1.0
Ga Ga3 1 0.50000000 0.00000000 0.19411100 1.0
Ga Ga4 1 0.50000000 0.15710900 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.80588900 1.0
Ga Ga6 1 0.00000000 0.00000000 0.65228300 1.0
Ga Ga7 1 0.50000000 0.84289100 0.50000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.84771700 1.0
Ga Ga9 1 0.00000000 0.50000000 0.69411100 1.0
Ga Ga10 1 0.00000000 0.65710900 0.00000000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.30588900 1.0
Ga Ga12 1 0.50000000 0.50000000 0.15228300 1.0
Ga Ga13 1 0.00000000 0.34289100 0.00000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.00000000 0.26602300 0.50000000 1.0
Fe Fe16 1 0.00000000 0.73397700 0.50000000 1.0
Fe Fe17 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe20 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.50000000 0.76602300 0.00000000 1.0
Fe Fe22 1 0.50000000 0.23397700 0.00000000 1.0
Fe Fe23 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe24 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe25 1 0.25000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.076789626543869,
3.956968482509956,
5.687410158717383
],
[
5.027449514856888,
4.88879424023233,
7.53335136123727
],
[
1.4758254094642373,
3.9862446247620045,
2.9951355416549768
],
[
1.8538751868194758,
1.1775427369845448,
2.0801795235109624
],
[
3.8045350751324936,
2.1093684947069216,
3.9261207260308493
],
[
0.7701115803871227,
2.080092352454872,
4.703104051948321
],
[
5.758356206750683,
3.033168488608438,
2.480947092475139
],
[
4.038133246689409,
4.646953650298603,
3.3607664639140458
],
[
2.8431914549869535,
1.4193833269182725,
6.252764420834187
],
[
9.446765226366271e-17,
5.142944070073512e-18,
3.2834639954714446
],
[
2.3176938559125015,
2.224594318954589e-16,
4.241109641043911
],
[
3.4406623508381813,
3.0331684886084376,
1.5233014469026718
]
] |
[
[
4.635387711825003,
0,
1.9152912911449345
],
[
2.2459369898513595,
6.066336977216876,
1.131311602660409
],
[
0,
0,
6.566927990942889
]
] |
[
92,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.227308
| 0
| 0
| 71
| 71
|
[
"Fe",
"Ga",
"U"
] |
mp-10656
|
mp-10656
|
TmTe
|
# generated using pymatgen
data_TmTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10424214
_cell_length_b 4.10424214
_cell_length_c 7.79707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000230
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTe
_chemical_formula_sum 'Tm2 Te2'
_cell_volume 113.74387136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Tm Tm1 1 0.33333300 0.66666700 0.25000000 1
Te Te2 1 0.00000000 0.00000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10424214
_cell_length_b 4.10424214
_cell_length_c 7.79707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTe
_chemical_formula_sum 'Tm2 Te2'
_cell_volume 113.74387385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Tm Tm1 1 0.33333333 0.66666667 0.25000000 1.0
Te Te2 1 0.00000000 0.00000000 0.50000000 1.0
Te Te3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-5.219618070102562e-16,
2.3695853318075453,
1.9492675000000004
],
[
2.052120998659061,
1.1847926659037726,
5.8478025
],
[
0,
0,
3.898535
],
[
0,
0,
0
]
] |
[
[
4.104241997318123,
0,
1.162637134058313e-15
],
[
-2.0521209986590616,
3.5543779977113177,
2.513123499838342e-16
],
[
0,
0,
7.79707
]
] |
[
69,
69,
52,
52
] |
[
1,
1,
1
] | -1.359053
| 0
| 0.049662
| 194
| 194
|
[
"Te",
"Tm"
] |
mp-1079448
|
mp-1079448
|
PrCdGa
|
# generated using pymatgen
data_PrCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53144638
_cell_length_b 7.53144638
_cell_length_c 4.51026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdGa
_chemical_formula_sum 'Pr3 Cd3 Ga3'
_cell_volume 221.55888179
_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
Pr Pr0 1 0.42020300 0.42020300 0.50000000 1
Pr Pr1 1 0.57979700 0.00000000 0.50000000 1
Pr Pr2 1 0.00000000 0.57979700 0.50000000 1
Cd Cd3 1 0.75354900 0.75354900 0.00000000 1
Cd Cd4 1 0.24645100 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.24645100 0.00000000 1
Ga Ga6 1 0.66666700 0.33333300 0.00000000 1
Ga Ga7 1 0.33333300 0.66666700 0.00000000 1
Ga Ga8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53144638
_cell_length_b 7.53144638
_cell_length_c 4.51026200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdGa
_chemical_formula_sum 'Pr3 Cd3 Ga3'
_cell_volume 221.55888932
_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
Pr Pr0 1 0.42020300 0.42020300 0.50000000 1.0
Pr Pr1 1 0.57979700 0.00000000 0.50000000 1.0
Pr Pr2 1 0.00000000 0.57979700 0.50000000 1.0
Cd Cd3 1 0.75354900 0.75354900 0.00000000 1.0
Cd Cd4 1 0.24645100 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.24645100 0.00000000 1.0
Ga Ga6 1 0.66666667 0.33333333 0.00000000 1.0
Ga Ga7 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.2551310000000013,
3.7816816789812986,
-2.183354789263139
],
[
2.255131000000001,
2.7407419951344676,
1.5823683404196809
],
[
2.2551310000000027,
6.522423674115767,
0.6009872047262604
],
[
6.154262759236553e-16,
1.6074578369095047,
-0.9280661527546525
],
[
1.8817284360623185e-15,
4.914965837206262,
2.837657228898674
],
[
4.510262,
1.8619048602641396e-17,
1.8561324917973798
],
[
8.323849039953247e-16,
2.174141224705256,
3.765723315980467
],
[
1.664769807990649e-15,
4.348282449410512,
2.5196093316320063e-7
],
[
2.255131,
0,
1.380869480403985e-16
]
] |
[
[
4.510262,
0,
2.76173896080797e-16
],
[
2.4971547119859734e-15,
6.522423674115767,
-3.7657228120585993
],
[
0,
0,
7.531446379999999
]
] |
[
59,
59,
59,
48,
48,
48,
31,
31,
31
] |
[
1,
1,
1
] | -0.515128
| 0
| 0.002201
| 189
| 189
|
[
"Cd",
"Ga",
"Pr"
] |
mp-12700
|
mp-12700
|
NbPt3
|
# generated using pymatgen
data_NbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62018900
_cell_length_b 4.93748200
_cell_length_c 9.41488323
_cell_angle_alpha 79.41375361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPt3
_chemical_formula_sum 'Nb4 Pt12'
_cell_volume 256.81230853
_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 0.75000000 0.37926500 0.37774000 1
Nb Nb1 1 0.25000000 0.62073500 0.62226000 1
Nb Nb2 1 0.75000000 0.21320000 0.87257700 1
Nb Nb3 1 0.25000000 0.78680000 0.12742300 1
Pt Pt4 1 0.75000000 0.79215200 0.12816100 1
Pt Pt5 1 0.25000000 0.20784800 0.87183900 1
Pt Pt6 1 0.75000000 0.60905000 0.62437100 1
Pt Pt7 1 0.25000000 0.39095000 0.37562900 1
Pt Pt8 1 0.99906700 0.88044300 0.37409300 1
Pt Pt9 1 0.49906700 0.11955700 0.62590700 1
Pt Pt10 1 0.00093300 0.11955700 0.62590700 1
Pt Pt11 1 0.50093300 0.88044300 0.37409300 1
Pt Pt12 1 0.99855200 0.29148500 0.12280300 1
Pt Pt13 1 0.49855200 0.70851500 0.87719700 1
Pt Pt14 1 0.00144800 0.70851500 0.87719700 1
Pt Pt15 1 0.50144800 0.29148500 0.12280300 1
|
# generated using pymatgen
data_NbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93748200
_cell_length_b 5.62018900
_cell_length_c 9.41488323
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.58624639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPt3
_chemical_formula_sum 'Nb4 Pt12'
_cell_volume 256.81230850
_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 0.37926500 0.25000000 0.62226000 1.0
Nb Nb1 1 0.62073500 0.75000000 0.37774000 1.0
Nb Nb2 1 0.21320000 0.25000000 0.12742300 1.0
Nb Nb3 1 0.78680000 0.75000000 0.87257700 1.0
Pt Pt4 1 0.79215200 0.25000000 0.87183900 1.0
Pt Pt5 1 0.20784800 0.75000000 0.12816100 1.0
Pt Pt6 1 0.60905000 0.25000000 0.37562900 1.0
Pt Pt7 1 0.39095000 0.75000000 0.62437100 1.0
Pt Pt8 1 0.88044300 0.00093300 0.62590700 1.0
Pt Pt9 1 0.11955700 0.50093300 0.37409300 1.0
Pt Pt10 1 0.11955700 0.99906700 0.37409300 1.0
Pt Pt11 1 0.88044300 0.49906700 0.62590700 1.0
Pt Pt12 1 0.29148500 0.00144800 0.87719700 1.0
Pt Pt13 1 0.70851500 0.50144800 0.12280300 1.0
Pt Pt14 1 0.70851500 0.99855200 0.12280300 1.0
Pt Pt15 1 0.29148500 0.49855200 0.87719700 1.0
|
[
[
1.840741240264878,
4.21514175,
5.514477196102647
],
[
3.0127022366309024,
1.40504725,
2.9933145738439544
],
[
1.03475414927418,
4.21514175,
1.0062807665329057
],
[
3.8186893276216,
1.40504725,
7.501511003413697
],
[
3.844664957109945,
4.21514175,
7.489708066095752
],
[
1.008778519785834,
1.40504725,
1.0180837038508503
],
[
2.955989749603374,
4.21514175,
2.984039119056149
],
[
1.897453727292405,
1.40504725,
5.523752650890454
],
[
4.2731803351285516,
5.614945363663,
5.0941989914758175
],
[
0.5802631417672286,
2.804850863663,
3.413592778470786
],
[
0.5802631417672288,
0.005243636337,
3.413592778470786
],
[
4.2731803351285516,
2.815338136336999,
5.0941989914758175
],
[
1.414705971862966,
5.612050966328,
7.994303770472645
],
[
3.438737505032813,
2.8019564663280003,
0.5134879994739582
],
[
3.438737505032813,
0.008138033672000002,
0.513487999473958
],
[
1.4147059718629662,
2.818232533672,
7.994303770472645
]
] |
[
[
4.85344347689578,
0,
-0.9070914600533962
],
[
-3.441373234726582e-16,
5.620189,
3.441373234726582e-16
],
[
0,
0,
9.41488323
]
] |
[
41,
41,
41,
41,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.644536
| 0
| 0.002614
| 11
| 11
|
[
"Nb",
"Pt"
] |
mp-569249
|
mp-569249
|
Ta3Au
|
# generated using pymatgen
data_Ta3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24617500
_cell_length_b 5.24617500
_cell_length_c 5.24617500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Au
_chemical_formula_sum 'Ta6 Au2'
_cell_volume 144.38707569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 1
Ta Ta1 1 0.00000000 0.50000000 0.75000000 1
Ta Ta2 1 0.75000000 0.00000000 0.50000000 1
Ta Ta3 1 0.50000000 0.75000000 0.00000000 1
Ta Ta4 1 0.00000000 0.50000000 0.25000000 1
Ta Ta5 1 0.25000000 0.00000000 0.50000000 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ta3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24617500
_cell_length_b 5.24617500
_cell_length_c 5.24617500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Au
_chemical_formula_sum 'Ta6 Au2'
_cell_volume 144.38707569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.75000000 1.0
Ta Ta2 1 0.75000000 0.00000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.75000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.50000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.00000000 0.50000000 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.6230875,
1.31154375,
2.409266783068825e-16
],
[
-1.6061778553792165e-16,
2.6230875,
3.9346312500000002
],
[
3.93463125,
0,
2.6230875000000005
],
[
2.6230874999999996,
3.93463125,
4.015444638448041e-16
],
[
-1.6061778553792165e-16,
2.6230875,
1.3115437500000002
],
[
1.31154375,
0,
2.6230875
],
[
0,
0,
0
],
[
2.6230875,
2.6230875,
2.6230875000000005
]
] |
[
[
5.246175,
0,
3.212355710758433e-16
],
[
-3.212355710758433e-16,
5.246175,
3.212355710758433e-16
],
[
0,
0,
5.246175
]
] |
[
73,
73,
73,
73,
73,
73,
79,
79
] |
[
1,
1,
1
] | -0.02296
| 0
| 0.008691
| 223
| 223
|
[
"Ta",
"Au"
] |
mp-1028420
|
mp-1028420
|
Mo3WSe8
|
# generated using pymatgen
data_Mo3WSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32366943
_cell_length_b 3.32366943
_cell_length_c 37.82491400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3WSe8
_chemical_formula_sum 'Mo3 W1 Se8'
_cell_volume 361.86308095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.09392000 1
Mo Mo1 1 0.33333300 0.66666700 0.46965800 1
Mo Mo2 1 0.66666700 0.33333300 0.28180000 1
W W3 1 0.66666700 0.33333300 0.65753800 1
Se Se4 1 0.33333300 0.66666700 0.32611500 1
Se Se5 1 0.33333300 0.66666700 0.70206700 1
Se Se6 1 0.66666700 0.33333300 0.04962700 1
Se Se7 1 0.66666700 0.33333300 0.42535900 1
Se Se8 1 0.66666700 0.33333300 0.13822800 1
Se Se9 1 0.66666700 0.33333300 0.51394500 1
Se Se10 1 0.33333300 0.66666700 0.23748600 1
Se Se11 1 0.33333300 0.66666700 0.61300500 1
|
# generated using pymatgen
data_Mo3WSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32366943
_cell_length_b 3.32366943
_cell_length_c 37.82491400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3WSe8
_chemical_formula_sum 'Mo3 W1 Se8'
_cell_volume 361.86303902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333333 0.66666667 0.09392000 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46965800 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28180000 1.0
W W3 1 0.66666667 0.33333333 0.65753800 1.0
Se Se4 1 0.33333333 0.66666667 0.32611500 1.0
Se Se5 1 0.33333333 0.66666667 0.70206700 1.0
Se Se6 1 0.66666667 0.33333333 0.04962700 1.0
Se Se7 1 0.66666667 0.33333333 0.42535900 1.0
Se Se8 1 0.66666667 0.33333333 0.13822800 1.0
Se Se9 1 0.66666667 0.33333333 0.51394500 1.0
Se Se10 1 0.33333333 0.66666667 0.23748600 1.0
Se Se11 1 0.33333333 0.66666667 0.61300500 1.0
|
[
[
1.6618349980868725,
0.9594606655738148,
34.27239807712
],
[
1.6618349980868725,
0.9594606655738148,
20.060140540587994
],
[
3.940307336838806e-16,
1.9189213311476292,
27.165853234799997
],
[
3.940307336838806e-16,
1.9189213311476292,
12.953595698268002
],
[
1.6618349980868725,
0.9594606655738148,
25.489642170890004
],
[
1.6618349980868725,
0.9594606655738148,
11.269290102762001
],
[
3.940307336838806e-16,
1.9189213311476292,
35.947776992922
],
[
3.940307336838806e-16,
1.9189213311476292,
21.735746405874
],
[
3.940307336838806e-16,
1.9189213311476292,
32.596451787608
],
[
3.940307336838806e-16,
1.9189213311476292,
18.38498857427
],
[
1.6618349980868725,
0.9594606655738148,
28.842026473795997
],
[
1.6618349980868725,
0.9594606655738148,
14.63805259343
]
] |
[
[
3.3236699961737446,
0,
9.415190823133931e-16
],
[
-1.6618349980868719,
2.8783819967214446,
2.0351605644367038e-16
],
[
0,
0,
37.824914
]
] |
[
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.957979
| 1.3846
| 0.062976
| 156
| 156
|
[
"Mo",
"Se",
"W"
] |
mp-3999
|
mp-3999
|
Y(SiPt)2
|
# generated using pymatgen
data_Y(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78133631
_cell_length_b 5.78133631
_cell_length_c 5.78133631
_cell_angle_alpha 137.54829731
_cell_angle_beta 137.54829731
_cell_angle_gamma 61.59551119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiPt)2
_chemical_formula_sum 'Y1 Si2 Pt2'
_cell_volume 87.02685405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.61738400 0.61738400 0.00000000 1
Si Si2 1 0.38261600 0.38261600 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Y(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18621000
_cell_length_b 4.18621000
_cell_length_c 9.93210400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiPt)2
_chemical_formula_sum 'Y2 Si4 Pt4'
_cell_volume 174.05370797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si2 1 0.50000000 0.50000000 0.88261600 1.0
Si Si3 1 0.00000000 0.00000000 0.61738400 1.0
Si Si4 1 0.00000000 0.00000000 0.38261600 1.0
Si Si5 1 0.50000000 0.50000000 0.11738400 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0457460534664915,
2.381599295469603,
-0.5141381508285505
],
[
1.2678254894735448,
1.475966328954747,
3.2642800766938294
],
[
2.779502782024479,
0.9643914061060874,
1.3750709630193578
],
[
0.5340687609155578,
2.8931742183182623,
1.3750709628459206
]
] |
[
[
3.9022197925789386,
0,
-1.5155971918939228
],
[
-0.5886482496389025,
3.8575656244243497,
-1.515597192240798
],
[
0,
0,
5.7813363099999995
]
] |
[
39,
14,
14,
78,
78
] |
[
1,
1,
1
] | -1.030539
| 0
| 0.058115
| 139
| 139
|
[
"Y",
"Si",
"Pt"
] |
mp-31326
|
mp-31326
|
Mg2In
|
# generated using pymatgen
data_Mg2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41008453
_cell_length_b 8.41008453
_cell_length_c 3.43159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2In
_chemical_formula_sum 'Mg6 In3'
_cell_volume 210.19716546
_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 0.29093700 0.00000000 0.00000000 1
Mg Mg1 1 0.70906300 0.70906300 0.00000000 1
Mg Mg2 1 0.00000000 0.29093700 0.00000000 1
Mg Mg3 1 0.62902100 0.00000000 0.50000000 1
Mg Mg4 1 0.37097900 0.37097900 0.50000000 1
Mg Mg5 1 0.00000000 0.62902100 0.50000000 1
In In6 1 0.00000000 0.00000000 0.50000000 1
In In7 1 0.33333300 0.66666700 0.00000000 1
In In8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Mg2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41008453
_cell_length_b 8.41008453
_cell_length_c 3.43159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2In
_chemical_formula_sum 'Mg6 In3'
_cell_volume 210.19717440
_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 0.29093700 0.00000000 0.00000000 1.0
Mg Mg1 1 0.70906300 0.70906300 0.00000000 1.0
Mg Mg2 1 0.00000000 0.29093700 0.00000000 1.0
Mg Mg3 1 0.62902100 0.00000000 0.50000000 1.0
Mg Mg4 1 0.37097900 0.37097900 0.50000000 1.0
Mg Mg5 1 0.00000000 0.62902100 0.50000000 1.0
In In6 1 0.00000000 0.00000000 0.50000000 1.0
In In7 1 0.33333333 0.66666667 0.00000000 1.0
In In8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.9772074705056355e-15,
5.1643515527350905,
2.981640256706347
],
[
8.112717908655478e-16,
2.118994994377211,
7.186682301659138
],
[
3.431591,
1.7236303639643314e-16,
2.4468047629046104
],
[
1.7157955000000011,
2.701968618701174,
1.5599825696625884
],
[
1.7157955000000018,
4.581377928411127,
-2.6450595595376245
],
[
1.715795500000003,
7.283346547112302,
1.0850780424152238
],
[
1.7157955,
0,
1.0506217335332163e-16
],
[
1.858986174247456e-15,
4.855564364741535,
3.508467283800695e-7
],
[
9.29493087123728e-16,
2.4277821823707675,
4.205042440423364
]
] |
[
[
3.431591,
0,
2.1012434670664326e-16
],
[
2.7884792613711835e-15,
7.283346547112302,
-4.205041738729906
],
[
0,
0,
8.41008453
]
] |
[
12,
12,
12,
12,
12,
12,
49,
49,
49
] |
[
1,
1,
1
] | -0.073299
| 0
| 0.013187
| 189
| 189
|
[
"Mg",
"In"
] |
mp-754054
|
mp-754054
|
Li2VCrO4
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96647243
_cell_length_b 5.13147204
_cell_length_c 9.91704039
_cell_angle_alpha 99.19042678
_cell_angle_beta 89.96367313
_cell_angle_gamma 90.00892195
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 149.02294122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000300 0.49999300 0.00002800 1
Li Li1 1 0.50000000 0.00000700 0.49997100 1
Li Li2 1 0.00000200 0.00003300 0.00001600 1
Li Li3 1 0.00000100 0.49996600 0.49998400 1
V V4 1 0.00000000 0.25000100 0.75000000 1
V V5 1 0.00000000 0.75000000 0.25000000 1
Cr Cr6 1 0.49999100 0.25000100 0.24999900 1
Cr Cr7 1 0.50000000 0.75000100 0.75000200 1
O O8 1 0.99955600 0.12610700 0.36463000 1
O O9 1 0.99955800 0.62589700 0.86452100 1
O O10 1 0.00044500 0.37389300 0.13537000 1
O O11 1 0.00044500 0.87410300 0.63547900 1
O O12 1 0.50031100 0.88104300 0.13601500 1
O O13 1 0.50037100 0.38113800 0.63597200 1
O O14 1 0.49968800 0.61895700 0.36398500 1
O O15 1 0.49963100 0.11886200 0.86402800 1
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13147204
_cell_length_b 2.96647243
_cell_length_c 5.20634444
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.91927257
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li2 V1 Cr1 O4'
_cell_volume 74.51148577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
V V2 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.26142600 0.00000000 0.27084900 1.0
O O5 1 0.73857400 0.00000000 0.72915100 1.0
O O6 1 0.24509650 0.50000000 0.72801300 1.0
O O7 1 0.75490350 0.50000000 0.27198700 1.0
|
[
[
1.483366728984146,
2.532764113646616,
10.327487113796034
],
[
1.4832359188360624,
0.000035459194019768907,
4.959753932763846
],
[
2.966465910037569,
0.000167164771807482,
9.918789572787214
],
[
2.966608571263359,
2.532627342469683,
5.370321550225232
],
[
0.00006985701720794422,
1.2664048520194635,
2.684155785624223
],
[
0.00020957021334297934,
3.799199359260954,
8.052464898134245
],
[
1.4833324721437853,
1.2664048520194635,
7.643626321128146
],
[
1.4834454873728438,
3.7992044248601,
3.0948660951691545
],
[
0.0013523511887145667,
0.6388075114644282,
6.404345496425594
],
[
0.0014860730409494555,
3.1705433084844707,
1.8565238804663966
],
[
2.9652562295751608,
1.8939920613762078,
8.882885636855521
],
[
2.965396001730382,
4.427855410037437,
4.333246333232084
],
[
1.4825595312990736,
4.463010668108465,
9.291198721626582
],
[
1.4822418560590462,
1.9306923271866683,
3.9233929694751186
],
[
1.4843344093595936,
3.135388050413443,
6.815611889595151
],
[
1.4843637582329956,
0.6021072456539673,
1.4467977719251826
]
] |
[
[
2.9664718337601474,
0,
0.00188081307243135
],
[
0.00027942695112397243,
5.065599145681272,
0.8195794741789918
],
[
0,
0,
9.91704039
]
] |
[
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.441359
| 0.931
| 0.009842
| 10
| 10
|
[
"Cr",
"Li",
"O",
"V"
] |
mp-8560
|
mp-8560
|
SF6
|
# generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18723583
_cell_length_b 5.18723583
_cell_length_c 5.18723583
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S1 F6'
_cell_volume 107.44496952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.73337000 0.00000000 0.73337000 1
F F2 1 0.26663000 0.00000000 0.26663000 1
F F3 1 0.00000000 0.26663000 0.26663000 1
F F4 1 0.00000000 0.73337000 0.73337000 1
F F5 1 0.26663000 0.26663000 0.00000000 1
F F6 1 0.73337000 0.73337000 0.00000000 1
|
# generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98970401
_cell_length_b 5.98970401
_cell_length_c 5.98970401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S2 F12'
_cell_volume 214.88993968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.73337000 0.00000000 0.00000000 1.0
F F3 1 0.26663000 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.26663000 0.00000000 1.0
F F5 1 0.00000000 0.73337000 0.00000000 1.0
F F6 1 0.00000000 0.00000000 0.73337000 1.0
F F7 1 0.00000000 0.00000000 0.26663000 1.0
F F8 1 0.23337000 0.50000000 0.50000000 1.0
F F9 1 0.76663000 0.50000000 0.50000000 1.0
F F10 1 0.50000000 0.76663000 0.50000000 1.0
F F11 1 0.50000000 0.23337000 0.50000000 1.0
F F12 1 0.50000000 0.50000000 0.23337000 1.0
F F13 1 0.50000000 0.50000000 0.76663000 1.0
|
[
[
0,
0,
0
],
[
0.6519867184700358,
1.1292741219998652,
4.265187370329197
],
[
1.793299702675506,
3.1060861975435663,
2.651127069287491
],
[
1.1413129842054706,
4.235360319543431,
0.8070301502524937
],
[
-1.14131298420547,
4.235360319543431,
-0.8070301502524935
],
[
-0.6519867184700355,
1.1292741219998648,
0.9220484596708014
],
[
3.0972731396155773,
3.106086197543566,
0.8070301499458877
]
] |
[
[
4.890572842291083,
0,
-1.72907861076662
],
[
-2.4452864211455414,
4.235360319543431,
-1.7290786096166901
],
[
0,
0,
5.18723583
]
] |
[
16,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.177244
| 5.9139
| 0
| 229
| 229
|
[
"S",
"F"
] |
mp-1217715
|
mp-1217715
|
Tb2Ga5Cu3
|
# generated using pymatgen
data_Tb2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13709300
_cell_length_b 4.13709300
_cell_length_c 10.25968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ga5Cu3
_chemical_formula_sum 'Tb2 Ga5 Cu3'
_cell_volume 175.60001640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99269600 1
Tb Tb1 1 0.50000000 0.50000000 0.50730400 1
Ga Ga2 1 0.50000000 0.50000000 0.11045400 1
Ga Ga3 1 0.00000000 0.00000000 0.62801400 1
Ga Ga4 1 0.00000000 0.00000000 0.38954600 1
Ga Ga5 1 0.50000000 0.50000000 0.87198600 1
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1
Cu Cu7 1 0.50000000 0.00000000 0.75000000 1
Cu Cu8 1 0.50000000 0.00000000 0.25000000 1
Cu Cu9 1 0.00000000 0.50000000 0.75000000 1
|
# generated using pymatgen
data_Tb2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13709300
_cell_length_b 4.13709300
_cell_length_c 10.25968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ga5Cu3
_chemical_formula_sum 'Tb2 Ga5 Cu3'
_cell_volume 175.60001640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.74269600 1.0
Tb Tb1 1 0.00000000 0.50000000 0.25730400 1.0
Ga Ga2 1 0.00000000 0.50000000 0.86045400 1.0
Ga Ga3 1 0.50000000 0.00000000 0.37801400 1.0
Ga Ga4 1 0.50000000 0.00000000 0.13954600 1.0
Ga Ga5 1 0.00000000 0.50000000 0.62198600 1.0
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
10.184747268064001
],
[
2.0685465,
2.0685465,
5.204778731936
],
[
2.0685465,
2.0685465,
1.1332231365360002
],
[
0,
0,
6.443225187576
],
[
0,
0,
3.996618863464
],
[
2.0685465,
2.0685465,
8.946300812424
],
[
-1.2666194250562302e-16,
2.0685465,
2.564921
],
[
2.0685465,
0,
7.694763
],
[
2.0685465,
0,
2.564921
],
[
-1.2666194250562302e-16,
2.0685465,
7.694763
]
] |
[
[
4.137093,
0,
2.5332388501124603e-16
],
[
-2.5332388501124603e-16,
4.137093,
2.5332388501124603e-16
],
[
0,
0,
10.259684
]
] |
[
65,
65,
31,
31,
31,
31,
31,
29,
29,
29
] |
[
1,
1,
1
] | -0.447299
| 0
| 0
| 115
| 115
|
[
"Cu",
"Ga",
"Tb"
] |
mp-867847
|
mp-867847
|
La2ZnRu
|
# generated using pymatgen
data_La2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16420164
_cell_length_b 5.16420164
_cell_length_c 5.16420164
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2ZnRu
_chemical_formula_sum 'La2 Zn1 Ru1'
_cell_volume 97.38556232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30328400
_cell_length_b 7.30328400
_cell_length_c 7.30328400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2ZnRu
_chemical_formula_sum 'La8 Zn4 Ru4'
_cell_volume 389.54224900
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.25000000 0.75000000 1.0
La La1 1 0.75000000 0.25000000 0.25000000 1.0
La La2 1 0.75000000 0.75000000 0.25000000 1.0
La La3 1 0.75000000 0.75000000 0.75000000 1.0
La La4 1 0.25000000 0.25000000 0.25000000 1.0
La La5 1 0.25000000 0.25000000 0.75000000 1.0
La La6 1 0.25000000 0.75000000 0.75000000 1.0
La La7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.472329810505259,
3.1624147367110162,
7.746302459999999
],
[
1.490776603501753,
1.0541382455703387,
2.5821008200000004
],
[
0,
0,
0
],
[
2.9815532070035053,
2.108276491140678,
5.16420164
]
] |
[
[
4.47232981050526,
0,
2.5821008200000004
],
[
1.4907766035017525,
4.216552982281355,
2.58210082
],
[
0,
0,
5.164201639999999
]
] |
[
57,
57,
30,
44
] |
[
1,
1,
1
] | -0.232104
| 0
| 0.058006
| 225
| 225
|
[
"La",
"Zn",
"Ru"
] |
mp-1025051
|
mp-1025051
|
YbB2Rh3
|
# generated using pymatgen
data_YbB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57108513
_cell_length_b 5.57108513
_cell_length_c 2.93068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998969
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbB2Rh3
_chemical_formula_sum 'Yb1 B2 Rh3'
_cell_volume 78.77334001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57108513
_cell_length_b 5.57108513
_cell_length_c 2.93068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbB2Rh3
_chemical_formula_sum 'Yb1 B2 Rh3'
_cell_volume 78.77333178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.465342,
0,
8.972631949780904e-17
],
[
1.4653420000000006,
1.6082339168219273,
2.7855422756088632
],
[
1.4653420000000013,
3.2164678336438546,
-5.78782274580841e-7
],
[
1.8471702103491352e-15,
4.824701750465781,
-8.68173411383566e-7
],
[
2.9306840000000007,
2.4123508752328906,
-1.3927717165867055
],
[
2.9306840000000007,
2.4123508752328906,
1.3927708484132946
]
] |
[
[
2.930684,
0,
1.7945263899561809e-16
],
[
1.8471702103491352e-15,
4.824701750465781,
-2.7855434331734115
],
[
0,
0,
5.57108513
]
] |
[
70,
5,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.708869
| 0
| 0
| 191
| 191
|
[
"B",
"Rh",
"Yb"
] |
mp-1079775
|
mp-1079775
|
KCrO2
|
# generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11834208
_cell_length_b 3.11834208
_cell_length_c 12.02746200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99452784
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrO2
_chemical_formula_sum 'K2 Cr2 O4'
_cell_volume 101.29221791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66670200 0.33329800 0.75000000 1
K K1 1 0.33329800 0.66670200 0.25000000 1
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.66665700 0.33334300 0.08613800 1
O O5 1 0.33334300 0.66665700 0.91386200 1
O O6 1 0.33334300 0.66665700 0.58613800 1
O O7 1 0.66665700 0.33334300 0.41386200 1
|
# generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11834208
_cell_length_b 3.11834208
_cell_length_c 12.02746200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrO2
_chemical_formula_sum 'K2 Cr2 O4'
_cell_volume 101.28663330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
K K1 1 0.33333333 0.66666667 0.25000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.66666667 0.33333333 0.08613800 1.0
O O5 1 0.33333333 0.66666667 0.91386200 1.0
O O6 1 0.33333333 0.66666667 0.58613800 1.0
O O7 1 0.66666667 0.33333333 0.41386200 1.0
|
[
[
0.00006177217311845663,
1.8004749058184686,
3.0068655
],
[
1.559312098393179,
0.9001420277392259,
9.0205965
],
[
0,
0,
6.013731
],
[
0,
0,
0
],
[
0.0001719535932786901,
1.8004749058184681,
10.991440478244
],
[
1.5592570167966393,
0.9002374529092343,
1.0360215217560007
],
[
1.5592570167966393,
0.9002374529092343,
4.977709478244
],
[
0.0001719535932786901,
1.8004749058184681,
7.049752521756001
]
] |
[
[
3.11834208,
0,
1.90943382345925e-16
],
[
-1.5589131096100821,
2.7007123587277024,
1.90943382345925e-16
],
[
0,
0,
12.027462
]
] |
[
19,
19,
24,
24,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.123928
| 3.0582
| 0
| 194
| 194
|
[
"Cr",
"K",
"O"
] |
mp-1206146
|
mp-1206146
|
Rb3DyF6
|
# generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86258869
_cell_length_b 6.86258869
_cell_length_c 6.86258869
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyF6
_chemical_formula_sum 'Rb3 Dy1 F6'
_cell_volume 228.53299589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77531200 0.77531200 0.22468800 1
F F5 1 0.22468800 0.22468800 0.77531200 1
F F6 1 0.77531200 0.22468800 0.77531200 1
F F7 1 0.22468800 0.77531200 0.22468800 1
F F8 1 0.22468800 0.77531200 0.77531200 1
F F9 1 0.77531200 0.22468800 0.22468800 1
|
# generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70516600
_cell_length_b 9.70516600
_cell_length_c 9.70516600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyF6
_chemical_formula_sum 'Rb12 Dy4 F24'
_cell_volume 914.13198311
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy12 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy13 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy14 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.77531200 0.00000000 0.00000000 1.0
F F17 1 0.72468800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.27531200 1.0
F F19 1 0.00000000 0.50000000 0.72468800 1.0
F F20 1 0.00000000 0.77531200 0.00000000 1.0
F F21 1 0.00000000 0.22468800 0.00000000 1.0
F F22 1 0.77531200 0.50000000 0.50000000 1.0
F F23 1 0.72468800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.77531200 1.0
F F25 1 0.00000000 0.00000000 0.22468800 1.0
F F26 1 0.00000000 0.27531200 0.50000000 1.0
F F27 1 0.00000000 0.72468800 0.50000000 1.0
F F28 1 0.27531200 0.00000000 0.50000000 1.0
F F29 1 0.22468800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.77531200 1.0
F F31 1 0.50000000 0.50000000 0.22468800 1.0
F F32 1 0.50000000 0.77531200 0.50000000 1.0
F F33 1 0.50000000 0.22468800 0.50000000 1.0
F F34 1 0.27531200 0.50000000 0.00000000 1.0
F F35 1 0.22468800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.27531200 1.0
F F37 1 0.50000000 0.00000000 0.72468800 1.0
F F38 1 0.50000000 0.27531200 0.00000000 1.0
F F39 1 0.50000000 0.72468800 0.00000000 1.0
|
[
[
1.9810587137545905,
1.4008200504245703,
3.431294345000001
],
[
5.943176141263772,
4.20246015127371,
10.293883035
],
[
3.962117427509181,
2.80164010084914,
6.862588690000002
],
[
0,
0,
0
],
[
6.143754373913998,
4.344290379739096,
6.862588690000001
],
[
1.7804804811043657,
1.2589898219591833,
6.86258869
],
[
5.05293590071159,
1.2589898219591826,
4.9732356725787215
],
[
2.8712989543067735,
4.344290379739098,
8.751941707421281
],
[
5.05293590071159,
1.2589898219591826,
8.751941707421281
],
[
2.8712989543067735,
4.344290379739098,
4.973235672578721
]
] |
[
[
5.943176141263772,
0,
3.431294345000001
],
[
1.9810587137545905,
5.603280201698281,
3.4312943450000004
],
[
0,
0,
6.862588689999999
]
] |
[
37,
37,
37,
66,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.537478
| 5.906
| 0
| 225
| 225
|
[
"Dy",
"F",
"Rb"
] |
mp-756569
|
mp-756569
|
Li3CrO4
|
# generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83664600
_cell_length_b 4.95354500
_cell_length_c 5.09157855
_cell_angle_alpha 70.05007760
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrO4
_chemical_formula_sum 'Li6 Cr2 O8'
_cell_volume 138.37438366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63190500 0.25000000 0.00000000 1
Li Li1 1 0.36809500 0.75000000 0.00000000 1
Li Li2 1 0.38615000 0.25000000 0.50000000 1
Li Li3 1 0.87954200 0.25000000 0.50000000 1
Li Li4 1 0.61385000 0.75000000 0.50000000 1
Li Li5 1 0.12045800 0.75000000 0.50000000 1
Cr Cr6 1 0.15485800 0.25000000 0.00000000 1
Cr Cr7 1 0.84514200 0.75000000 0.00000000 1
O O8 1 0.35618800 0.02524900 0.23720900 1
O O9 1 0.10553200 0.48964400 0.21620600 1
O O10 1 0.64381200 0.52524900 0.23720900 1
O O11 1 0.89446800 0.98964400 0.21620600 1
O O12 1 0.10553200 0.01035600 0.78379400 1
O O13 1 0.35618800 0.47475100 0.76279100 1
O O14 1 0.89446800 0.51035600 0.78379400 1
O O15 1 0.64381200 0.97475100 0.76279100 1
|
# generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95354500
_cell_length_b 5.83664600
_cell_length_c 5.09157855
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94992240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrO4
_chemical_formula_sum 'Li6 Cr2 O8'
_cell_volume 138.37438367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.63190500 0.00000000 1.0
Li Li1 1 0.25000000 0.36809500 0.00000000 1.0
Li Li2 1 0.75000000 0.38615000 0.50000000 1.0
Li Li3 1 0.75000000 0.87954200 0.50000000 1.0
Li Li4 1 0.25000000 0.61385000 0.50000000 1.0
Li Li5 1 0.25000000 0.12045800 0.50000000 1.0
Cr Cr6 1 0.75000000 0.15485800 0.00000000 1.0
Cr Cr7 1 0.25000000 0.84514200 0.00000000 1.0
O O8 1 0.97475100 0.35618800 0.23720900 1.0
O O9 1 0.51035600 0.10553200 0.21620600 1.0
O O10 1 0.47475100 0.64381200 0.23720900 1.0
O O11 1 0.01035600 0.89446800 0.21620600 1.0
O O12 1 0.98964400 0.10553200 0.78379400 1.0
O O13 1 0.52524900 0.35618800 0.76279100 1.0
O O14 1 0.48964400 0.89446800 0.78379400 1.0
O O15 1 0.02524900 0.64381200 0.76279100 1.0
|
[
[
3.71515875,
1.3144396539735944e-17,
2.14844020937
],
[
1.23838625,
2.051104514921477e-17,
3.6882057906299996
],
[
2.8465387497619132,
2.3930195001068024,
3.5828251471000003
],
[
2.846538749761913,
2.393019500106803,
0.7030707038680001
],
[
0.36976624976191297,
2.393019500106803,
2.2538208529
],
[
0.3697662497619131,
2.3930195001068024,
5.133575296132
],
[
1.977918749523826,
4.786039000213606,
4.932794673732001
],
[
-0.4988537504761741,
4.786039000213606,
0.9038513262680014
],
[
4.416383979022047,
1.135291525201669,
3.757702734552
],
[
2.1524697004770483,
1.0347703480801826,
5.2206930743280004
],
[
1.9396114790220476,
1.135291525201669,
2.078943265448
],
[
-0.32430279952295155,
1.0347703480801829,
0.6159529256719999
],
[
3.5406077990467777,
3.751268652133423,
5.2206930743280004
],
[
1.276693520501779,
3.650747475011936,
3.757702734552
],
[
1.0638352990467779,
3.7512686521334224,
0.6159529256720001
],
[
-1.2000789794982214,
3.650747475011936,
2.0789432654480007
]
] |
[
[
4.953545,
0,
3.033171514341188e-16
],
[
-1.737240000476174,
4.786039000213606,
3.1176926869324113e-16
],
[
0,
0,
5.836646
]
] |
[
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.104567
| 0.4825
| 0.075593
| 13
| 13
|
[
"Cr",
"Li",
"O"
] |
mp-1406
|
mp-1406
|
MnTe
|
# generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07998067
_cell_length_b 4.07998067
_cell_length_c 4.07998067
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTe
_chemical_formula_sum 'Mn1 Te1'
_cell_volume 48.02410935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76996400
_cell_length_b 5.76996400
_cell_length_c 5.76996400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTe
_chemical_formula_sum 'Mn4 Te4'
_cell_volume 192.09643716
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3555779381129693,
1.6656451336531057,
4.079980669999999
]
] |
[
[
3.5333669071694547,
0,
2.0399903350000006
],
[
1.1777889690564847,
3.3312902673062124,
2.039990335
],
[
0,
0,
4.079980669999999
]
] |
[
25,
52
] |
[
1,
1,
1
] | -0.247609
| 0
| 0.055785
| 225
| 225
|
[
"Mn",
"Te"
] |
mp-1188623
|
mp-1188623
|
NaPb2IO6
|
# generated using pymatgen
data_NaPb2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10727776
_cell_length_b 5.81906000
_cell_length_c 8.37738619
_cell_angle_alpha 90.00000000
_cell_angle_beta 88.13607625
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPb2IO6
_chemical_formula_sum 'Na2 Pb4 I2 O12'
_cell_volume 297.56318295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.51158200 0.97710800 0.75978200 1
Pb Pb3 1 0.98841800 0.47710800 0.74021800 1
Pb Pb4 1 0.48841800 0.02289200 0.24021800 1
Pb Pb5 1 0.01158200 0.52289200 0.25978200 1
I I6 1 0.50000000 0.50000000 0.00000000 1
I I7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.41910600 0.54241200 0.78381800 1
O O9 1 0.08089400 0.04241200 0.71618200 1
O O10 1 0.58089400 0.45758800 0.21618200 1
O O11 1 0.91910600 0.95758800 0.28381800 1
O O12 1 0.79951700 0.25049500 0.52722500 1
O O13 1 0.70048300 0.75049500 0.97277500 1
O O14 1 0.20048300 0.74950500 0.47277500 1
O O15 1 0.29951700 0.24950500 0.02722500 1
O O16 1 0.77631500 0.78507000 0.56759000 1
O O17 1 0.72368500 0.28507000 0.93241000 1
O O18 1 0.22368500 0.21493000 0.43241000 1
O O19 1 0.27631500 0.71493000 0.06759000 1
|
# generated using pymatgen
data_NaPb2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10727776
_cell_length_b 5.81906000
_cell_length_c 10.20544940
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87118772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPb2IO6
_chemical_formula_sum 'Na2 Pb4 I2 O12'
_cell_volume 297.56318274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.72863600 0.02289200 0.24021800 1.0
Pb Pb3 1 0.27136400 0.52289200 0.25978200 1.0
Pb Pb4 1 0.27136400 0.97710800 0.75978200 1.0
Pb Pb5 1 0.72863600 0.47710800 0.74021800 1.0
I I6 1 0.50000000 0.50000000 0.00000000 1.0
I I7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.79707600 0.45758800 0.21618200 1.0
O O9 1 0.20292400 0.95758800 0.28381800 1.0
O O10 1 0.20292400 0.54241200 0.78381800 1.0
O O11 1 0.79707600 0.04241200 0.71618200 1.0
O O12 1 0.67325800 0.74950500 0.47277500 1.0
O O13 1 0.32674200 0.24950500 0.02722500 1.0
O O14 1 0.32674200 0.25049500 0.52722500 1.0
O O15 1 0.67325800 0.75049500 0.97277500 1.0
O O16 1 0.65609500 0.21493000 0.43241000 1.0
O O17 1 0.34390500 0.71493000 0.06759000 1.0
O O18 1 0.34390500 0.78507000 0.56759000 1.0
O O19 1 0.65609500 0.28507000 0.93241000 1.0
|
[
[
2.90953,
3.0520231812140803,
4.089370837778672
],
[
0,
0,
0
],
[
5.685850078480001,
3.1227202461837233,
1.9107759978018175
],
[
2.7763200784799995,
6.033349297458517,
1.9799503255341981
],
[
0.1332099215199998,
2.9813261162444373,
6.267965677755526
],
[
3.0427399215200004,
0.07069706496964295,
6.1987913500231455
],
[
2.90953,
3.0520231812140803,
-0.099322257221328
],
[
0,
0,
4.188693095
],
[
3.15632797272,
2.558242454771817,
1.727786993456576
],
[
0.24679797271999998,
0.4937807264422636,
2.361583844322096
],
[
2.66273202728,
3.545803907656344,
6.450954682100767
],
[
5.57226202728,
5.610265635985898,
5.817157831235248
],
[
1.4576454347,
4.880288835549476,
3.8017990897236
],
[
4.3671754347,
4.275780708092765,
0.08892723361241546
],
[
4.3614145653000005,
1.2237575268786849,
4.376942585833743
],
[
1.4518845652999999,
1.8282656543353952,
8.089814441944927
],
[
4.568369434200001,
4.738662751848417,
3.468254846188349
],
[
1.6588394342000001,
4.417406791793824,
0.4224714771476666
],
[
1.2506905658,
1.365383610579743,
4.710486829368994
],
[
4.1602205657999995,
1.6866395706343371,
7.756270198409677
]
] |
[
[
5.81906,
0,
3.563146601523199e-16
],
[
-3.7376504197973456e-16,
6.104046362428161,
-0.19864451444265635
],
[
0,
0,
8.37738619
]
] |
[
11,
11,
82,
82,
82,
82,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.377879
| 2.5486
| 0
| 14
| 14
|
[
"I",
"Na",
"O",
"Pb"
] |
mp-553308
|
mp-553308
|
CsNdO2
|
# generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70588787
_cell_length_b 3.70588787
_cell_length_c 13.87653200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdO2
_chemical_formula_sum 'Cs2 Nd2 O4'
_cell_volume 165.04262878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Nd Nd2 1 0.00000000 0.00000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.33333300 0.66666700 0.08510900 1
O O5 1 0.66666700 0.33333300 0.91489100 1
O O6 1 0.33333300 0.66666700 0.41489100 1
O O7 1 0.66666700 0.33333300 0.58510900 1
|
# generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70588787
_cell_length_b 3.70588787
_cell_length_c 13.87653200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdO2
_chemical_formula_sum 'Cs2 Nd2 O4'
_cell_volume 165.04262500
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.75000000 1.0
Nd Nd2 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.33333333 0.66666667 0.08510900 1.0
O O5 1 0.66666667 0.33333333 0.91489100 1.0
O O6 1 0.33333333 0.66666667 0.41489100 1.0
O O7 1 0.66666667 0.33333333 0.58510900 1.0
|
[
[
3.069438036675857e-16,
2.13959533410589,
10.407399
],
[
1.852944000536936,
1.069797667052945,
3.4691330000000007
],
[
0,
0,
6.938266
],
[
0,
0,
0
],
[
1.852944000536936,
1.069797667052945,
12.695514238012
],
[
3.069438036675857e-16,
2.13959533410589,
1.1810177619879987
],
[
1.852944000536936,
1.069797667052945,
8.119283761988001
],
[
3.069438036675857e-16,
2.13959533410589,
5.757248238012
]
] |
[
[
3.705888001073871,
0,
1.0497926310205468e-15
],
[
-1.852944000536935,
3.2093930011588347,
2.269201858997251e-16
],
[
0,
0,
13.876532
]
] |
[
55,
55,
60,
60,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.849708
| 2.9366
| 0
| 194
| 194
|
[
"Cs",
"Nd",
"O"
] |
mp-4627
|
mp-4627
|
CoAsS
|
# generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57938900
_cell_length_b 5.58590300
_cell_length_c 5.59044200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co4 As4 S4'
_cell_volume 174.23130030
_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
Co Co0 1 0.50138800 0.49337100 0.23908500 1
Co Co1 1 0.50138800 0.99337100 0.76091500 1
Co Co2 1 0.00138800 0.00662900 0.23908500 1
Co Co3 1 0.00138800 0.50662900 0.76091500 1
As As4 1 0.38308900 0.87889800 0.37058000 1
As As5 1 0.88308900 0.62110200 0.37058000 1
As As6 1 0.38308900 0.37889800 0.62942000 1
As As7 1 0.88308900 0.12110200 0.62942000 1
S S8 1 0.62252300 0.11871100 0.12932000 1
S S9 1 0.12252300 0.38128900 0.12932000 1
S S10 1 0.12252300 0.88128900 0.87068000 1
S S11 1 0.62252300 0.61871100 0.87068000 1
|
# generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57938900
_cell_length_b 5.58590300
_cell_length_c 5.59044200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co4 As4 S4'
_cell_volume 174.23130030
_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
Co Co0 1 0.50138800 0.49337100 0.23908500 1.0
Co Co1 1 0.50138800 0.99337100 0.76091500 1.0
Co Co2 1 0.00138800 0.00662900 0.23908500 1.0
Co Co3 1 0.00138800 0.50662900 0.76091500 1.0
As As4 1 0.38308900 0.87889800 0.37058000 1.0
As As5 1 0.88308900 0.62110200 0.37058000 1.0
As As6 1 0.38308900 0.37889800 0.62942000 1.0
As As7 1 0.88308900 0.12110200 0.62942000 1.0
S S8 1 0.62252300 0.11871100 0.12932000 1.0
S S9 1 0.12252300 0.38128900 0.12932000 1.0
S S10 1 0.12252300 0.88128900 0.87068000 1.0
S S11 1 0.62252300 0.61871100 0.87068000 1.0
|
[
[
2.797438691932,
2.755922549013,
1.3365908255700003
],
[
2.7974386919319993,
5.548874049013,
4.253851174430001
],
[
0.007744191931999997,
0.037028950987,
1.33659082557
],
[
0.007744191931999826,
2.829980450987,
4.25385117443
],
[
2.1374025526209994,
4.909438974894,
2.071705996360001
],
[
4.927097052621,
3.469415525106,
2.071705996360001
],
[
2.137402552621,
2.116487474894,
3.5187360036400004
],
[
4.927097052621,
0.676464025106,
3.5187360036400004
],
[
3.4732979784470004,
0.663108131033,
0.7229559594400002
],
[
0.6836034784469999,
2.1298433689669998,
0.7229559594400001
],
[
0.6836034784469996,
4.922794868967,
4.867486040560001
],
[
3.4732979784470004,
3.4560596310330003,
4.867486040560001
]
] |
[
[
5.579389,
0,
3.4163904400239757e-16
],
[
-3.420379114648799e-16,
5.585903,
3.420379114648799e-16
],
[
0,
0,
5.590442
]
] |
[
27,
27,
27,
27,
33,
33,
33,
33,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.616296
| 0.8586
| 0.000569
| 29
| 29
|
[
"Co",
"As",
"S"
] |
mp-571641
|
mp-571641
|
PrCdPd
|
# generated using pymatgen
data_PrCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78208089
_cell_length_b 7.78208089
_cell_length_c 4.09141500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000755
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdPd
_chemical_formula_sum 'Pr3 Cd3 Pd3'
_cell_volume 214.58314835
_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
Pr Pr0 1 0.40944500 0.40944500 0.50000000 1
Pr Pr1 1 0.00000000 0.59055500 0.50000000 1
Pr Pr2 1 0.59055500 0.00000000 0.50000000 1
Cd Cd3 1 0.74982600 0.74982600 0.00000000 1
Cd Cd4 1 0.25017400 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.25017400 0.00000000 1
Pd Pd6 1 0.66666700 0.33333300 0.00000000 1
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1
Pd Pd8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_PrCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78208089
_cell_length_b 7.78208089
_cell_length_c 4.09141500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdPd
_chemical_formula_sum 'Pr3 Cd3 Pd3'
_cell_volume 214.58316477
_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
Pr Pr0 1 0.40944500 0.40944500 0.50000000 1.0
Pr Pr1 1 0.00000000 0.59055500 0.50000000 1.0
Pr Pr2 1 0.59055500 0.00000000 0.50000000 1.0
Cd Cd3 1 0.74982600 0.74982600 0.00000000 1.0
Cd Cd4 1 0.25017400 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.25017400 0.00000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
2.045707500000001,
3.980033158039063,
5.484208024461402
],
[
2.0457075,
3.4589082796023233e-16,
4.595746779993951
],
[
2.0457075000000007,
2.759446074274714,
1.5931674186217564
],
[
4.0914150000000005,
1.6860424774648672,
6.808643959886373
],
[
1.934742978162152e-15,
5.053436754848911,
2.9176039586158766
],
[
2.5802559235904757e-15,
6.739479232313778,
-1.9441652523480306
],
[
4.0914150000000005,
2.2464930774379264,
3.891040741025703
],
[
2.0457075,
0,
1.252634570933367e-16
],
[
4.091415000000001,
4.492986154875853,
5.920514061270943e-7
]
] |
[
[
4.091415,
0,
2.505269141866734e-16
],
[
2.5802559235904757e-15,
6.739479232313778,
-3.8910395569228906
],
[
0,
0,
7.78208089
]
] |
[
59,
59,
59,
48,
48,
48,
46,
46,
46
] |
[
1,
1,
1
] | -0.662234
| 0
| 0
| 189
| 189
|
[
"Cd",
"Pd",
"Pr"
] |
mp-978100
|
mp-978100
|
Pr2InAg
|
# generated using pymatgen
data_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46604573
_cell_length_b 5.46604573
_cell_length_c 5.46604573
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InAg
_chemical_formula_sum 'Pr2 In1 Ag1'
_cell_volume 115.47947048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73015600
_cell_length_b 7.73015600
_cell_length_c 7.73015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InAg
_chemical_formula_sum 'Pr8 In4 Ag4'
_cell_volume 461.91788262
_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 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.733734460427457,
3.3472557373046974,
8.199068595
],
[
1.577911486809154,
1.1157519124348987,
2.733022865
],
[
3.155822973618306,
2.231503824869798,
5.466045729999999
],
[
0,
0,
0
]
] |
[
[
4.733734460427457,
0,
2.7330228649999997
],
[
1.5779114868091513,
4.4630076497395965,
2.7330228649999992
],
[
0,
0,
5.466045729999999
]
] |
[
59,
59,
49,
47
] |
[
1,
1,
1
] | -0.360291
| 0
| 0.007233
| 225
| 225
|
[
"Pr",
"In",
"Ag"
] |
mp-1224341
|
mp-1224341
|
Hf2Sb3Te
|
# generated using pymatgen
data_Hf2Sb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69228900
_cell_length_b 5.64196542
_cell_length_c 7.94313739
_cell_angle_alpha 86.98888758
_cell_angle_beta 76.56040328
_cell_angle_gamma 109.09992403
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Sb3Te
_chemical_formula_sum 'Hf2 Sb3 Te1'
_cell_volume 150.58285550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03446300 0.87971000 0.81078500 1
Hf Hf1 1 0.96815000 0.12316600 0.18686600 1
Sb Sb2 1 0.61735100 0.76322000 0.52851700 1
Sb Sb3 1 0.38376700 0.23820100 0.47066700 1
Sb Sb4 1 0.29149300 0.69893000 0.11594400 1
Te Te5 1 0.70477700 0.29677400 0.88722100 1
|
# generated using pymatgen
data_Hf2Sb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66274307
_cell_length_b 3.69228900
_cell_length_c 8.75122725
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.05879393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Sb3Te
_chemical_formula_sum 'Hf4 Sb6 Te2'
_cell_volume 301.16571106
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84524800 0.00000000 0.81078500 1.0
Hf Hf1 1 0.15501650 0.00000000 0.18686600 1.0
Hf Hf2 1 0.34524800 0.50000000 0.81078500 1.0
Hf Hf3 1 0.65501650 0.50000000 0.18686600 1.0
Sb Sb4 1 0.64586900 0.50000000 0.52851700 1.0
Sb Sb5 1 0.35443450 0.50000000 0.47066700 1.0
Sb Sb6 1 0.40743750 0.00000000 0.11594400 1.0
Sb Sb7 1 0.14586900 0.00000000 0.52851700 1.0
Sb Sb8 1 0.85443450 0.00000000 0.47066700 1.0
Sb Sb9 1 0.90743750 0.50000000 0.11594400 1.0
Te Te10 1 0.59199800 0.00000000 0.88722100 1.0
Te Te11 1 0.09199800 0.50000000 0.88722100 1.0
|
[
[
1.9828386566198604,
4.643934824614697,
7.5886337774575665
],
[
3.234291247323522,
0.650185716438933,
2.351634877321814
],
[
4.305455433824824,
4.028991300363107,
5.8122285784896714
],
[
0.909170476356352,
1.2574483854429817,
4.138502734371669
],
[
3.2618250717264345,
3.6896083561263944,
2.2364118595991647
],
[
1.9466472748470245,
1.5666516393359198,
7.740086362913634
]
] |
[
[
3.591177462155181,
0,
0.858162277678106
],
[
1.6222313840003637,
5.278938314461239,
1.1545326775288414
],
[
0,
0,
7.94313739
]
] |
[
72,
72,
51,
51,
51,
52
] |
[
1,
1,
1
] | -0.673388
| 0
| 0.000634
| 8
| 8
|
[
"Hf",
"Sb",
"Te"
] |
mp-1103303
|
mp-1103303
|
Pr2In8Co
|
# generated using pymatgen
data_Pr2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70149900
_cell_length_b 4.70149900
_cell_length_c 12.38498900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2In8Co
_chemical_formula_sum 'Pr2 In8 Co1'
_cell_volume 273.75894677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.69537700 1
Pr Pr1 1 0.00000000 0.00000000 0.30462300 1
In In2 1 0.50000000 0.00000000 0.88356400 1
In In3 1 0.00000000 0.50000000 0.88356400 1
In In4 1 0.50000000 0.00000000 0.11643600 1
In In5 1 0.00000000 0.50000000 0.11643600 1
In In6 1 0.50000000 0.00000000 0.50000000 1
In In7 1 0.00000000 0.50000000 0.50000000 1
In In8 1 0.50000000 0.50000000 0.69750000 1
In In9 1 0.50000000 0.50000000 0.30250000 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70149900
_cell_length_b 4.70149900
_cell_length_c 12.38498900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2In8Co
_chemical_formula_sum 'Pr2 In8 Co1'
_cell_volume 273.75894677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.69537700 1.0
Pr Pr1 1 0.00000000 0.00000000 0.30462300 1.0
In In2 1 0.50000000 0.00000000 0.88356400 1.0
In In3 1 0.00000000 0.50000000 0.88356400 1.0
In In4 1 0.50000000 0.00000000 0.11643600 1.0
In In5 1 0.00000000 0.50000000 0.11643600 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
In In8 1 0.50000000 0.50000000 0.69750000 1.0
In In9 1 0.50000000 0.50000000 0.30250000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
8.612236495852999
],
[
0,
0,
3.7727525041469994
],
[
2.3507495,
0,
10.942930420796
],
[
-1.4394189253861206e-16,
2.3507495,
10.942930420796
],
[
2.3507495,
0,
1.442058579204
],
[
-1.4394189253861206e-16,
2.3507495,
1.442058579204
],
[
2.3507495,
0,
6.1924945
],
[
-1.4394189253861206e-16,
2.3507495,
6.1924945
],
[
2.3507495,
2.3507495,
8.6385298275
],
[
2.3507495,
2.3507495,
3.7464591725
],
[
0,
0,
0
]
] |
[
[
4.701499,
0,
2.878837850772241e-16
],
[
-2.878837850772241e-16,
4.701499,
2.878837850772241e-16
],
[
0,
0,
12.384989
]
] |
[
59,
59,
49,
49,
49,
49,
49,
49,
49,
49,
27
] |
[
1,
1,
1
] | -0.333088
| 0
| 0.00889
| 123
| 123
|
[
"Co",
"In",
"Pr"
] |
mp-975411
|
mp-975411
|
RbBr3
|
# generated using pymatgen
data_RbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23692816
_cell_length_b 8.23692816
_cell_length_c 8.23692816
_cell_angle_alpha 148.42036867
_cell_angle_beta 148.42036867
_cell_angle_gamma 45.26519835
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBr3
_chemical_formula_sum 'Rb1 Br3'
_cell_volume 152.77066396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 0.75000000 0.25000000 0.50000000 1
Br Br2 1 0.25000000 0.75000000 0.50000000 1
Br Br3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_RbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48268800
_cell_length_b 4.48268800
_cell_length_c 15.20522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBr3
_chemical_formula_sum 'Rb2 Br6'
_cell_volume 305.54132815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.50000000 0.00000000 0.75000000 1.0
Br Br3 1 0.00000000 0.50000000 0.75000000 1.0
Br Br4 1 0.50000000 0.50000000 0.00000000 1.0
Br Br5 1 0.00000000 0.50000000 0.25000000 1.0
Br Br6 1 0.50000000 0.00000000 0.25000000 1.0
Br Br7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.1489227097696655,
1.074931707198584,
2.898683397097585
],
[
0.8196882520542458,
3.2247951215957515,
2.898683396925223
],
[
1.9843054809119556,
2.149863414397168,
-1.2197806829885958
]
] |
[
[
4.313539938627375,
0,
-1.2197806828162332
],
[
-0.3449289768034642,
4.299726828794336,
-1.2197806831609583
],
[
0,
0,
8.23692816
]
] |
[
37,
35,
35,
35
] |
[
1,
1,
1
] | -1.014667
| 0
| 0
| 139
| 139
|
[
"Br",
"Rb"
] |
mp-979259
|
mp-979259
|
V2ReMo
|
# generated using pymatgen
data_V2ReMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32279973
_cell_length_b 4.32279973
_cell_length_c 4.32279973
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ReMo
_chemical_formula_sum 'V2 Re1 Mo1'
_cell_volume 57.11896745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_V2ReMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11336201
_cell_length_b 6.11336201
_cell_length_c 6.11336201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ReMo
_chemical_formula_sum 'V8 Re4 Mo4'
_cell_volume 228.47587041
_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 0.75000000 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.75000000 0.75000000 0.25000000 1.0
V V3 1 0.75000000 0.75000000 0.75000000 1.0
V V4 1 0.25000000 0.25000000 0.25000000 1.0
V V5 1 0.25000000 0.25000000 0.75000000 1.0
V V6 1 0.25000000 0.75000000 0.75000000 1.0
V V7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.743654381652512,
2.6471633996852217,
6.484199595
],
[
1.2478847938841722,
0.8823877998950732,
2.1613998650000013
],
[
0,
0,
0
],
[
2.4957695877683412,
1.764775599790148,
4.32279973
]
] |
[
[
3.743654381652512,
0,
2.1613998650000004
],
[
1.2478847938841706,
3.529551199580296,
2.161399865
],
[
0,
0,
4.322799729999999
]
] |
[
23,
23,
75,
42
] |
[
1,
1,
1
] | -0.275905
| 0
| 0
| 225
| 225
|
[
"Mo",
"Re",
"V"
] |
mp-1105613
|
mp-1105613
|
Li4SiPt3
|
# generated using pymatgen
data_Li4SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82148268
_cell_length_b 6.82148268
_cell_length_c 6.82148248
_cell_angle_alpha 61.62859881
_cell_angle_beta 61.62859881
_cell_angle_gamma 61.62860348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SiPt3
_chemical_formula_sum 'Li8 Si2 Pt6'
_cell_volume 232.64891959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27510200 0.27510200 0.27510200 1
Li Li1 1 0.72489800 0.72489800 0.72489800 1
Li Li2 1 0.55712500 0.84445400 0.34259400 1
Li Li3 1 0.34259400 0.55712500 0.84445400 1
Li Li4 1 0.84445400 0.34259400 0.55712500 1
Li Li5 1 0.65740600 0.15554600 0.44287500 1
Li Li6 1 0.15554600 0.44287500 0.65740600 1
Li Li7 1 0.44287500 0.65740600 0.15554600 1
Si Si8 1 0.89912800 0.89912800 0.89912800 1
Si Si9 1 0.10087200 0.10087200 0.10087200 1
Pt Pt10 1 0.89188300 0.50000000 0.10811700 1
Pt Pt11 1 0.10811700 0.89188300 0.50000000 1
Pt Pt12 1 0.50000000 0.10811700 0.89188300 1
Pt Pt13 1 0.26364500 0.00000000 0.73635500 1
Pt Pt14 1 0.73635500 0.26364500 0.00000000 1
Pt Pt15 1 0.00000000 0.73635500 0.26364500 1
|
# generated using pymatgen
data_Li4SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98870771
_cell_length_b 6.98870771
_cell_length_c 16.50053100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SiPt3
_chemical_formula_sum 'Li24 Si6 Pt18'
_cell_volume 697.94677746
_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
Li Li0 1 0.33333333 0.66666667 0.94176867 1.0
Li Li1 1 0.33333333 0.66666667 0.39156467 1.0
Li Li2 1 0.30906733 0.90546367 0.24805767 1.0
Li Li3 1 0.09453633 0.40360367 0.24805767 1.0
Li Li4 1 0.59639633 0.69093267 0.24805767 1.0
Li Li5 1 0.57213033 0.64240067 0.08527567 1.0
Li Li6 1 0.07027033 0.42786967 0.08527567 1.0
Li Li7 1 0.35759933 0.92972967 0.08527567 1.0
Li Li8 1 0.00000000 0.00000000 0.27510200 1.0
Li Li9 1 1.00000000 0.00000000 0.72489800 1.0
Li Li10 1 0.97573400 0.23879700 0.58139100 1.0
Li Li11 1 0.76120300 0.73693700 0.58139100 1.0
Li Li12 1 0.26306300 0.02426600 0.58139100 1.0
Li Li13 1 0.23879700 0.97573400 0.41860900 1.0
Li Li14 1 0.73693700 0.76120300 0.41860900 1.0
Li Li15 1 0.02426600 0.26306300 0.41860900 1.0
Li Li16 1 0.66666667 0.33333333 0.60843533 1.0
Li Li17 1 0.66666667 0.33333333 0.05823133 1.0
Li Li18 1 0.64240067 0.57213033 0.91472433 1.0
Li Li19 1 0.42786967 0.07027033 0.91472433 1.0
Li Li20 1 0.92972967 0.35759933 0.91472433 1.0
Li Li21 1 0.90546367 0.30906733 0.75194233 1.0
Li Li22 1 0.40360367 0.09453633 0.75194233 1.0
Li Li23 1 0.69093267 0.59639633 0.75194233 1.0
Si Si24 1 0.33333333 0.66666667 0.56579467 1.0
Si Si25 1 0.33333333 0.66666667 0.76753867 1.0
Si Si26 1 0.00000000 0.00000000 0.89912800 1.0
Si Si27 1 1.00000000 0.00000000 0.10087200 1.0
Si Si28 1 0.66666667 0.33333333 0.23246133 1.0
Si Si29 1 0.66666667 0.33333333 0.43420533 1.0
Pt Pt30 1 0.72521633 0.05854967 0.16666667 1.0
Pt Pt31 1 0.94145033 0.66666667 0.16666667 1.0
Pt Pt32 1 0.33333333 0.27478367 0.16666667 1.0
Pt Pt33 1 0.26364500 0.26364500 0.00000000 1.0
Pt Pt34 1 0.40302167 0.33333333 0.33333333 1.0
Pt Pt35 1 0.00000000 0.73635500 0.00000000 1.0
Pt Pt36 1 0.39188300 0.39188300 0.50000000 1.0
Pt Pt37 1 0.60811700 0.00000000 0.50000000 1.0
Pt Pt38 1 1.00000000 0.60811700 0.50000000 1.0
Pt Pt39 1 0.93031167 0.59697833 0.33333333 1.0
Pt Pt40 1 0.06968833 0.66666667 0.66666667 1.0
Pt Pt41 1 0.66666667 0.06968833 0.33333333 1.0
Pt Pt42 1 0.05854967 0.72521633 0.83333333 1.0
Pt Pt43 1 0.27478367 0.33333333 0.83333333 1.0
Pt Pt44 1 0.66666667 0.94145033 0.83333333 1.0
Pt Pt45 1 0.59697833 0.93031167 0.66666667 1.0
Pt Pt46 1 0.73635500 0.00000000 0.00000000 1.0
Pt Pt47 1 0.33333333 0.40302167 0.66666667 1.0
|
[
[
5.752445684483095,
4.1190214151273565,
9.644344588160495
],
[
2.1830786023587705,
1.5631868612471904,
3.660071465078022
],
[
1.7898603971246059,
2.516507990399378,
6.424245307162364
],
[
3.9292191416437214,
3.7355178141382854,
4.627578631282304
],
[
4.246566119803432,
0.8838447685569552,
5.656220960445699
],
[
5.730890066608629,
1.946690462236262,
7.648195092792817
],
[
4.976600304710275,
4.798363507817593,
6.880170746076153
],
[
3.1334368306349316,
3.1657002859751704,
8.676837421956213
],
[
0.8004722058623124,
0.5731757132544532,
1.3420430561222765
],
[
7.135052080979553,
5.109032563120095,
11.96237299711624
],
[
3.2100963043520836,
0.6143433122167864,
8.055155316588385
],
[
2.3732967574581796,
5.06786496415776,
6.652208026619258
],
[
6.319893368452535,
2.8411041381872737,
5.249260736650133
],
[
1.423667341853416,
4.18412247534978,
4.185320024100624
],
[
4.929426380704068,
1.4980858010247688,
10.062949266619258
],
[
1.5824305642843826,
1.1018787137475505e-16,
5.877629242518635
]
] |
[
[
6.002126208668408,
0,
3.2414667866192586
],
[
1.933398078173457,
5.682208276374547,
3.2414667866192572
],
[
0,
0,
6.82148248
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.71207
| 0
| 0
| 155
| 155
|
[
"Li",
"Pt",
"Si"
] |
mp-977407
|
mp-977407
|
Hf2ReRh
|
# generated using pymatgen
data_Hf2ReRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62787812
_cell_length_b 4.62787812
_cell_length_c 4.62787812
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReRh
_chemical_formula_sum 'Hf2 Re1 Rh1'
_cell_volume 70.08591381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2ReRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54480800
_cell_length_b 6.54480800
_cell_length_c 6.54480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReRh
_chemical_formula_sum 'Hf8 Re4 Rh4'
_cell_volume 280.34365552
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.50000000 0.00000000 1.0
Re Re9 1 0.00000000 0.00000000 0.50000000 1.0
Re Re10 1 0.50000000 0.50000000 0.50000000 1.0
Re Re11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.007860017538168,
2.8339849964476747,
6.94181718
],
[
1.335953339179389,
0.9446616654825573,
2.313939059999999
],
[
2.6719066783587784,
1.8893233309651163,
4.62787812
],
[
0,
0,
0
]
] |
[
[
4.007860017538168,
0,
2.3139390600000005
],
[
1.3359533391793887,
3.7786466619302326,
2.31393906
],
[
0,
0,
4.627878119999999
]
] |
[
72,
72,
75,
45
] |
[
1,
1,
1
] | -0.686961
| 0
| 0
| 225
| 225
|
[
"Hf",
"Re",
"Rh"
] |
mp-31440
|
mp-31440
|
LuZrSb
|
# generated using pymatgen
data_LuZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68784028
_cell_length_b 8.68784028
_cell_length_c 8.68784028
_cell_angle_alpha 151.60691686
_cell_angle_beta 151.60691686
_cell_angle_gamma 40.58761419
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZrSb
_chemical_formula_sum 'Lu2 Zr2 Sb2'
_cell_volume 147.97156741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67450400 0.67450400 0.00000000 1
Lu Lu1 1 0.32549600 0.32549600 0.00000000 1
Zr Zr2 1 0.00000000 0.50000000 0.50000000 1
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1
Sb Sb4 1 0.13650500 0.13650500 0.00000000 1
Sb Sb5 1 0.86349500 0.86349500 0.00000000 1
|
# generated using pymatgen
data_LuZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26136600
_cell_length_b 4.26136600
_cell_length_c 16.29711001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZrSb
_chemical_formula_sum 'Lu4 Zr4 Sb4'
_cell_volume 295.94313508
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.82549600 1.0
Lu Lu1 1 0.00000000 0.00000000 0.67450400 1.0
Lu Lu2 1 0.00000000 0.00000000 0.32549600 1.0
Lu Lu3 1 0.50000000 0.50000000 0.17450400 1.0
Zr Zr4 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86349500 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63650500 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36349500 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13650500 1.0
|
[
[
2.608200347049401,
2.7808154975182733,
1.6222839869337924
],
[
1.2586415798322796,
1.341940627750477,
4.975365910935861
],
[
-0.13219130881053823,
2.0613780626343754,
-0.5225475955518244
],
[
1.8012296546303022,
4.122756125268751,
7.120197493383002
],
[
0.5278432572289837,
0.5627768248798107,
2.086545836730097
],
[
3.338998669652697,
3.5599793003889397,
4.511104061139556
]
] |
[
[
4.131224544502757,
0,
-1.045095191026698
],
[
-0.26438261762107645,
4.122756125268751,
-1.0450951911036488
],
[
0,
0,
8.68784028
]
] |
[
71,
71,
40,
40,
51,
51
] |
[
1,
1,
1
] | -0.797551
| 0
| 0
| 139
| 139
|
[
"Lu",
"Sb",
"Zr"
] |
mp-1209968
|
mp-1209968
|
NaHoCl4
|
# generated using pymatgen
data_NaHoCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65549000
_cell_length_b 6.74533073
_cell_length_c 7.04204563
_cell_angle_alpha 89.27903977
_cell_angle_beta 87.74604610
_cell_angle_gamma 78.36107275
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHoCl4
_chemical_formula_sum 'Na2 Ho2 Cl8'
_cell_volume 309.39850988
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23145300 0.19776900 0.53538100 1
Na Na1 1 0.76854700 0.80223100 0.46461900 1
Ho Ho2 1 0.78908700 0.29994100 0.05492100 1
Ho Ho3 1 0.21091300 0.70005900 0.94507900 1
Cl Cl4 1 0.61241300 0.20753300 0.36441100 1
Cl Cl5 1 0.38758700 0.79246700 0.63558900 1
Cl Cl6 1 0.09649100 0.00169200 0.20464000 1
Cl Cl7 1 0.90350900 0.99830800 0.79536000 1
Cl Cl8 1 0.04658700 0.50296900 0.24000300 1
Cl Cl9 1 0.95341300 0.49703100 0.75999700 1
Cl Cl10 1 0.56507500 0.68580600 0.11800300 1
Cl Cl11 1 0.43492500 0.31419400 0.88199700 1
|
# generated using pymatgen
data_NaHoCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65549000
_cell_length_b 6.74533073
_cell_length_c 7.04204563
_cell_angle_alpha 89.27903977
_cell_angle_beta 87.74604610
_cell_angle_gamma 78.36107275
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHoCl4
_chemical_formula_sum 'Na2 Ho2 Cl8'
_cell_volume 309.39850991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23145300 0.19776900 0.53538100 1.0
Na Na1 1 0.76854700 0.80223100 0.46461900 1.0
Ho Ho2 1 0.78908700 0.29994100 0.05492100 1.0
Ho Ho3 1 0.21091300 0.70005900 0.94507900 1.0
Cl Cl4 1 0.61241300 0.20753300 0.36441100 1.0
Cl Cl5 1 0.38758700 0.79246700 0.63558900 1.0
Cl Cl6 1 0.09649100 0.00169200 0.20464000 1.0
Cl Cl7 1 0.90350900 0.99830800 0.79536000 1.0
Cl Cl8 1 0.04658700 0.50296900 0.24000300 1.0
Cl Cl9 1 0.95341300 0.49703100 0.75999700 1.0
Cl Cl10 1 0.56507500 0.68580600 0.11800300 1.0
Cl Cl11 1 0.43492500 0.31419400 0.88199700 1.0
|
[
[
1.8079182379274255,
1.3065730569432457,
3.8475464432056197
],
[
6.200961606974788,
5.29998842106011,
3.54112656135557
],
[
5.6551790359442045,
1.9815786562738045,
0.6187590117303807
],
[
2.3537008089580094,
4.624982821729551,
6.7699139928308085
],
[
4.35469684844866,
1.3710795232144704,
2.744113756877564
],
[
3.6541829964535535,
5.235481954788885,
4.644559247683625
],
[
0.6439966832486692,
0.011178302020781676,
1.4664845620625957
],
[
7.364883161653545,
6.595383175982573,
5.9221884424985936
],
[
0.9931224466609833,
3.3228956200298696,
1.7449958894287085
],
[
7.01575739824123,
3.2836658579734856,
5.643677115132481
],
[
4.689635554448571,
4.5308195009835694,
1.0371000337451886
],
[
3.3192442904536437,
2.0757419770197862,
6.351572970816001
]
] |
[
[
6.6503408110960525,
0,
0.26175224234051386
],
[
1.3585390338061618,
6.606561478003355,
0.08487513222067582
],
[
0,
0,
7.04204563
]
] |
[
11,
11,
67,
67,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.520903
| 4.8374
| 0
| 2
| 2
|
[
"Cl",
"Ho",
"Na"
] |
mp-865794
|
mp-865794
|
LaYbHg2
|
# generated using pymatgen
data_LaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43167751
_cell_length_b 5.43167751
_cell_length_c 5.43167751
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYbHg2
_chemical_formula_sum 'La1 Yb1 Hg2'
_cell_volume 113.31487739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.00000000 0.00000000 0.00000000 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_LaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68155200
_cell_length_b 7.68155200
_cell_length_c 7.68155200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYbHg2
_chemical_formula_sum 'La4 Yb4 Hg8'
_cell_volume 453.25950975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
3.1359804725497367,
2.2174730578085113,
5.431677509999999
],
[
0,
0,
0
],
[
4.703970708824605,
3.3262095867127677,
8.147516265
],
[
1.567990236274868,
1.1087365289042554,
2.715838755
]
] |
[
[
4.703970708824604,
0,
2.7158387549999996
],
[
1.5679902362748692,
4.434946115617024,
2.7158387549999996
],
[
0,
0,
5.43167751
]
] |
[
57,
70,
80,
80
] |
[
1,
1,
1
] | -0.591836
| 0
| 0
| 225
| 225
|
[
"Hg",
"La",
"Yb"
] |
mp-1062676
|
mp-1062676
|
K2Pt
|
# generated using pymatgen
data_K2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41660624
_cell_length_b 5.41660624
_cell_length_c 5.41660624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pt
_chemical_formula_sum 'K2 Pt1'
_cell_volume 112.37424792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66023801
_cell_length_b 7.66023801
_cell_length_c 7.66023801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pt
_chemical_formula_sum 'K8 Pt4'
_cell_volume 449.49699285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5636395353791015,
1.1056601187979476,
2.7083031199999996
],
[
4.69091860613731,
3.3169803563938407,
8.12490936
],
[
0,
0,
0
]
] |
[
[
4.69091860613731,
0,
2.7083031199999996
],
[
1.5636395353791024,
4.422640475191787,
2.7083031199999996
],
[
0,
0,
5.41660624
]
] |
[
19,
19,
78
] |
[
1,
1,
1
] | 0.009273
| 1.412
| 0.009273
| 225
| 225
|
[
"K",
"Pt"
] |
mp-8743
|
mp-8743
|
HoCoSi2
|
# generated using pymatgen
data_HoCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31412213
_cell_length_b 8.31412213
_cell_length_c 3.95588600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.19114405
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCoSi2
_chemical_formula_sum 'Ho2 Co2 Si4'
_cell_volume 127.57041322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10748700 0.89251300 0.25000000 1
Ho Ho1 1 0.89251300 0.10748700 0.75000000 1
Co Co2 1 0.32104300 0.67895700 0.25000000 1
Co Co3 1 0.67895700 0.32104300 0.75000000 1
Si Si4 1 0.24987800 0.75012200 0.75000000 1
Si Si5 1 0.75012200 0.24987800 0.25000000 1
Si Si6 1 0.54236300 0.45763700 0.75000000 1
Si Si7 1 0.45763700 0.54236300 0.25000000 1
|
# generated using pymatgen
data_HoCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99581800
_cell_length_b 16.14100200
_cell_length_c 3.95588600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCoSi2
_chemical_formula_sum 'Ho4 Co4 Si8'
_cell_volume 255.14082657
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.39251300 0.75000000 1.0
Ho Ho1 1 0.00000000 0.10748700 0.25000000 1.0
Ho Ho2 1 0.00000000 0.89251300 0.75000000 1.0
Ho Ho3 1 0.50000000 0.60748700 0.25000000 1.0
Co Co4 1 0.50000000 0.17895700 0.75000000 1.0
Co Co5 1 0.00000000 0.32104300 0.25000000 1.0
Co Co6 1 0.00000000 0.67895700 0.75000000 1.0
Co Co7 1 0.50000000 0.82104300 0.25000000 1.0
Si Si8 1 0.50000000 0.25012200 0.25000000 1.0
Si Si9 1 0.00000000 0.24987800 0.75000000 1.0
Si Si10 1 0.00000000 0.45763700 0.25000000 1.0
Si Si11 1 0.50000000 0.04236300 0.75000000 1.0
Si Si12 1 0.00000000 0.75012200 0.25000000 1.0
Si Si13 1 0.50000000 0.74987800 0.75000000 1.0
Si Si14 1 0.50000000 0.95763700 0.25000000 1.0
Si Si15 1 0.00000000 0.54236300 0.75000000 1.0
|
[
[
2.9669145000000006,
3.4618189078534787,
5.669804542648696
],
[
0.9889714999999997,
0.4169132874797866,
1.6841102888842967
],
[
2.9669145000000006,
2.6334923751468877,
2.3238012412915565
],
[
0.9889714999999998,
1.2452398201863772,
5.030113590241436
],
[
0.9889715,
2.9095223518277797,
3.438817091659052
],
[
2.9669145,
0.9692098435054853,
3.915097739873941
],
[
0.9889714999999999,
1.7750513656757292,
7.170273430965073
],
[
2.9669145000000006,
2.1036808296575353,
0.18364140056791936
]
] |
[
[
3.955886,
0,
2.4222815638459134e-16
],
[
6.237477095345407e-16,
3.878732195333265,
-0.9602072984670067
],
[
0,
0,
8.31412213
]
] |
[
67,
67,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.73881
| 0
| 0.005785
| 63
| 63
|
[
"Co",
"Ho",
"Si"
] |
mp-19336
|
mp-19336
|
Nd2MnCoO6
|
# generated using pymatgen
data_Nd2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63625700
_cell_length_b 5.45194000
_cell_length_c 9.48479305
_cell_angle_alpha 54.91892773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnCoO6
_chemical_formula_sum 'Nd4 Mn2 Co2 O12'
_cell_volume 238.50818976
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55683500 0.73663500 0.74979400 1
Nd Nd1 1 0.05683500 0.26336500 0.75020600 1
Nd Nd2 1 0.44316500 0.26336500 0.25020600 1
Nd Nd3 1 0.94316500 0.73663500 0.24979400 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1
Co Co6 1 0.50000000 0.00000000 0.00000000 1
Co Co7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.47793800 0.17076800 0.74283700 1
O O9 1 0.21491000 0.35007500 0.45315600 1
O O10 1 0.71491000 0.64992500 0.04684400 1
O O11 1 0.19882900 0.74159900 0.04457700 1
O O12 1 0.52206200 0.82923200 0.25716300 1
O O13 1 0.78509000 0.64992500 0.54684400 1
O O14 1 0.30117100 0.74159900 0.54457700 1
O O15 1 0.02206200 0.17076800 0.24283700 1
O O16 1 0.97793800 0.82923200 0.75716300 1
O O17 1 0.80117100 0.25840100 0.95542300 1
O O18 1 0.69882900 0.25840100 0.45542300 1
O O19 1 0.28509000 0.35007500 0.95315600 1
|
# generated using pymatgen
data_Nd2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45194000
_cell_length_b 5.63625700
_cell_length_c 9.48479305
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.08107227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnCoO6
_chemical_formula_sum 'Nd4 Mn2 Co2 O12'
_cell_volume 238.50818981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26336500 0.44316500 0.74979400 1.0
Nd Nd1 1 0.73663500 0.94316500 0.75020600 1.0
Nd Nd2 1 0.73663500 0.55683500 0.25020600 1.0
Nd Nd3 1 0.26336500 0.05683500 0.24979400 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.00000000 1.0
Co Co7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.82923200 0.52206200 0.74283700 1.0
O O9 1 0.64992500 0.78509000 0.45315600 1.0
O O10 1 0.35007500 0.28509000 0.04684400 1.0
O O11 1 0.25840100 0.80117100 0.04457700 1.0
O O12 1 0.17076800 0.47793800 0.25716300 1.0
O O13 1 0.35007500 0.21491000 0.54684400 1.0
O O14 1 0.25840100 0.69882900 0.54457700 1.0
O O15 1 0.82923200 0.97793800 0.24283700 1.0
O O16 1 0.17076800 0.02206200 0.75716300 1.0
O O17 1 0.74159900 0.19882900 0.95542300 1.0
O O18 1 0.74159900 0.30117100 0.45542300 1.0
O O19 1 0.64992500 0.71491000 0.95315600 1.0
|
[
[
2.6519817115367537,
3.1384651665949996,
1.9422829216351145
],
[
0.07398827744083072,
0.320336666595,
1.9388532347269472
],
[
2.7999582664184115,
2.4977918334049996,
5.81998939108901
],
[
5.377951700514335,
5.315920333405,
5.823419077997175
],
[
-1.7256060235554658e-16,
2.8181285,
3.8808910164780066
],
[
2.7259699889775817,
5.636257,
0.0002451398840551735
],
[
-1.7256060235554655e-16,
2.8181285,
7.761782032956013
],
[
2.725969988977582,
0,
3.881136156362061
],
[
4.9809196235597275,
2.6937813980659997,
1.9964910749886113
],
[
4.379167200432905,
1.21128799187,
4.244877741938216
],
[
3.7987427664998417,
4.02941649187,
7.398530727147968
],
[
4.2861843641088795,
1.1206513430529998,
7.4161705214599065
],
[
0.47102035439543627,
2.9424756019339995,
5.765781237735512
],
[
1.0727727775222606,
4.42496900813,
3.5173945707859056
],
[
1.5602143751312982,
1.697477156947,
3.5350343650978453
],
[
2.254949634582146,
0.12434710193399996,
5.877136951582563
],
[
3.1969903433730193,
5.5119098980659995,
1.8851353611415593
],
[
1.1657556138462861,
4.515605656947,
0.3461017912642157
],
[
3.8917256028238674,
3.938779843053,
4.227237947626278
],
[
1.6531972114553226,
1.60684050813,
0.3637415855761552
]
] |
[
[
5.451939977955164,
0,
0.0004902797681095685
],
[
-3.4512120471109316e-16,
5.636257,
3.4512120471109316e-16
],
[
0,
0,
7.761782032956013
]
] |
[
60,
60,
60,
60,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.797224
| 0
| 0
| 14
| 14
|
[
"Co",
"Mn",
"Nd",
"O"
] |
mp-1180149
|
mp-1180149
|
NaV2O5
|
# generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72668700
_cell_length_b 5.06163100
_cell_length_c 11.71972800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 221.07057055
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40521700 0.52373400 1
Na Na1 1 0.00000000 0.59478300 0.02373400 1
V V2 1 0.50000000 0.10593600 0.15613000 1
V V3 1 0.00000000 0.89406400 0.65613000 1
V V4 1 0.50000000 0.89849900 0.85484200 1
V V5 1 0.00000000 0.10150100 0.35484200 1
O O6 1 0.00000000 0.42594300 0.37211700 1
O O7 1 0.50000000 0.57405700 0.87211700 1
O O8 1 0.00000000 0.02792400 0.18572700 1
O O9 1 0.50000000 0.97207600 0.68572700 1
O O10 1 0.00000000 0.01959000 0.51665300 1
O O11 1 0.50000000 0.98041000 0.01665300 1
O O12 1 0.50000000 0.43015900 0.14049400 1
O O13 1 0.00000000 0.56984100 0.64049400 1
O O14 1 0.50000000 0.01008000 0.32226200 1
O O15 1 0.00000000 0.98992000 0.82226200 1
|
# generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72668700
_cell_length_b 5.06163100
_cell_length_c 11.71972800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 221.07057055
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40521700 0.52373400 1.0
Na Na1 1 0.00000000 0.59478300 0.02373400 1.0
V V2 1 0.50000000 0.10593600 0.15613000 1.0
V V3 1 0.00000000 0.89406400 0.65613000 1.0
V V4 1 0.50000000 0.89849900 0.85484200 1.0
V V5 1 0.00000000 0.10150100 0.35484200 1.0
O O6 1 0.00000000 0.42594300 0.37211700 1.0
O O7 1 0.50000000 0.57405700 0.87211700 1.0
O O8 1 0.00000000 0.02792400 0.18572700 1.0
O O9 1 0.50000000 0.97207600 0.68572700 1.0
O O10 1 0.00000000 0.01959000 0.51665300 1.0
O O11 1 0.50000000 0.98041000 0.01665300 1.0
O O12 1 0.50000000 0.43015900 0.14049400 1.0
O O13 1 0.00000000 0.56984100 0.64049400 1.0
O O14 1 0.50000000 0.01008000 0.32226200 1.0
O O15 1 0.00000000 0.98992000 0.82226200 1.0
|
[
[
1.8633434999999998,
2.051058928927,
6.1380200243520004
],
[
-1.8434437252209834e-16,
3.0105720710729997,
0.2781560243520002
],
[
1.8633435,
0.5362089416160001,
1.82980113264
],
[
-2.771021819295396e-16,
4.525422058384,
7.68966513264
],
[
1.8633434999999998,
4.547870391869,
10.018515722976
],
[
-3.145876421378134e-17,
0.513760608131,
4.158651722976
],
[
-1.320148609916224e-16,
2.1559662930330004,
4.361110024176
],
[
1.8633434999999998,
2.9056647069670003,
10.220974024176
],
[
-8.654639184891086e-18,
0.141340984044,
2.176669922256
],
[
1.8633434999999998,
4.920290015956001,
8.036533922256
],
[
-6.071636643461408e-18,
0.09915735129,
6.055032630384001
],
[
1.8633434999999998,
4.9624736487100005,
0.19516863038400042
],
[
1.8633434999999998,
2.177306129329,
1.6465514656320004
],
[
-1.7661396102841718e-16,
2.8843248706710005,
7.506415465632
],
[
1.8633435,
0.05102124048000001,
3.776822984736
],
[
-3.0681136018863286e-16,
5.01060975952,
9.636686984736
]
] |
[
[
3.726687,
0,
2.281937652987026e-16
],
[
-3.099355101307508e-16,
5.061631,
3.099355101307508e-16
],
[
0,
0,
11.719728
]
] |
[
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.338655
| 1.2479
| 0.07869
| 31
| 31
|
[
"Na",
"O",
"V"
] |
mp-1188393
|
mp-1188393
|
Ga3Re
|
# generated using pymatgen
data_Ga3Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55351700
_cell_length_b 6.55351700
_cell_length_c 7.09896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Re
_chemical_formula_sum 'Ga12 Re4'
_cell_volume 304.89041631
_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
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.00000000 1
Ga Ga4 1 0.33772000 0.66228000 0.24820100 1
Ga Ga5 1 0.66228000 0.33772000 0.24820100 1
Ga Ga6 1 0.16228000 0.16228000 0.74820100 1
Ga Ga7 1 0.83772000 0.83772000 0.74820100 1
Ga Ga8 1 0.66228000 0.33772000 0.75179900 1
Ga Ga9 1 0.33772000 0.66228000 0.75179900 1
Ga Ga10 1 0.83772000 0.83772000 0.25179900 1
Ga Ga11 1 0.16228000 0.16228000 0.25179900 1
Re Re12 1 0.14387100 0.85612900 0.50000000 1
Re Re13 1 0.85612900 0.14387100 0.50000000 1
Re Re14 1 0.35612900 0.35612900 0.00000000 1
Re Re15 1 0.64387100 0.64387100 0.00000000 1
|
# generated using pymatgen
data_Ga3Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55351700
_cell_length_b 6.55351700
_cell_length_c 7.09896300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Re
_chemical_formula_sum 'Ga12 Re4'
_cell_volume 304.89041631
_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
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.33772000 0.66228000 0.24820100 1.0
Ga Ga5 1 0.66228000 0.33772000 0.24820100 1.0
Ga Ga6 1 0.16228000 0.16228000 0.74820100 1.0
Ga Ga7 1 0.83772000 0.83772000 0.74820100 1.0
Ga Ga8 1 0.66228000 0.33772000 0.75179900 1.0
Ga Ga9 1 0.33772000 0.66228000 0.75179900 1.0
Ga Ga10 1 0.83772000 0.83772000 0.25179900 1.0
Ga Ga11 1 0.16228000 0.16228000 0.25179900 1.0
Re Re12 1 0.14387100 0.85612900 0.50000000 1.0
Re Re13 1 0.85612900 0.14387100 0.50000000 1.0
Re Re14 1 0.35612900 0.35612900 0.00000000 1.0
Re Re15 1 0.64387100 0.64387100 0.00000000 1.0
|
[
[
-2.0064359043019411e-16,
3.2767585,
3.5494815
],
[
3.2767585,
0,
2.0064359043019411e-16
],
[
3.2767585,
0,
3.5494815
],
[
-2.0064359043019411e-16,
3.2767585,
2.0064359043019411e-16
],
[
2.21325376124,
4.34026323876,
1.7619697155630005
],
[
4.34026323876,
2.2132537612400003,
1.7619697155630005
],
[
1.06350473876,
1.06350473876,
5.311451215563
],
[
5.49001226124,
5.49001226124,
5.311451215563001
],
[
4.34026323876,
2.2132537612400003,
5.336993284437001
],
[
2.21325376124,
4.34026323876,
5.336993284437001
],
[
5.49001226124,
5.49001226124,
1.7875117844370008
],
[
1.06350473876,
1.06350473876,
1.787511784437
],
[
0.9428610443069997,
5.610655955693001,
3.5494815000000006
],
[
5.610655955693001,
0.942861044307,
3.5494815000000006
],
[
2.333897455693,
2.333897455693,
2.858200048652584e-16
],
[
4.219619544307,
4.219619544307,
5.167543568555181e-16
]
] |
[
[
6.553517,
0,
4.0128718086038823e-16
],
[
-4.0128718086038823e-16,
6.553517,
4.0128718086038823e-16
],
[
0,
0,
7.098963
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
75,
75,
75,
75
] |
[
1,
1,
1
] | -0.094546
| 0
| 0
| 136
| 136
|
[
"Ga",
"Re"
] |
mp-1227099
|
mp-1227099
|
CaYTi2O6
|
# generated using pymatgen
data_CaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37310000
_cell_length_b 5.58663600
_cell_length_c 7.71739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYTi2O6
_chemical_formula_sum 'Ca2 Y2 Ti4 O12'
_cell_volume 231.65729030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98807500 0.80443100 0.50000000 1
Ca Ca1 1 0.48807500 0.19556900 0.00000000 1
Y Y2 1 0.51552500 0.31334500 0.50000000 1
Y Y3 1 0.01552500 0.68665500 0.00000000 1
Ti Ti4 1 0.00033900 0.24705200 0.75049000 1
Ti Ti5 1 0.50033900 0.75294800 0.25049000 1
Ti Ti6 1 0.00033900 0.24705200 0.24951000 1
Ti Ti7 1 0.50033900 0.75294800 0.74951000 1
O O8 1 0.19322200 0.94671900 0.19781600 1
O O9 1 0.29541800 0.45818300 0.79698100 1
O O10 1 0.79541800 0.54181700 0.70301900 1
O O11 1 0.69322200 0.05328100 0.30218400 1
O O12 1 0.79541800 0.54181700 0.29698100 1
O O13 1 0.69322200 0.05328100 0.69781600 1
O O14 1 0.19322200 0.94671900 0.80218400 1
O O15 1 0.29541800 0.45818300 0.20301900 1
O O16 1 0.41459300 0.71873000 0.50000000 1
O O17 1 0.10385100 0.22187800 0.50000000 1
O O18 1 0.60385100 0.77812200 0.00000000 1
O O19 1 0.91459300 0.28127000 0.00000000 1
|
# generated using pymatgen
data_CaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37310000
_cell_length_b 5.58663600
_cell_length_c 7.71739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYTi2O6
_chemical_formula_sum 'Ca2 Y2 Ti4 O12'
_cell_volume 231.65729030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98807500 0.80443100 0.50000000 1.0
Ca Ca1 1 0.48807500 0.19556900 0.00000000 1.0
Y Y2 1 0.51552500 0.31334500 0.50000000 1.0
Y Y3 1 0.01552500 0.68665500 0.00000000 1.0
Ti Ti4 1 0.00033900 0.24705200 0.24951000 1.0
Ti Ti5 1 0.50033900 0.75294800 0.74951000 1.0
Ti Ti6 1 0.00033900 0.24705200 0.75049000 1.0
Ti Ti7 1 0.50033900 0.75294800 0.25049000 1.0
O O8 1 0.19322200 0.94671900 0.80218400 1.0
O O9 1 0.29541800 0.45818300 0.20301900 1.0
O O10 1 0.79541800 0.54181700 0.29698100 1.0
O O11 1 0.69322200 0.05328100 0.69781600 1.0
O O12 1 0.79541800 0.54181700 0.70301900 1.0
O O13 1 0.69322200 0.05328100 0.30218400 1.0
O O14 1 0.19322200 0.94671900 0.19781600 1.0
O O15 1 0.29541800 0.45818300 0.79698100 1.0
O O16 1 0.41459300 0.71873000 0.50000000 1.0
O O17 1 0.10385100 0.22187800 0.50000000 1.0
O O18 1 0.60385100 0.77812200 0.00000000 1.0
O O19 1 0.91459300 0.28127000 0.00000000 1.0
|
[
[
5.3090257825,
4.494063184116,
3.8586970000000003
],
[
2.6224757825,
1.092572815884,
2.2748111873439135e-16
],
[
2.7699673775,
1.75054445742,
3.8586970000000003
],
[
0.08341737749999976,
3.83609154258,
2.400007026602736e-16
],
[
0.0018214808999999154,
1.380189597072,
5.79182702306
],
[
2.6883714808999994,
4.206446402928,
1.9331300230600004
],
[
0.0018214808999999154,
1.380189597072,
1.9255669769400001
],
[
2.6883714808999994,
4.206446402928,
5.78426397694
],
[
1.0382011281999999,
5.288974447284001,
1.5266240115040002
],
[
1.5873104557999997,
2.559701642388,
6.150616387514001
],
[
4.2738604557999995,
3.0269343576120002,
5.425474612486
],
[
3.7247511282,
0.29766155271600003,
2.3320729884960003
],
[
4.2738604557999995,
3.0269343576120002,
2.2919193875140005
],
[
3.7247511282,
0.29766155271600003,
5.385321011504
],
[
1.0382011281999999,
5.288974447284001,
6.190769988496
],
[
1.5873104557999997,
2.559701642388,
1.5667776124860002
],
[
2.2276496482999995,
4.01528289228,
3.8586970000000003
],
[
0.5580018080999999,
1.239551622408,
3.858697
],
[
3.2445518080999998,
4.347084377592,
4.648536477549465e-16
],
[
4.9141996483,
1.5713531077200003,
3.971255711680594e-16
]
] |
[
[
5.3731,
0,
3.2900748582493217e-16
],
[
-3.4208279477006866e-16,
5.586636,
3.4208279477006866e-16
],
[
0,
0,
7.717394
]
] |
[
20,
20,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.609348
| 0
| 0.010475
| 31
| 31
|
[
"Ca",
"O",
"Ti",
"Y"
] |
mp-1227145
|
mp-1227145
|
CaPrCrO4
|
# generated using pymatgen
data_CaPrCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59461371
_cell_length_b 6.59461371
_cell_length_c 5.61068900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.18393611
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrCrO4
_chemical_formula_sum 'Ca2 Pr2 Cr2 O8'
_cell_volume 183.63644469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89637100 0.10362900 0.51861100 1
Ca Ca1 1 0.10362900 0.89637100 0.01861100 1
Pr Pr2 1 0.61200000 0.38800000 0.48329500 1
Pr Pr3 1 0.38800000 0.61200000 0.98329500 1
Cr Cr4 1 0.24904500 0.75095500 0.49875000 1
Cr Cr5 1 0.75095500 0.24904500 0.99875000 1
O O6 1 0.08159100 0.91840900 0.44230400 1
O O7 1 0.42138200 0.57861800 0.55383000 1
O O8 1 0.91840900 0.08159100 0.94230400 1
O O9 1 0.57861800 0.42138200 0.05383000 1
O O10 1 0.52135400 0.98432400 0.25160500 1
O O11 1 0.47864600 0.01567600 0.75160500 1
O O12 1 0.98432400 0.52135400 0.75160500 1
O O13 1 0.01567600 0.47864600 0.25160500 1
|
# generated using pymatgen
data_CaPrCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45021200
_cell_length_b 12.01045000
_cell_length_c 5.61068900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrCrO4
_chemical_formula_sum 'Ca4 Pr4 Cr4 O16'
_cell_volume 367.27288915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.60362900 0.51861100 1.0
Ca Ca1 1 0.00000000 0.89637100 0.01861100 1.0
Ca Ca2 1 0.00000000 0.10362900 0.51861100 1.0
Ca Ca3 1 0.50000000 0.39637100 0.01861100 1.0
Pr Pr4 1 0.50000000 0.88800000 0.48329500 1.0
Pr Pr5 1 0.00000000 0.61200000 0.98329500 1.0
Pr Pr6 1 0.00000000 0.38800000 0.48329500 1.0
Pr Pr7 1 0.50000000 0.11200000 0.98329500 1.0
Cr Cr8 1 0.00000000 0.75095500 0.49875000 1.0
Cr Cr9 1 0.50000000 0.74904500 0.99875000 1.0
Cr Cr10 1 0.50000000 0.25095500 0.49875000 1.0
Cr Cr11 1 0.00000000 0.24904500 0.99875000 1.0
O O12 1 0.00000000 0.91840900 0.44230400 1.0
O O13 1 0.00000000 0.57861800 0.55383000 1.0
O O14 1 0.50000000 0.58159100 0.94230400 1.0
O O15 1 0.50000000 0.92138200 0.05383000 1.0
O O16 1 0.25283900 0.73148500 0.25160500 1.0
O O17 1 0.24716100 0.76851500 0.75160500 1.0
O O18 1 0.75283900 0.76851500 0.75160500 1.0
O O19 1 0.74716100 0.73148500 0.25160500 1.0
O O20 1 0.50000000 0.41840900 0.44230400 1.0
O O21 1 0.50000000 0.07861800 0.55383000 1.0
O O22 1 0.00000000 0.08159100 0.94230400 1.0
O O23 1 0.00000000 0.42138200 0.05383000 1.0
O O24 1 0.75283900 0.23148500 0.25160500 1.0
O O25 1 0.74716100 0.26851500 0.75160500 1.0
O O26 1 0.25283900 0.26851500 0.75160500 1.0
O O27 1 0.24716100 0.23148500 0.25160500 1.0
|
[
[
4.448781904890549,
2.909765032979,
3.2090182642438907
],
[
0.5143214361262273,
0.10442053297899999,
1.1333929565536145
],
[
3.0374192447022677,
2.7116179402549996,
0.09884554764807454
],
[
1.925684096314511,
5.516962440255001,
4.243565673149433
],
[
1.2360360715635237,
2.79833113875,
2.723811373890465
],
[
3.7270672694532547,
5.6036756387499995,
1.6185998469070422
],
[
0.40494456469690077,
2.4816301874559996,
0.8923628011286997
],
[
2.091362412044332,
3.1073678888700003,
4.608665439389315
],
[
4.558158776319877,
5.286974687456,
3.4500484196688075
],
[
2.8717409289724443,
0.30202338887,
-0.26625421859180864
],
[
2.58753377925246,
1.4116774058450001,
2.367310624125623
],
[
2.3755695617643173,
4.217021905845,
1.9751005966718835
],
[
4.885301733042998,
4.217021905845001,
0.8362113463369449
],
[
0.07780160797377952,
1.4116774058450001,
3.506199874460561
]
] |
[
[
4.963103341016775,
0,
-2.2522024892024937
],
[
2.1480908284813745e-15,
5.610689,
3.435556162430632e-16
],
[
0,
0,
6.59461371
]
] |
[
20,
20,
59,
59,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.130286
| 2.6954
| 0.046126
| 36
| 36
|
[
"Ca",
"Cr",
"O",
"Pr"
] |
mp-1112005
|
mp-1112005
|
Cs2RbTmCl6
|
# generated using pymatgen
data_Cs2RbTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12281278
_cell_length_b 8.12281278
_cell_length_c 8.12281278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbTmCl6
_chemical_formula_sum 'Cs2 Rb1 Tm1 Cl6'
_cell_volume 378.96956454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77328100 0.22671900 0.22671900 1
Cl Cl5 1 0.22671900 0.22671900 0.77328100 1
Cl Cl6 1 0.22671900 0.77328100 0.77328100 1
Cl Cl7 1 0.22671900 0.77328100 0.22671900 1
Cl Cl8 1 0.77328100 0.22671900 0.77328100 1
Cl Cl9 1 0.77328100 0.77328100 0.22671900 1
|
# generated using pymatgen
data_Cs2RbTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48739200
_cell_length_b 11.48739200
_cell_length_c 11.48739200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbTmCl6
_chemical_formula_sum 'Cs8 Rb4 Tm4 Cl24'
_cell_volume 1515.87825742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm12 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22671900 0.00000000 1.0
Cl Cl17 1 0.72671900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77328100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72671900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27328100 1.0
Cl Cl21 1 0.77328100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72671900 0.50000000 1.0
Cl Cl23 1 0.72671900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27328100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22671900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77328100 1.0
Cl Cl27 1 0.77328100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22671900 0.50000000 1.0
Cl Cl29 1 0.22671900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77328100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22671900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77328100 1.0
Cl Cl33 1 0.27328100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72671900 0.00000000 1.0
Cl Cl35 1 0.22671900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27328100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72671900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27328100 1.0
Cl Cl39 1 0.27328100 0.50000000 0.00000000 1.0
|
[
[
2.3448540725549667,
1.6580622155965112,
4.061406390000003
],
[
7.034562217664899,
4.97418664678953,
12.184219169999999
],
[
4.689708145109932,
3.3161244311930207,
8.12281278
],
[
0,
0,
0
],
[
3.4081000135061443,
5.1285920325547405,
5.90300238066882
],
[
2.1264918819023575,
1.5036568298313018,
8.122812780000002
],
[
5.971316276713719,
1.5036568298313024,
10.34262317933118
],
[
3.4081000135061443,
5.1285920325547405,
10.34262317933118
],
[
5.971316276713719,
1.5036568298313024,
5.90300238066882
],
[
7.252924408317506,
5.128592032554739,
8.12281278
]
] |
[
[
7.0345622176649,
0,
4.061406389999999
],
[
2.3448540725549654,
6.632248862386039,
4.061406389999999
],
[
0,
0,
8.12281278
]
] |
[
55,
55,
37,
69,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.508538
| 5.0985
| 0.003936
| 225
| 225
|
[
"Cl",
"Cs",
"Rb",
"Tm"
] |
mp-753937
|
mp-753937
|
Ho2V2O7
|
# generated using pymatgen
data_Ho2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80145348
_cell_length_b 5.80145348
_cell_length_c 5.24298516
_cell_angle_alpha 83.94959239
_cell_angle_beta 83.94959239
_cell_angle_gamma 109.91476282
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2V2O7
_chemical_formula_sum 'Ho2 V2 O7'
_cell_volume 163.09067062
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68753400 0.31246600 0.50000000 1
Ho Ho1 1 0.31246600 0.68753400 0.50000000 1
V V2 1 0.75467200 0.75467200 0.89926600 1
V V3 1 0.24532800 0.24532800 0.10073400 1
O O4 1 0.93438000 0.60937800 0.70610700 1
O O5 1 0.60937800 0.93438000 0.70610700 1
O O6 1 0.57748500 0.57748500 0.22259000 1
O O7 1 0.42251500 0.42251500 0.77741000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.39062200 0.06562000 0.29389300 1
O O10 1 0.06562000 0.39062200 0.29389300 1
|
# generated using pymatgen
data_Ho2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66222199
_cell_length_b 9.49959199
_cell_length_c 5.24298516
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.57778519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2V2O7
_chemical_formula_sum 'Ho4 V4 O14'
_cell_volume 326.18134077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81246600 0.50000000 1.0
Ho Ho1 1 0.50000000 0.18753400 0.50000000 1.0
Ho Ho2 1 0.00000000 0.31246600 0.50000000 1.0
Ho Ho3 1 0.00000000 0.68753400 0.50000000 1.0
V V4 1 0.24532800 0.00000000 0.89926600 1.0
V V5 1 0.75467200 0.00000000 0.10073400 1.0
V V6 1 0.74532800 0.50000000 0.89926600 1.0
V V7 1 0.25467200 0.50000000 0.10073400 1.0
O O8 1 0.22812100 0.83749900 0.70610700 1.0
O O9 1 0.22812100 0.16250100 0.70610700 1.0
O O10 1 0.42251500 0.00000000 0.22259000 1.0
O O11 1 0.57748500 0.00000000 0.77741000 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.77187900 0.83749900 0.29389300 1.0
O O14 1 0.77187900 0.16250100 0.29389300 1.0
O O15 1 0.72812100 0.33749900 0.70610700 1.0
O O16 1 0.72812100 0.66250100 0.70610700 1.0
O O17 1 0.92251500 0.50000000 0.22259000 1.0
O O18 1 0.07748500 0.50000000 0.77741000 1.0
O O19 1 0.50000000 0.50000000 0.00000000 1.0
O O20 1 0.27187900 0.33749900 0.29389300 1.0
O O21 1 0.27187900 0.66250100 0.29389300 1.0
|
[
[
2.349301231131995,
1.6847769908627874,
3.094917769267429
],
[
2.0401053972368897,
3.707096015681244,
0.1778057388033614
],
[
-0.09692617188954833,
4.069095585594598,
2.8312174845689855
],
[
4.486332800258433,
1.322777420949434,
0.44150602350180446
],
[
1.0299386491524225,
3.2856887889817887,
4.0541556502806015
],
[
0.7620158607311842,
5.038058299854612,
1.5264346926812253
],
[
3.5771813264977217,
3.1137257831840803,
1.779464508716404
],
[
0.8122253018711626,
2.2781472233599516,
1.493258999354386
],
[
0,
0,
0
],
[
3.627390767637701,
0.35381470668941933,
1.7462888153895642
],
[
3.3594679792164626,
2.1061842175622427,
-0.781432142209812
]
] |
[
[
5.213779365832772,
0,
-0.5526283673470362
],
[
-0.8243727374638873,
5.3918730065440315,
-1.9761016045821749
],
[
0,
0,
5.801453480000001
]
] |
[
67,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.176051
| 0.6472
| 0.077744
| 12
| 12
|
[
"Ho",
"O",
"V"
] |
mp-1181041
|
mp-1181041
|
HoWC2
|
# generated using pymatgen
data_HoWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36581200
_cell_length_b 5.71565500
_cell_length_c 10.79081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoWC2
_chemical_formula_sum 'Ho4 W4 C8'
_cell_volume 207.59170093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.58533800 0.36343400 1
Ho Ho1 1 0.25000000 0.08533800 0.13656600 1
Ho Ho2 1 0.75000000 0.41466200 0.63656600 1
Ho Ho3 1 0.75000000 0.91466200 0.86343400 1
W W4 1 0.25000000 0.90267800 0.61056800 1
W W5 1 0.25000000 0.40267800 0.88943200 1
W W6 1 0.75000000 0.09732200 0.38943200 1
W W7 1 0.75000000 0.59732200 0.11056800 1
C C8 1 0.25000000 0.66040300 0.74726400 1
C C9 1 0.25000000 0.16040300 0.75273600 1
C C10 1 0.75000000 0.33959700 0.25273600 1
C C11 1 0.75000000 0.83959700 0.24726400 1
C C12 1 0.25000000 0.22497300 0.48540800 1
C C13 1 0.25000000 0.72497300 0.01459200 1
C C14 1 0.75000000 0.77502700 0.51459200 1
C C15 1 0.75000000 0.27502700 0.98540800 1
|
# generated using pymatgen
data_HoWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36581200
_cell_length_b 5.71565500
_cell_length_c 10.79081200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoWC2
_chemical_formula_sum 'Ho4 W4 C8'
_cell_volume 207.59170093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.08533800 0.86343400 1.0
Ho Ho1 1 0.25000000 0.58533800 0.63656600 1.0
Ho Ho2 1 0.75000000 0.91466200 0.13656600 1.0
Ho Ho3 1 0.75000000 0.41466200 0.36343400 1.0
W W4 1 0.25000000 0.40267800 0.11056800 1.0
W W5 1 0.25000000 0.90267800 0.38943200 1.0
W W6 1 0.75000000 0.59732200 0.88943200 1.0
W W7 1 0.75000000 0.09732200 0.61056800 1.0
C C8 1 0.25000000 0.16040300 0.24726400 1.0
C C9 1 0.25000000 0.66040300 0.25273600 1.0
C C10 1 0.75000000 0.83959700 0.75273600 1.0
C C11 1 0.75000000 0.33959700 0.74726400 1.0
C C12 1 0.25000000 0.72497300 0.98540800 1.0
C C13 1 0.25000000 0.22497300 0.51459200 1.0
C C14 1 0.75000000 0.27502700 0.01459200 1.0
C C15 1 0.75000000 0.77502700 0.48540800 1.0
|
[
[
0.8414529999999998,
3.3455900663900002,
3.9217479684080003
],
[
0.841453,
0.48776256639,
1.473658031592
],
[
2.524359,
2.3700649336099997,
6.869064031592
],
[
2.5243589999999996,
5.22789243361,
9.317153968408002
],
[
0.8414529999999997,
5.159396024089999,
6.588524501216001
],
[
0.8414529999999999,
2.30156852409,
9.597693498784
],
[
2.524359,
0.5562589759100001,
4.202287498784001
],
[
2.524359,
3.41408647591,
1.1931185012160004
],
[
0.8414529999999998,
3.7746357089649996,
8.063585338368002
],
[
0.8414529999999999,
0.9168082089649999,
8.122632661632
],
[
2.524359,
1.941019291035,
2.7272266616320007
],
[
2.5243589999999996,
4.798846791035,
2.6681793383680006
],
[
0.8414529999999999,
1.2858680523150001,
5.237946471296
],
[
0.8414529999999998,
4.143695552315,
0.15745952870400032
],
[
2.5243589999999996,
4.429786947685,
5.552865528704001
],
[
2.524359,
1.571959447685,
10.633352471296
]
] |
[
[
3.365812,
0,
2.0609654461658756e-16
],
[
-3.4998293003902824e-16,
5.715655,
3.4998293003902824e-16
],
[
0,
0,
10.790812
]
] |
[
67,
67,
67,
67,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.296906
| 0
| 0
| 62
| 62
|
[
"C",
"Ho",
"W"
] |
mp-644226
|
mp-644226
|
BaH2C2O5
|
# generated using pymatgen
data_BaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53543485
_cell_length_b 6.53543485
_cell_length_c 7.03253864
_cell_angle_alpha 65.20109207
_cell_angle_beta 65.20109207
_cell_angle_gamma 75.61843878
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH2C2O5
_chemical_formula_sum 'Ba2 H4 C4 O10'
_cell_volume 246.57129164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21672800 0.21672800 0.68183100 1
Ba Ba1 1 0.78327200 0.78327200 0.31816900 1
H H2 1 0.34947900 0.55672900 0.82075900 1
H H3 1 0.55672900 0.34947900 0.82075900 1
H H4 1 0.65052100 0.44327100 0.17924100 1
H H5 1 0.44327100 0.65052100 0.17924100 1
C C6 1 0.95850800 0.76263500 0.76055000 1
C C7 1 0.76263500 0.95850800 0.76055000 1
C C8 1 0.04149200 0.23736500 0.23945000 1
C C9 1 0.23736500 0.04149100 0.23945000 1
O O10 1 0.07965300 0.74439400 0.86948300 1
O O11 1 0.74439400 0.07965300 0.86948300 1
O O12 1 0.92034700 0.25560600 0.13051700 1
O O13 1 0.25560600 0.92034700 0.13051700 1
O O14 1 0.98031200 0.64175300 0.65092800 1
O O15 1 0.64175300 0.98031200 0.65092800 1
O O16 1 0.01968800 0.35824700 0.34907200 1
O O17 1 0.35824700 0.01968800 0.34907200 1
O O18 1 0.47670900 0.47670900 0.73098600 1
O O19 1 0.52329100 0.52329100 0.26901400 1
|
# generated using pymatgen
data_BaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32672400
_cell_length_b 8.01289000
_cell_length_c 7.03253864
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.06575790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH2C2O5
_chemical_formula_sum 'Ba4 H8 C8 O20'
_cell_volume 493.14258328
_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 0.71672800 0.50000000 0.31816900 1.0
Ba Ba1 1 0.28327200 0.50000000 0.68183100 1.0
Ba Ba2 1 0.21672800 0.00000000 0.31816900 1.0
Ba Ba3 1 0.78327200 0.00000000 0.68183100 1.0
H H4 1 0.95310400 0.60362500 0.17924100 1.0
H H5 1 0.95310400 0.39637500 0.17924100 1.0
H H6 1 0.04689600 0.39637500 0.82075900 1.0
H H7 1 0.04689600 0.60362500 0.82075900 1.0
H H8 1 0.45310400 0.10362500 0.17924100 1.0
H H9 1 0.45310400 0.89637500 0.17924100 1.0
H H10 1 0.54689600 0.89637500 0.82075900 1.0
H H11 1 0.54689600 0.10362500 0.82075900 1.0
C C12 1 0.36057150 0.40206350 0.23945000 1.0
C C13 1 0.36057150 0.59793650 0.23945000 1.0
C C14 1 0.63942850 0.59793650 0.76055000 1.0
C C15 1 0.63942850 0.40206350 0.76055000 1.0
C C16 1 0.86057150 0.90206350 0.23945000 1.0
C C17 1 0.86057150 0.09793650 0.23945000 1.0
C C18 1 0.13942850 0.09793650 0.76055000 1.0
C C19 1 0.13942850 0.90206350 0.76055000 1.0
O O20 1 0.91202350 0.83237050 0.13051700 1.0
O O21 1 0.91202350 0.16762950 0.13051700 1.0
O O22 1 0.08797650 0.16762950 0.86948300 1.0
O O23 1 0.08797650 0.83237050 0.86948300 1.0
O O24 1 0.31103250 0.33072050 0.34907200 1.0
O O25 1 0.31103250 0.66927950 0.34907200 1.0
O O26 1 0.68896750 0.66927950 0.65092800 1.0
O O27 1 0.68896750 0.33072050 0.65092800 1.0
O O28 1 0.97670900 0.50000000 0.26901400 1.0
O O29 1 0.02329100 0.50000000 0.73098600 1.0
O O30 1 0.41202350 0.33237050 0.13051700 1.0
O O31 1 0.41202350 0.66762950 0.13051700 1.0
O O32 1 0.58797650 0.66762950 0.86948300 1.0
O O33 1 0.58797650 0.33237050 0.86948300 1.0
O O34 1 0.81103250 0.83072050 0.34907200 1.0
O O35 1 0.81103250 0.16927950 0.34907200 1.0
O O36 1 0.18896750 0.16927950 0.65092800 1.0
O O37 1 0.18896750 0.83072050 0.65092800 1.0
O O38 1 0.47670900 0.00000000 0.26901400 1.0
O O39 1 0.52329100 0.00000000 0.73098600 1.0
|
[
[
5.0555368901795426,
4.6289795981993525,
6.531728463069749
],
[
1.3988453552978166,
1.2808187837156817,
5.983187533097189
],
[
2.9691440261841855,
3.8444479532017493,
4.258809504950512
],
[
4.090607638860985,
2.6196422385498597,
4.258809504950514
],
[
3.4852382192931723,
2.065350428713284,
8.256106491216423
],
[
2.3637746066163734,
3.2901561433651754,
8.256106491216423
],
[
1.4298752383051996,
0.2452093544624191,
2.448341028552322
],
[
0.3699744315218799,
1.4027792929232623,
2.448341028552323
],
[
5.02450700717216,
5.664589027452616,
10.066574967614615
],
[
6.084413746728296,
4.507019088991772,
10.066577708803294
],
[
1.9965140006826743,
5.439065211400356,
4.1413748952351686
],
[
5.593536164033162,
1.5105799252077743,
4.1413748952351686
],
[
4.457868244794684,
0.4707331705146774,
8.373541100931767
],
[
0.8608460814441964,
4.39921845670726,
8.373541100931769
],
[
2.1356675101308547,
0.11635211054314343,
3.490853471193556
],
[
0.30366944381363065,
2.117167540925915,
3.4908534711935557
],
[
4.3187147353465045,
5.793446271371891,
9.024062524973381
],
[
6.150712801663728,
3.792630840989119,
9.024062524973381
],
[
3.3775201396180923,
3.0925443050707,
4.760730078786913
],
[
3.076862105859266,
2.817254076844334,
7.754185917380025
]
] |
[
[
5.932772817978244,
0,
2.741188678083468
],
[
0.5216094274991149,
5.909798381915034,
2.741188678083468
],
[
0,
0,
7.03253864
]
] |
[
56,
56,
1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.935569
| 3.2422
| 0.056248
| 12
| 12
|
[
"Ba",
"C",
"H",
"O"
] |
mp-16329
|
mp-16329
|
ErSbPt
|
# generated using pymatgen
data_ErSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65378510
_cell_length_b 4.65378510
_cell_length_c 4.65378510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbPt
_chemical_formula_sum 'Er1 Sb1 Pt1'
_cell_volume 71.26954327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ErSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58144600
_cell_length_b 6.58144600
_cell_length_c 6.58144600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbPt
_chemical_formula_sum 'Er4 Sb4 Pt4'
_cell_volume 285.07817368
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.50000000 0.00000000 1.0
Er Er2 1 0.50000000 0.00000000 0.00000000 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6868640802356687,
1.899899811261198,
4.6537851
],
[
0,
0,
0
],
[
4.030296120353502,
2.8498497168917964,
6.98067765
]
] |
[
[
4.030296120353503,
0,
2.32689255
],
[
1.3434320401178337,
3.799799622522395,
2.32689255
],
[
0,
0,
4.6537850999999995
]
] |
[
68,
51,
78
] |
[
1,
1,
1
] | -1.280474
| 0.287
| 0
| 216
| 216
|
[
"Er",
"Sb",
"Pt"
] |
mp-8121
|
mp-8121
|
SmCuSi
|
# generated using pymatgen
data_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19102155
_cell_length_b 4.19102155
_cell_length_c 7.74720200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999289
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuSi
_chemical_formula_sum 'Sm2 Cu2 Si2'
_cell_volume 117.84613148
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Si Si4 1 0.66666700 0.33333300 0.25000000 1
Si Si5 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19102155
_cell_length_b 4.19102155
_cell_length_c 7.74720200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuSi
_chemical_formula_sum 'Sm2 Cu2 Si2'
_cell_volume 117.84612305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Si Si4 1 0.66666667 0.33333333 0.25000000 1.0
Si Si5 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
0,
0,
3.873601
],
[
0,
0,
0
],
[
2.095511000199536,
1.2098436666963375,
5.8104015
],
[
-2.2911383902679817e-16,
2.4196873333926754,
1.9368005000000006
],
[
-2.2911383902679817e-16,
2.4196873333926754,
5.8104015
],
[
2.095511000199536,
1.2098436666963375,
1.9368005000000008
]
] |
[
[
4.191022000399071,
0,
1.1872199082079691e-15
],
[
-2.095511000199536,
3.6295310000890124,
2.56626056318254e-16
],
[
0,
0,
7.747202
]
] |
[
62,
62,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.617945
| 0
| 0
| 194
| 194
|
[
"Cu",
"Si",
"Sm"
] |
mp-1105614
|
mp-1105614
|
NdScS3
|
# generated using pymatgen
data_NdScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51551300
_cell_length_b 7.17013400
_cell_length_c 9.60943300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScS3
_chemical_formula_sum 'Nd4 Sc4 S12'
_cell_volume 448.92485479
_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 0.53786700 0.40260700 0.75000000 1
Nd Nd1 1 0.46213300 0.59739300 0.25000000 1
Nd Nd2 1 0.03786700 0.09739300 0.25000000 1
Nd Nd3 1 0.96213300 0.90260700 0.75000000 1
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1
S S8 1 0.82185000 0.18844000 0.56251500 1
S S9 1 0.17815000 0.81156000 0.06251500 1
S S10 1 0.32185000 0.31156000 0.06251500 1
S S11 1 0.67815000 0.68844000 0.56251500 1
S S12 1 0.82185000 0.18844000 0.93748500 1
S S13 1 0.17815000 0.81156000 0.43748500 1
S S14 1 0.32185000 0.31156000 0.43748500 1
S S15 1 0.67815000 0.68844000 0.93748500 1
S S16 1 0.87129800 0.46269800 0.25000000 1
S S17 1 0.12870200 0.53730200 0.75000000 1
S S18 1 0.37129800 0.03730200 0.75000000 1
S S19 1 0.62870200 0.96269800 0.25000000 1
|
# generated using pymatgen
data_NdScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51551300
_cell_length_b 7.17013400
_cell_length_c 9.60943300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScS3
_chemical_formula_sum 'Nd4 Sc4 S12'
_cell_volume 448.92485479
_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 0.53786700 0.40260700 0.75000000 1.0
Nd Nd1 1 0.46213300 0.59739300 0.25000000 1.0
Nd Nd2 1 0.03786700 0.09739300 0.25000000 1.0
Nd Nd3 1 0.96213300 0.90260700 0.75000000 1.0
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1.0
S S8 1 0.82185000 0.18844000 0.56251500 1.0
S S9 1 0.17815000 0.81156000 0.06251500 1.0
S S10 1 0.32185000 0.31156000 0.06251500 1.0
S S11 1 0.67815000 0.68844000 0.56251500 1.0
S S12 1 0.82185000 0.18844000 0.93748500 1.0
S S13 1 0.17815000 0.81156000 0.43748500 1.0
S S14 1 0.32185000 0.31156000 0.43748500 1.0
S S15 1 0.67815000 0.68844000 0.93748500 1.0
S S16 1 0.87129800 0.46269800 0.25000000 1.0
S S17 1 0.12870200 0.53730200 0.75000000 1.0
S S18 1 0.37129800 0.03730200 0.75000000 1.0
S S19 1 0.62870200 0.96269800 0.25000000 1.0
|
[
[
3.504479430771,
2.886746139338,
7.207074749999999
],
[
3.011033569229,
4.283387860662,
2.4023582500000003
],
[
0.24672293077099994,
0.6983208606619999,
2.40235825
],
[
6.268790069229,
6.471813139338001,
7.20707475
],
[
-2.195220413139402e-16,
3.585067,
2.195220413139402e-16
],
[
-2.195220413139402e-16,
3.585067,
4.8047165
],
[
3.2577565,
0,
4.8047165
],
[
3.2577565,
0,
1.9948005350632422e-16
],
[
5.35477435905,
1.35114005096,
5.405450203995
],
[
1.1607386409499996,
5.818993949039999,
0.6007337039950004
],
[
2.09701785905,
2.23392694904,
0.6007337039950003
],
[
4.41849514095,
4.93620705096,
5.405450203995
],
[
5.35477435905,
1.35114005096,
9.008699296005
],
[
1.1607386409499996,
5.818993949039999,
4.2039827960050005
],
[
2.09701785905,
2.23392694904,
4.2039827960050005
],
[
4.41849514095,
4.93620705096,
9.008699296005
],
[
5.676953445874,
3.317606661532,
2.4023582500000003
],
[
0.8385595541259999,
3.8525273384679997,
7.207074749999999
],
[
2.4191969458740004,
0.267460338468,
7.207074749999999
],
[
4.096316054126,
6.902673661532001,
2.4023582500000007
]
] |
[
[
6.515513,
0,
3.9896010701264845e-16
],
[
-4.390440826278804e-16,
7.170134,
4.390440826278804e-16
],
[
0,
0,
9.609433
]
] |
[
60,
60,
60,
60,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.302049
| 1.8593
| 0
| 62
| 62
|
[
"Nd",
"S",
"Sc"
] |
mp-1018107
|
mp-1018107
|
ZrTe2
|
# generated using pymatgen
data_ZrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98419964
_cell_length_b 3.98419964
_cell_length_c 6.99556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe2
_chemical_formula_sum 'Zr1 Te2'
_cell_volume 96.16913288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 0.66666700 0.33333300 0.74328200 1
Te Te2 1 0.33333300 0.66666700 0.25671800 1
|
# generated using pymatgen
data_ZrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98419964
_cell_length_b 3.98419964
_cell_length_c 6.99556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe2
_chemical_formula_sum 'Zr1 Te2'
_cell_volume 96.16912704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 0.66666667 0.33333333 0.74328200 1.0
Te Te2 1 0.33333333 0.66666667 0.25671800 1.0
|
[
[
0,
0,
0
],
[
-2.9547475571141407e-16,
2.3002786657012835,
1.7958877123879997
],
[
1.9920999991579378,
1.1501393328506417,
5.199678287612001
]
] |
[
[
3.9841999983158756,
0,
1.1286320033233805e-15
],
[
-1.9920999991579382,
3.450417998551925,
2.4396186681450185e-16
],
[
0,
0,
6.995566
]
] |
[
40,
52,
52
] |
[
1,
1,
1
] | -1.162082
| 0
| 0
| 164
| 164
|
[
"Zr",
"Te"
] |
mp-1173649
|
mp-1173649
|
NaNi2H3(SO5)2
|
# generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37340889
_cell_length_b 5.37340862
_cell_length_c 7.39398558
_cell_angle_alpha 69.30834420
_cell_angle_beta 69.30834321
_cell_angle_gamma 71.79728952
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2H3(SO5)2
_chemical_formula_sum 'Na1 Ni2 H3 S2 O10'
_cell_volume 182.49653375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50203200 0.50203200 0.49905100 1
Ni Ni1 1 0.00347200 0.50256900 0.99884700 1
Ni Ni2 1 0.50256900 0.00347200 0.99884700 1
H H3 1 0.30588000 0.30588000 0.22981300 1
H H4 1 0.50566800 0.50566800 0.99738700 1
H H5 1 0.69859900 0.69859900 0.76733600 1
S S6 1 0.09703800 0.09703800 0.70394800 1
S S7 1 0.90825800 0.90825800 0.29248400 1
O O8 1 0.22454000 0.22454000 0.49476000 1
O O9 1 0.34882500 0.34882500 0.08202000 1
O O10 1 0.19394100 0.19394100 0.83472400 1
O O11 1 0.21082300 0.82121700 0.24600900 1
O O12 1 0.18366200 0.79400900 0.75070400 1
O O13 1 0.82121700 0.21082300 0.24600900 1
O O14 1 0.79400900 0.18366200 0.75070400 1
O O15 1 0.81108600 0.81108600 0.16203900 1
O O16 1 0.65702100 0.65702100 0.91494400 1
O O17 1 0.78036200 0.78036200 0.50237500 1
|
# generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70551874
_cell_length_b 6.30143080
_cell_length_c 7.39398558
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.86107916
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2H3(SO5)2
_chemical_formula_sum 'Na2 Ni4 H6 S4 O20'
_cell_volume 364.99306794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni3 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni4 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni5 1 0.25000000 0.75000000 0.50000000 1.0
H H6 1 0.80384800 0.50000000 0.26923800 1.0
H H7 1 0.00000000 0.50000000 0.50000000 1.0
H H8 1 0.19615200 0.50000000 0.73076200 1.0
H H9 1 0.30384800 0.00000000 0.26923800 1.0
H H10 1 0.50000000 0.00000000 0.50000000 1.0
H H11 1 0.69615200 0.00000000 0.73076200 1.0
S S12 1 0.59500600 0.50000000 0.79510300 1.0
S S13 1 0.40499400 0.50000000 0.20489700 1.0
S S14 1 0.09500600 0.00000000 0.79510300 1.0
S S15 1 0.90499400 0.00000000 0.20489700 1.0
O O16 1 0.72250800 0.50000000 0.00429100 1.0
O O17 1 0.84679300 0.50000000 0.41703100 1.0
O O18 1 0.69190900 0.50000000 0.66432700 1.0
O O19 1 0.01398800 0.80722900 0.25304200 1.0
O O20 1 0.98601200 0.80722900 0.74695800 1.0
O O21 1 0.01398800 0.19277100 0.25304200 1.0
O O22 1 0.98601200 0.19277100 0.74695800 1.0
O O23 1 0.30809100 0.50000000 0.33567300 1.0
O O24 1 0.15320700 0.50000000 0.58296900 1.0
O O25 1 0.27749200 0.50000000 0.99570900 1.0
O O26 1 0.22250800 0.00000000 0.00429100 1.0
O O27 1 0.34679300 0.00000000 0.41703100 1.0
O O28 1 0.19190900 0.00000000 0.66432700 1.0
O O29 1 0.51398800 0.30722900 0.25304200 1.0
O O30 1 0.48601200 0.30722900 0.74695800 1.0
O O31 1 0.51398800 0.69277100 0.25304200 1.0
O O32 1 0.48601200 0.69277100 0.74695800 1.0
O O33 1 0.80809100 0.00000000 0.33567300 1.0
O O34 1 0.65320700 0.00000000 0.58296900 1.0
O O35 1 0.77749200 0.00000000 0.99570900 1.0
|
[
[
3.0395797734989345,
2.445039540843819,
5.594926450609362
],
[
3.5739125063647905,
4.892985821494572,
2.845004888101598
],
[
5.545162532265592,
2.4424028528770556,
2.8450047971370336
],
[
4.236884925097758,
3.408152423630658,
8.33050958689276
],
[
3.0173857528862804,
2.427186659191769,
1.8964303948053127
],
[
1.8397414759831,
1.4798889941720517,
2.8648139173497102
],
[
5.511649406062529,
4.433573630995197,
5.6177907813844445
],
[
0.559990054743154,
0.45045628947260336,
5.579731844504009
],
[
4.733381524831884,
3.8075345450766878,
6.680364875291506
],
[
3.974750102432624,
3.1972910367914684,
9.260215325491405
],
[
4.920156782457463,
3.9577766588476124,
4.282868492403737
],
[
1.7487813262679506,
3.8748854740154037,
7.412799253818716
],
[
1.9148074081418867,
4.008246892758895,
3.784318468874249
],
[
4.159613666093062,
0.8778305116607504,
7.412799142569352
],
[
4.325454115211807,
1.0114227019767514,
3.7843183576334494
],
[
1.1531246452197286,
0.9275740606202995,
6.913228188710615
],
[
2.093532177037262,
1.6840383652746207,
1.9312852039752426
],
[
1.3406628986034423,
1.0784299285734318,
4.513455901390097
]
] |
[
[
5.026799577123503,
0,
1.8986327209129377
],
[
1.0771664879628768,
4.910033457659567,
1.8986329031712261
],
[
0,
0,
7.39398558
]
] |
[
11,
28,
28,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.759805
| 4.1079
| 0.000448
| 12
| 12
|
[
"H",
"Na",
"Ni",
"O",
"S"
] |
mp-1080116
|
mp-1080116
|
SmCuSb2
|
# generated using pymatgen
data_SmCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33714000
_cell_length_b 4.33714000
_cell_length_c 10.02484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuSb2
_chemical_formula_sum 'Sm2 Cu2 Sb4'
_cell_volume 188.57526295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.75058000 1
Sm Sm1 1 0.50000000 0.00000000 0.24942000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.34368900 1
Sb Sb7 1 0.50000000 0.00000000 0.65631100 1
|
# generated using pymatgen
data_SmCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33714000
_cell_length_b 4.33714000
_cell_length_c 10.02484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuSb2
_chemical_formula_sum 'Sm2 Cu2 Sb4'
_cell_volume 188.57526295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.75058000 1.0
Sm Sm1 1 0.50000000 0.00000000 0.24942000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.34368900 1.0
Sb Sb7 1 0.50000000 0.00000000 0.65631100 1.0
|
[
[
-1.3278661546134879e-16,
2.16857,
7.52445116242
],
[
2.16857,
0,
2.50039783758
],
[
2.16857,
2.16857,
5.0124245
],
[
0,
0,
5.0124245
],
[
2.16857,
2.16857,
2.6557323092269757e-16
],
[
0,
0,
0
],
[
-1.3278661546134879e-16,
2.16857,
3.445430327961
],
[
2.16857,
0,
6.579418672039
]
] |
[
[
4.33714,
0,
2.6557323092269757e-16
],
[
-2.6557323092269757e-16,
4.33714,
2.6557323092269757e-16
],
[
0,
0,
10.024849
]
] |
[
62,
62,
29,
29,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.749904
| 0
| 0
| 129
| 129
|
[
"Cu",
"Sb",
"Sm"
] |
mp-1076439
|
mp-1076439
|
Ba2Co2O5
|
# generated using pymatgen
data_Ba2Co2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59507674
_cell_length_b 9.59507674
_cell_length_c 9.59507674
_cell_angle_alpha 145.70719326
_cell_angle_beta 145.49686328
_cell_angle_gamma 49.43847446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Co2O5
_chemical_formula_sum 'Ba4 Co4 O10'
_cell_volume 280.63351542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88525700 0.38428700 0.49226300 1
Ba Ba1 1 0.11474300 0.60700600 0.49902900 1
Ba Ba2 1 0.39202300 0.88428700 0.49902900 1
Ba Ba3 1 0.60797700 0.10700600 0.49226300 1
Co Co4 1 0.00000000 0.99607900 0.99607900 1
Co Co5 1 0.50000000 0.49607900 0.99607900 1
Co Co6 1 0.81679600 0.77309100 0.08988700 1
Co Co7 1 0.18320400 0.27309100 0.95629500 1
O O8 1 0.75093300 0.74961100 0.49589800 1
O O9 1 0.24906700 0.74496400 0.99867800 1
O O10 1 0.75371400 0.24961100 0.99867800 1
O O11 1 0.24628600 0.24496400 0.49589800 1
O O12 1 0.82616700 0.83663200 0.96796500 1
O O13 1 0.17383300 0.14179800 0.01046400 1
O O14 1 0.36866600 0.33663200 0.01046400 1
O O15 1 0.63133400 0.64179800 0.96796500 1
O O16 1 0.89717400 0.10253200 0.49970600 1
O O17 1 0.10282600 0.60253200 0.20535800 1
|
# generated using pymatgen
data_Ba2Co2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65753200
_cell_length_b 5.69118000
_cell_length_c 17.43171800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Co2O5
_chemical_formula_sum 'Ba8 Co8 O20'
_cell_volume 561.26703087
_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 0.00435400 0.49661650 0.38864000 1.0
Ba Ba1 1 0.50435400 0.00338350 0.11136000 1.0
Ba Ba2 1 0.50435400 0.00338350 0.38864000 1.0
Ba Ba3 1 0.00435400 0.49661650 0.11136000 1.0
Ba Ba4 1 0.50435400 0.99661650 0.88864000 1.0
Ba Ba5 1 0.00435400 0.50338350 0.61136000 1.0
Ba Ba6 1 0.00435400 0.50338350 0.88864000 1.0
Ba Ba7 1 0.50435400 0.99661650 0.61136000 1.0
Co Co8 1 0.50392150 0.50000000 0.50000000 1.0
Co Co9 1 0.00392150 0.00000000 0.50000000 1.0
Co Co10 1 0.47690950 0.56679600 0.25000000 1.0
Co Co11 1 0.97690950 0.93320400 0.25000000 1.0
Co Co12 1 0.00392150 0.00000000 0.00000000 1.0
Co Co13 1 0.50392150 0.50000000 0.00000000 1.0
Co Co14 1 0.97690950 0.06679600 0.75000000 1.0
Co Co15 1 0.47690950 0.43320400 0.75000000 1.0
O O16 1 0.25271250 0.74861000 0.00232250 1.0
O O17 1 0.75271250 0.75139000 0.49767750 1.0
O O18 1 0.75271250 0.75139000 0.00232250 1.0
O O19 1 0.25271250 0.74861000 0.49767750 1.0
O O20 1 0.51078550 0.47875000 0.34741650 1.0
O O21 1 0.01078550 0.02125000 0.15258350 1.0
O O22 1 0.01078550 0.02125000 0.34741650 1.0
O O23 1 0.51078550 0.47875000 0.15258350 1.0
O O24 1 0.14746850 0.64717400 0.25000000 1.0
O O25 1 0.64746850 0.85282600 0.25000000 1.0
O O26 1 0.75271250 0.24861000 0.50232250 1.0
O O27 1 0.25271250 0.25139000 0.99767750 1.0
O O28 1 0.25271250 0.25139000 0.50232250 1.0
O O29 1 0.75271250 0.24861000 0.99767750 1.0
O O30 1 0.01078550 0.97875000 0.84741650 1.0
O O31 1 0.51078550 0.52125000 0.65258350 1.0
O O32 1 0.51078550 0.52125000 0.84741650 1.0
O O33 1 0.01078550 0.97875000 0.65258350 1.0
O O34 1 0.64746850 0.14717400 0.75000000 1.0
O O35 1 0.14746850 0.35282600 0.75000000 1.0
|
[
[
3.221772261246792,
0.620775796668916,
0.9309020181231127
],
[
1.616494086703536,
4.78936509792959,
5.322947694101796
],
[
0.2618863191412753,
3.2892412306753163,
0.9323723986018606
],
[
4.576380028809053,
2.12089966392319,
5.321477313623047
],
[
4.864145255322737,
5.4101408945985066,
6.245874967392819
],
[
2.421474006833374,
2.7050704472992533,
-1.6713309263304834
],
[
1.380950645075048,
0.9911594524540244,
4.032828614939303
],
[
3.7540554617370976,
4.4189814421444815,
2.1294784848011195
],
[
3.897642109442822,
1.3474875621949671,
7.8875745936066375
],
[
3.6614180588575027,
4.06265333240354,
-2.473143862666489
],
[
1.1960446237846802,
1.3324419603670878,
8.726221212033941
],
[
0.9569350405655959,
4.077698934231419,
-1.6438690462016856
],
[
0.6760499533332625,
0.9404610221307422,
2.3981844059639745
],
[
4.092677981094755,
4.469679872467764,
3.877119779677951
],
[
3.1408520463808998,
3.4156058915504537,
0.7920442328176263
],
[
1.627875888047119,
1.9945350030480533,
5.4832599528243
],
[
3.2037910919011967,
0.5563031476279859,
3.6190105261773082
],
[
0.08710364556451691,
4.8538377469705205,
3.1122545975906375
]
] |
[
[
5.406080503950047,
0,
-1.6679214348921079
],
[
-0.5207380069713226,
5.4101408945985066,
-1.6878202576612837
],
[
0,
0,
9.59507674
]
] |
[
56,
56,
56,
56,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.06013
| 0
| 0.039498
| 46
| 46
|
[
"Ba",
"Co",
"O"
] |
mp-1222092
|
mp-1222092
|
Mn12Rh4N
|
# generated using pymatgen
data_Mn12Rh4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11791929
_cell_length_b 5.22473160
_cell_length_c 9.03777477
_cell_angle_alpha 89.99453855
_cell_angle_beta 90.04131232
_cell_angle_gamma 89.98768586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12Rh4N
_chemical_formula_sum 'Mn12 Rh4 N1'
_cell_volume 194.44787625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76331500 0.99995800 0.17038000 1
Mn Mn1 1 0.75156900 0.49992600 0.65796400 1
Mn Mn2 1 0.75050500 0.73352700 0.42163800 1
Mn Mn3 1 0.76443900 0.25812200 0.91350800 1
Mn Mn4 1 0.75051500 0.26664700 0.42175100 1
Mn Mn5 1 0.76425600 0.74210600 0.91367100 1
Mn Mn6 1 0.24843100 0.50007400 0.34203600 1
Mn Mn7 1 0.23668500 0.00004200 0.82962000 1
Mn Mn8 1 0.23556100 0.74187800 0.08649200 1
Mn Mn9 1 0.24949500 0.26647300 0.57836200 1
Mn Mn10 1 0.23574400 0.25789400 0.08632900 1
Mn Mn11 1 0.24948500 0.73335300 0.57824900 1
Rh Rh12 1 0.74431900 0.49996600 0.17182200 1
Rh Rh13 1 0.74837600 0.99976700 0.66216400 1
Rh Rh14 1 0.25162400 0.00023300 0.33783600 1
Rh Rh15 1 0.25568100 0.50003400 0.82817800 1
N N16 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mn12Rh4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11791929
_cell_length_b 5.22473160
_cell_length_c 9.03777477
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04131232
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn12Rh4N
_chemical_formula_sum 'Mn12 Rh4 N1'
_cell_volume 194.44788187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23668500 0.00000000 0.82962000 1.0
Mn Mn1 1 0.24843100 0.50000000 0.34203600 1.0
Mn Mn2 1 0.24949500 0.26647300 0.57836200 1.0
Mn Mn3 1 0.23556100 0.74187800 0.08649200 1.0
Mn Mn4 1 0.24949500 0.73352700 0.57836200 1.0
Mn Mn5 1 0.23556100 0.25812200 0.08649200 1.0
Mn Mn6 1 0.75156900 0.50000000 0.65796400 1.0
Mn Mn7 1 0.76331500 0.00000000 0.17038000 1.0
Mn Mn8 1 0.76443900 0.25812200 0.91350800 1.0
Mn Mn9 1 0.75050500 0.73352700 0.42163800 1.0
Mn Mn10 1 0.76443900 0.74187800 0.91350800 1.0
Mn Mn11 1 0.75050500 0.26647300 0.42163800 1.0
Rh Rh12 1 0.25568100 0.50000000 0.82817800 1.0
Rh Rh13 1 0.25162400 0.00000000 0.33783600 1.0
Rh Rh14 1 0.74837600 0.00000000 0.66216400 1.0
Rh Rh15 1 0.74431900 0.50000000 0.17182200 1.0
N N16 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.144391969230293,
5.224512016796445,
1.5380876569632254
],
[
3.095461230557127,
2.61197909763108,
5.944547878876655
],
[
3.0913421627170057,
3.8324815903714415,
3.8088062164239944
],
[
3.1481872267083055,
1.348618132761108,
8.253938357582042
],
[
3.0908589093013634,
1.3931589684193955,
3.8095949383491003
],
[
3.1479772926930427,
3.877304561528327,
8.255653093343195
],
[
1.0235802596474473,
2.612752357886497,
3.090755746205663
],
[
0.9746495209742809,
0.00021943872113173822,
7.497215968119093
],
[
0.9708542634962685,
3.876113322756469,
0.7813652675002756
],
[
1.027699327487568,
1.3922498651461352,
5.226497408658324
],
[
0.9710641975115312,
1.34742689398925,
0.7796505317391229
],
[
1.0281825809032106,
3.8315724870981818,
5.225708686733218
],
[
3.065606368396131,
2.612188086889301,
1.5509275230269193
],
[
3.082874174403571,
5.223514093088441,
5.982764945728581
],
[
1.036167315801003,
0.0012173624291355954,
3.052538679353737
],
[
1.0534351218084423,
2.612543368628276,
7.484376102055398
],
[
2.0589591097807505,
0,
-0.0014845839095625954
]
] |
[
[
4.117918219561501,
0,
-0.002969167819125191
],
[
0.001123270643073025,
5.224731455517577,
0.000498022901442716
],
[
0,
0,
9.03777477
]
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
45,
45,
45,
45,
7
] |
[
1,
1,
1
] | -0.093085
| 0
| 0.06324
| 10
| 10
|
[
"Mn",
"N",
"Rh"
] |
mp-1071127
|
mp-1071127
|
Ca2GePd3
|
# generated using pymatgen
data_Ca2GePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29028614
_cell_length_b 5.29028614
_cell_length_c 5.29028556
_cell_angle_alpha 64.69766690
_cell_angle_beta 64.69766690
_cell_angle_gamma 64.69766607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GePd3
_chemical_formula_sum 'Ca2 Ge1 Pd3'
_cell_volume 115.46227656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87080700 0.87080700 0.87080700 1
Ca Ca1 1 0.12919300 0.12919300 0.12919300 1
Ge Ge2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ca2GePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66137387
_cell_length_b 5.66137387
_cell_length_c 12.47920941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GePd3
_chemical_formula_sum 'Ca6 Ge3 Pd9'
_cell_volume 346.38683465
_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 0.53747367 1.0
Ca Ca1 1 0.33333333 0.66666667 0.79585967 1.0
Ca Ca2 1 0.00000000 0.00000000 0.87080700 1.0
Ca Ca3 1 0.00000000 0.00000000 0.12919300 1.0
Ca Ca4 1 0.66666667 0.33333333 0.20414033 1.0
Ca Ca5 1 0.66666667 0.33333333 0.46252633 1.0
Ge Ge6 1 0.33333333 0.66666667 0.16666667 1.0
Ge Ge7 1 1.00000000 1.00000000 0.50000000 1.0
Ge Ge8 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd9 1 0.16666667 0.33333333 0.33333333 1.0
Pd Pd10 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.83333333 0.66666667 0.66666667 1.0
Pd Pd13 1 0.66666667 0.83333333 0.33333333 1.0
Pd Pd14 1 0.16666667 0.83333333 0.33333333 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd16 1 0.33333333 0.16666667 0.66666667 1.0
Pd Pd17 1 0.83333333 0.16666667 0.66666667 1.0
|
[
[
0.802912833704519,
0.5895506122101134,
1.2676889796616464
],
[
5.411919500125632,
3.9737818609897695,
8.544676857973883
],
[
3.1074161669150757,
2.281666236599941,
4.906182918817766
],
[
3.1074161669150757,
2.281666236599941,
7.551325698817766
],
[
2.391381657835645,
4.1358804044057654e-17,
3.7756628494088824
],
[
0.7160345090794306,
2.281666236599941,
3.775662849408883
]
] |
[
[
4.78276331567129,
0,
2.261040138817765
],
[
1.4320690181588611,
4.563332473199882,
2.2610401388177657
],
[
0,
0,
5.29028556
]
] |
[
20,
20,
32,
46,
46,
46
] |
[
1,
1,
1
] | -0.791431
| 0
| 0
| 166
| 166
|
[
"Ca",
"Ge",
"Pd"
] |
mp-1223589
|
mp-1223589
|
La2CuSn4
|
# generated using pymatgen
data_La2CuSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57146300
_cell_length_b 4.65295500
_cell_length_c 9.19193895
_cell_angle_alpha 75.33898092
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuSn4
_chemical_formula_sum 'La2 Cu1 Sn4'
_cell_volume 189.15390425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.90521700 0.18956500 1
La La1 1 0.75000000 0.11083900 0.77832200 1
Cu Cu2 1 0.25000000 0.69382500 0.61234900 1
Sn Sn3 1 0.25000000 0.26819300 0.46361400 1
Sn Sn4 1 0.75000000 0.76830600 0.46338800 1
Sn Sn5 1 0.25000000 0.55009700 0.89980600 1
Sn Sn6 1 0.75000000 0.44352200 0.11295600 1
|
# generated using pymatgen
data_La2CuSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65295500
_cell_length_b 17.78530200
_cell_length_c 4.57146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuSn4
_chemical_formula_sum 'La4 Cu2 Sn8'
_cell_volume 378.30780843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.90521700 0.00000000 1.0
La La1 1 0.50000000 0.61083850 0.50000000 1.0
La La2 1 0.50000000 0.40521700 0.00000000 1.0
La La3 1 0.00000000 0.11083850 0.50000000 1.0
Cu Cu4 1 0.00000000 0.69382500 0.00000000 1.0
Cu Cu5 1 0.50000000 0.19382500 0.00000000 1.0
Sn Sn6 1 0.50000000 0.76819250 0.00000000 1.0
Sn Sn7 1 0.00000000 0.76830550 0.50000000 1.0
Sn Sn8 1 0.00000000 0.55009650 0.00000000 1.0
Sn Sn9 1 0.50000000 0.94352150 0.50000000 1.0
Sn Sn10 1 0.00000000 0.26819250 0.00000000 1.0
Sn Sn11 1 0.50000000 0.26830550 0.50000000 1.0
Sn Sn12 1 0.50000000 0.05009650 0.00000000 1.0
Sn Sn13 1 0.00000000 0.44352150 0.50000000 1.0
|
[
[
1.14286575,
0.42665697501889865,
1.6308487419108126
],
[
3.4285972499999993,
4.002518859749514,
6.107157387419383
],
[
1.14286575,
1.378228700274694,
5.268105121262434
],
[
1.1428657499999997,
3.2941967981014826,
3.3996904997580946
],
[
3.4285972499999997,
1.0429602790617267,
3.986576973383546
],
[
1.1428657499999997,
2.025218427886383,
7.741128126132646
],
[
3.4285972499999997,
2.504961070082572,
0.38294188233009147
]
] |
[
[
4.571463,
0,
2.7992137651852783e-16
],
[
-2.7563466628198693e-16,
4.5014557090892575,
-1.1776615520312803
],
[
0,
0,
9.191938697203815
]
] |
[
57,
57,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.604276
| 0
| 0.002996
| 38
| 38
|
[
"Cu",
"La",
"Sn"
] |
mp-27362
|
mp-27362
|
Nb(SCl)2
|
# generated using pymatgen
data_Nb(SCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44957514
_cell_length_b 6.44957514
_cell_length_c 7.41377964
_cell_angle_alpha 80.23136789
_cell_angle_beta 80.23136789
_cell_angle_gamma 120.73403186
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(SCl)2
_chemical_formula_sum 'Nb2 S4 Cl4'
_cell_volume 248.98151493
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12967500 0.87032500 0.00000000 1
Nb Nb1 1 0.87032500 0.12967500 0.00000000 1
S S2 1 0.85795700 0.85795700 0.29279000 1
S S3 1 0.14204300 0.14204300 0.70721000 1
S S4 1 0.33702300 0.33702300 0.87137500 1
S S5 1 0.66297700 0.66297700 0.12862500 1
Cl Cl6 1 0.43173500 0.01727800 0.20806900 1
Cl Cl7 1 0.98272200 0.56826500 0.79193100 1
Cl Cl8 1 0.56826500 0.98272200 0.79193100 1
Cl Cl9 1 0.01727800 0.43173500 0.20806900 1
|
# generated using pymatgen
data_Nb(SCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37788600
_cell_length_b 11.21207600
_cell_length_c 7.41377964
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06916504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(SCl)2
_chemical_formula_sum 'Nb4 S8 Cl8'
_cell_volume 497.96302959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.87032500 0.00000000 1.0
Nb Nb1 1 0.50000000 0.62967500 0.00000000 1.0
Nb Nb2 1 0.50000000 0.37032500 0.00000000 1.0
Nb Nb3 1 0.00000000 0.12967500 0.00000000 1.0
S S4 1 0.85795700 0.00000000 0.70721000 1.0
S S5 1 0.14204300 0.00000000 0.29279000 1.0
S S6 1 0.33702300 0.00000000 0.12862500 1.0
S S7 1 0.66297700 0.00000000 0.87137500 1.0
S S8 1 0.35795700 0.50000000 0.70721000 1.0
S S9 1 0.64204300 0.50000000 0.29279000 1.0
S S10 1 0.83702300 0.50000000 0.12862500 1.0
S S11 1 0.16297700 0.50000000 0.87137500 1.0
Cl Cl12 1 0.22450650 0.79277150 0.79193100 1.0
Cl Cl13 1 0.77549350 0.79277150 0.20806900 1.0
Cl Cl14 1 0.27549350 0.70722850 0.20806900 1.0
Cl Cl15 1 0.72450650 0.70722850 0.79193100 1.0
Cl Cl16 1 0.72450650 0.29277150 0.79193100 1.0
Cl Cl17 1 0.27549350 0.29277150 0.20806900 1.0
Cl Cl18 1 0.77549350 0.20722850 0.20806900 1.0
Cl Cl19 1 0.22450650 0.20722850 0.79193100 1.0
|
[
[
2.995307395174997,
4.152112043254141,
8.508078986321488
],
[
5.990614790349992,
1.45392595479371,
9.602378332642974
],
[
0.8509248966656842,
1.117476990552986e-16,
5.553974223303486
],
[
8.134997288859305,
5.606037998047851,
5.142703455660977
],
[
6.966947217036863,
5.606037998047851,
3.498887347968849
],
[
2.018974968488125,
1.953277748004717e-17,
7.1977903309956135
],
[
7.640990226095278,
3.2825763074909324,
8.662745330659453
],
[
4.340239354604707,
3.2825763074909324,
3.128231694626497
],
[
1.3449319594297113,
2.3234616905569183,
2.03393234830501
],
[
4.645682830920282,
2.3234616905569183,
7.568445984337965
]
] |
[
[
5.990614790349992,
0,
2.1885986926429752
],
[
2.9953073951749976,
5.606037998047851,
1.0942993463214878
],
[
0,
0,
7.41377964
]
] |
[
41,
41,
16,
16,
16,
16,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.45829
| 1.593
| 0
| 12
| 12
|
[
"Cl",
"Nb",
"S"
] |
mp-22130
|
mp-22130
|
Ti(FeGe)6
|
# generated using pymatgen
data_Ti(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02516118
_cell_length_b 5.02516118
_cell_length_c 8.04969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(FeGe)6
_chemical_formula_sum 'Ti1 Fe6 Ge6'
_cell_volume 176.03946594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.24842900 1
Fe Fe2 1 0.50000000 0.50000000 0.24842900 1
Fe Fe3 1 0.00000000 0.50000000 0.24842900 1
Fe Fe4 1 0.50000000 0.00000000 0.75157100 1
Fe Fe5 1 0.50000000 0.50000000 0.75157100 1
Fe Fe6 1 0.00000000 0.50000000 0.75157100 1
Ge Ge7 1 0.33333300 0.66666700 0.50000000 1
Ge Ge8 1 0.66666700 0.33333300 0.50000000 1
Ge Ge9 1 0.33333300 0.66666700 0.00000000 1
Ge Ge10 1 0.66666700 0.33333300 0.00000000 1
Ge Ge11 1 0.00000000 0.00000000 0.66285600 1
Ge Ge12 1 0.00000000 0.00000000 0.33714400 1
|
# generated using pymatgen
data_Ti(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02516118
_cell_length_b 5.02516118
_cell_length_c 8.04969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(FeGe)6
_chemical_formula_sum 'Ti1 Fe6 Ge6'
_cell_volume 176.03944692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.24842900 1.0
Fe Fe2 1 0.50000000 0.50000000 0.24842900 1.0
Fe Fe3 1 0.00000000 0.50000000 0.24842900 1.0
Fe Fe4 1 0.50000000 0.00000000 0.75157100 1.0
Fe Fe5 1 0.50000000 0.50000000 0.75157100 1.0
Fe Fe6 1 0.00000000 0.50000000 0.75157100 1.0
Ge Ge7 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge8 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge9 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge10 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.66285600 1.0
Ge Ge12 1 0.00000000 0.00000000 0.33714400 1.0
|
[
[
0,
0,
0
],
[
1.2562905006489262,
2.175958501264217,
6.049916569274001
],
[
2.512581001297854,
1.2049806791353712e-16,
6.049916569274001
],
[
-1.2562905006489267,
2.175958501264216,
6.049916569274001
],
[
1.2562905006489262,
2.175958501264217,
1.9997774307260001
],
[
2.512581001297854,
1.2049806791353712e-16,
1.9997774307260001
],
[
-1.2562905006489267,
2.175958501264216,
1.9997774307259994
],
[
2.5125810012978547,
1.4506390008428107,
4.024847000000001
],
[
-1.3702062448586074e-15,
2.9012780016856223,
4.024847000000001
],
[
2.5125810012978547,
1.4506390008428107,
8.049694000000002
],
[
-1.3702062448586074e-15,
2.9012780016856223,
6.796390983543611e-16
],
[
0,
0,
2.7139060339360004
],
[
0,
0,
5.335787966063999
]
] |
[
[
5.025162002595708,
0,
1.42351253963443e-15
],
[
-2.5125810012978547,
4.351917002528433,
3.077023777143268e-16
],
[
0,
0,
8.049694
]
] |
[
22,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.208288
| 0
| 0.014891
| 191
| 191
|
[
"Fe",
"Ge",
"Ti"
] |
mp-1001024
|
mp-1001024
|
Y2MgS4
|
# generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90955079
_cell_length_b 7.90955079
_cell_length_c 7.90955079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgS4
_chemical_formula_sum 'Y4 Mg2 S8'
_cell_volume 349.89719401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.12500000 0.62500000 1
Y Y1 1 0.62500000 0.62500000 0.12500000 1
Y Y2 1 0.12500000 0.62500000 0.62500000 1
Y Y3 1 0.62500000 0.62500000 0.62500000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1
S S6 1 0.37958500 0.37958500 0.37958500 1
S S7 1 0.86124400 0.37958500 0.37958500 1
S S8 1 0.37958500 0.86124400 0.37958500 1
S S9 1 0.37958500 0.37958500 0.86124400 1
S S10 1 0.87041500 0.87041500 0.38875600 1
S S11 1 0.87041500 0.38875600 0.87041500 1
S S12 1 0.38875600 0.87041500 0.87041500 1
S S13 1 0.87041500 0.87041500 0.87041500 1
|
# generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18579400
_cell_length_b 11.18579400
_cell_length_c 11.18579400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgS4
_chemical_formula_sum 'Y16 Mg8 S32'
_cell_volume 1399.58877585
_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
Y Y0 1 0.37500000 0.37500000 0.12500000 1.0
Y Y1 1 0.12500000 0.87500000 0.87500000 1.0
Y Y2 1 0.37500000 0.62500000 0.87500000 1.0
Y Y3 1 0.12500000 0.12500000 0.12500000 1.0
Y Y4 1 0.37500000 0.87500000 0.62500000 1.0
Y Y5 1 0.12500000 0.37500000 0.37500000 1.0
Y Y6 1 0.37500000 0.12500000 0.37500000 1.0
Y Y7 1 0.12500000 0.62500000 0.62500000 1.0
Y Y8 1 0.87500000 0.37500000 0.62500000 1.0
Y Y9 1 0.62500000 0.87500000 0.37500000 1.0
Y Y10 1 0.87500000 0.62500000 0.37500000 1.0
Y Y11 1 0.62500000 0.12500000 0.62500000 1.0
Y Y12 1 0.87500000 0.87500000 0.12500000 1.0
Y Y13 1 0.62500000 0.37500000 0.87500000 1.0
Y Y14 1 0.87500000 0.12500000 0.87500000 1.0
Y Y15 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg16 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg17 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg18 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg19 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg20 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg21 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg22 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg23 1 0.75000000 0.75000000 0.75000000 1.0
S S24 1 0.37958500 0.37958500 0.87958500 1.0
S S25 1 0.12041500 0.87958500 0.12041500 1.0
S S26 1 0.12041500 0.12041500 0.87958500 1.0
S S27 1 0.37958500 0.62041500 0.12041500 1.0
S S28 1 0.37041500 0.12958500 0.12958500 1.0
S S29 1 0.12958500 0.12958500 0.37041500 1.0
S S30 1 0.12958500 0.37041500 0.12958500 1.0
S S31 1 0.37041500 0.37041500 0.37041500 1.0
S S32 1 0.37958500 0.87958500 0.37958500 1.0
S S33 1 0.12041500 0.37958500 0.62041500 1.0
S S34 1 0.12041500 0.62041500 0.37958500 1.0
S S35 1 0.37958500 0.12041500 0.62041500 1.0
S S36 1 0.37041500 0.62958500 0.62958500 1.0
S S37 1 0.12958500 0.62958500 0.87041500 1.0
S S38 1 0.12958500 0.87041500 0.62958500 1.0
S S39 1 0.37041500 0.87041500 0.87041500 1.0
S S40 1 0.87958500 0.37958500 0.37958500 1.0
S S41 1 0.62041500 0.87958500 0.62041500 1.0
S S42 1 0.62041500 0.12041500 0.37958500 1.0
S S43 1 0.87958500 0.62041500 0.62041500 1.0
S S44 1 0.87041500 0.12958500 0.62958500 1.0
S S45 1 0.62958500 0.12958500 0.87041500 1.0
S S46 1 0.62958500 0.37041500 0.62958500 1.0
S S47 1 0.87041500 0.37041500 0.87041500 1.0
S S48 1 0.87958500 0.87958500 0.87958500 1.0
S S49 1 0.62041500 0.37958500 0.12041500 1.0
S S50 1 0.62041500 0.62041500 0.87958500 1.0
S S51 1 0.87958500 0.12041500 0.12041500 1.0
S S52 1 0.87041500 0.62958500 0.12958500 1.0
S S53 1 0.62958500 0.62958500 0.37041500 1.0
S S54 1 0.62958500 0.87041500 0.12958500 1.0
S S55 1 0.87041500 0.87041500 0.37041500 1.0
|
[
[
3.4249359583316377,
2.4217954412659473,
5.9321630925
],
[
4.566581277775517,
5.650856029620546,
7.90955079
],
[
3.424935958331638,
2.421795441265948,
9.8869384875
],
[
6.849871916663277,
2.421795441265949,
7.909550789999999
],
[
0,
0,
0
],
[
6.849871916663276,
4.843590882531896,
11.864326185000001
],
[
2.3670417395221603,
4.0067152498480345,
7.909550789999999
],
[
5.666344197030278,
4.0067152498480345,
6.004697628019694
],
[
5.666344197030278,
4.0067152498480345,
9.814403951980305
],
[
4.56657671119424,
0.896103061995461,
7.909550789999999
],
[
2.2832952054690367,
3.9474878205364354,
3.954775395
],
[
1.1835277196329987,
0.8368756326838607,
2.049922233019695
],
[
1.1835277196329956,
0.8368756326838607,
5.8596285569803035
],
[
4.482830177141116,
0.8368756326838614,
3.954775395
]
] |
[
[
6.849871916663277,
0,
3.9547753949999995
],
[
2.283290638887757,
6.458121176709195,
3.954775395000001
],
[
0,
0,
7.90955079
]
] |
[
39,
39,
39,
39,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.173433
| 1.7768
| 0.003023
| 227
| 227
|
[
"Mg",
"S",
"Y"
] |
mp-1225205
|
mp-1225205
|
EuGaAu
|
# generated using pymatgen
data_EuGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84914056
_cell_length_b 5.84914056
_cell_length_c 7.58003085
_cell_angle_alpha 52.13088917
_cell_angle_beta 52.13088917
_cell_angle_gamma 47.28348303
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGaAu
_chemical_formula_sum 'Eu2 Ga2 Au2'
_cell_volume 141.42898502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54120400 0.54120400 0.70379600 1
Eu Eu1 1 0.45879600 0.45879600 0.29620400 1
Ga Ga2 1 0.83541900 0.83541900 0.11180500 1
Ga Ga3 1 0.16458100 0.16458100 0.88819500 1
Au Au4 1 0.17696700 0.17696700 0.27270600 1
Au Au5 1 0.82303300 0.82303300 0.72729400 1
|
# generated using pymatgen
data_EuGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71645399
_cell_length_b 4.69120400
_cell_length_c 7.58003085
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.07483760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGaAu
_chemical_formula_sum 'Eu4 Ga4 Au4'
_cell_volume 282.85796993
_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 0.54120400 0.00000000 0.29620400 1.0
Eu Eu1 1 0.45879600 0.00000000 0.70379600 1.0
Eu Eu2 1 0.04120400 0.50000000 0.29620400 1.0
Eu Eu3 1 0.95879600 0.50000000 0.70379600 1.0
Ga Ga4 1 0.83541900 0.00000000 0.88819500 1.0
Ga Ga5 1 0.16458100 0.00000000 0.11180500 1.0
Ga Ga6 1 0.33541900 0.50000000 0.88819500 1.0
Ga Ga7 1 0.66458100 0.50000000 0.11180500 1.0
Au Au8 1 0.67696700 0.50000000 0.72729400 1.0
Au Au9 1 0.32303300 0.50000000 0.27270600 1.0
Au Au10 1 0.17696700 0.00000000 0.72729400 1.0
Au Au11 1 0.82303300 0.00000000 0.27270600 1.0
|
[
[
2.7849937142318386,
1.1441632470900385,
5.515709759375156
],
[
3.609233453605716,
4.207495563598838,
3.536166875806633
],
[
4.066523422831292,
1.1632205041149013,
2.437912252709476
],
[
2.327703745006263,
4.188438306573975,
6.613964382472313
],
[
1.5368128764317424,
1.9980953335587988,
2.411256996359861
],
[
4.857414291405813,
3.3535634771300784,
6.640619638821928
]
] |
[
[
4.330784594929998,
0,
1.8032469998197658
],
[
2.0634425729075567,
5.351658810688877,
1.1464719852337786
],
[
0,
0,
6.102157650128244
]
] |
[
63,
63,
31,
31,
79,
79
] |
[
1,
1,
1
] | -0.678179
| 0
| 0
| 12
| 12
|
[
"Au",
"Eu",
"Ga"
] |
mp-1221985
|
mp-1221985
|
MgCdAg2
|
# generated using pymatgen
data_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30926200
_cell_length_b 3.30926200
_cell_length_c 6.96687900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdAg2
_chemical_formula_sum 'Mg1 Cd1 Ag2'
_cell_volume 76.29578970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.00000000 0.00000000 0.76043700 1
Ag Ag3 1 0.00000000 0.00000000 0.23956300 1
|
# generated using pymatgen
data_MgCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30926200
_cell_length_b 3.30926200
_cell_length_c 6.96687900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdAg2
_chemical_formula_sum 'Mg1 Cd1 Ag2'
_cell_volume 76.29578970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.76043700 1.0
Ag Ag3 1 0.00000000 0.00000000 0.23956300 1.0
|
[
[
1.654631,
1.654631,
2.0263385579199842e-16
],
[
1.654631,
1.654631,
3.4834395
],
[
0,
0,
5.297872566123
],
[
0,
0,
1.6690064338769999
]
] |
[
[
3.309262,
0,
2.0263385579199842e-16
],
[
-2.0263385579199842e-16,
3.309262,
2.0263385579199842e-16
],
[
0,
0,
6.966879
]
] |
[
12,
48,
47,
47
] |
[
1,
1,
1
] | -0.161543
| 0
| 0.004043
| 123
| 123
|
[
"Ag",
"Cd",
"Mg"
] |
mp-976280
|
mp-976280
|
LiBr
|
# generated using pymatgen
data_LiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18817616
_cell_length_b 4.18817616
_cell_length_c 6.80826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBr
_chemical_formula_sum 'Li2 Br2'
_cell_volume 103.42289688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.87549700 1
Li Li1 1 0.33333300 0.66666700 0.37549700 1
Br Br2 1 0.66666700 0.33333300 0.49950100 1
Br Br3 1 0.33333300 0.66666700 0.99950100 1
|
# generated using pymatgen
data_LiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18817616
_cell_length_b 4.18817616
_cell_length_c 6.80826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBr
_chemical_formula_sum 'Li2 Br2'
_cell_volume 103.42289941
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.87549700 1.0
Li Li1 1 0.33333333 0.66666667 0.37549700 1.0
Br Br2 1 0.66666667 0.33333333 0.49950100 1.0
Br Br3 1 0.33333333 0.66666667 0.99950100 1.0
|
[
[
-1.5499364742303362e-16,
2.418044664821482,
0.8476489192830008
],
[
2.094087998337504,
1.2090223324107405,
4.251779419283
],
[
-1.5499364742303362e-16,
2.418044664821482,
3.407527822239001
],
[
2.094087998337504,
1.2090223324107405,
0.0033973222390003056
]
] |
[
[
4.188175996675008,
0,
1.1864137009678925e-15
],
[
-2.0940879983375047,
3.6270669972322227,
2.5645182643046265e-16
],
[
0,
0,
6.808261
]
] |
[
3,
3,
35,
35
] |
[
1,
1,
1
] | -1.835901
| 4.935
| 0
| 186
| 186
|
[
"Li",
"Br"
] |
mp-21401
|
mp-21401
|
TbSnPd
|
# generated using pymatgen
data_TbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66105400
_cell_length_b 7.26300400
_cell_length_c 7.99791900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnPd
_chemical_formula_sum 'Tb4 Sn4 Pd4'
_cell_volume 270.75558215
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.01024900 0.20805500 1
Tb Tb1 1 0.25000000 0.98975100 0.79194500 1
Tb Tb2 1 0.75000000 0.51024900 0.29194500 1
Tb Tb3 1 0.25000000 0.48975100 0.70805500 1
Sn Sn4 1 0.75000000 0.19654800 0.58880400 1
Sn Sn5 1 0.25000000 0.80345200 0.41119600 1
Sn Sn6 1 0.75000000 0.69654800 0.91119600 1
Sn Sn7 1 0.25000000 0.30345200 0.08880400 1
Pd Pd8 1 0.75000000 0.79686100 0.58254600 1
Pd Pd9 1 0.25000000 0.20313900 0.41745400 1
Pd Pd10 1 0.75000000 0.29686100 0.91745400 1
Pd Pd11 1 0.25000000 0.70313900 0.08254600 1
|
# generated using pymatgen
data_TbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66105400
_cell_length_b 7.26300400
_cell_length_c 7.99791900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnPd
_chemical_formula_sum 'Tb4 Sn4 Pd4'
_cell_volume 270.75558215
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.01024900 0.79194500 1.0
Tb Tb1 1 0.25000000 0.98975100 0.20805500 1.0
Tb Tb2 1 0.75000000 0.51024900 0.70805500 1.0
Tb Tb3 1 0.25000000 0.48975100 0.29194500 1.0
Sn Sn4 1 0.75000000 0.19654800 0.41119600 1.0
Sn Sn5 1 0.25000000 0.80345200 0.58880400 1.0
Sn Sn6 1 0.75000000 0.69654800 0.08880400 1.0
Sn Sn7 1 0.25000000 0.30345200 0.91119600 1.0
Pd Pd8 1 0.75000000 0.79686100 0.41745400 1.0
Pd Pd9 1 0.25000000 0.20313900 0.58254600 1.0
Pd Pd10 1 0.75000000 0.29686100 0.08254600 1.0
Pd Pd11 1 0.25000000 0.70313900 0.91745400 1.0
|
[
[
3.4957905,
0.074438527996,
1.664007037545
],
[
1.1652634999999996,
7.188565472004,
6.333911962455001
],
[
3.4957904999999996,
3.7059405279959994,
2.3349524624550004
],
[
1.1652634999999998,
3.5570634720039997,
5.662966537545
],
[
3.4957905,
1.427528910192,
4.709206698876
],
[
1.1652634999999996,
5.835475089808,
3.2887123011240003
],
[
3.4957904999999996,
5.059030910191999,
7.2876718011240005
],
[
1.1652634999999998,
2.2039730898079997,
0.7102471988760001
],
[
3.4957904999999996,
5.787604630444,
4.659155721774001
],
[
1.1652635,
1.4753993695559997,
3.3387632782259997
],
[
3.4957905,
2.156102630444,
7.3377227782259995
],
[
1.1652634999999998,
5.106901369556,
0.6601962217740003
]
] |
[
[
4.661054,
0,
2.8540724308764836e-16
],
[
-4.447307300397211e-16,
7.263004,
4.447307300397211e-16
],
[
0,
0,
7.997919
]
] |
[
65,
65,
65,
65,
50,
50,
50,
50,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.923203
| 0
| 0
| 62
| 62
|
[
"Pd",
"Sn",
"Tb"
] |
mp-2067
|
mp-2067
|
ThGa2
|
# generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97813088
_cell_length_b 7.97813088
_cell_length_c 7.97813088
_cell_angle_alpha 148.94494716
_cell_angle_beta 148.94494716
_cell_angle_gamma 44.49234742
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGa2
_chemical_formula_sum 'Th2 Ga4'
_cell_volume 134.73229629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.83321100 0.33321100 0.50000000 1
Ga Ga3 1 0.08321100 0.08321100 0.00000000 1
Ga Ga4 1 0.66678900 0.16678900 0.50000000 1
Ga Ga5 1 0.91678900 0.91678900 0.00000000 1
|
# generated using pymatgen
data_ThGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27151200
_cell_length_b 4.27151200
_cell_length_c 14.76857000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGa2
_chemical_formula_sum 'Th4 Ga8'
_cell_volume 269.46459257
_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 0.50000000 0.50000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.75000000 1.0
Th Th2 1 0.00000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.66678900 1.0
Ga Ga5 1 0.00000000 0.00000000 0.91678900 1.0
Ga Ga6 1 0.50000000 0.00000000 0.83321100 1.0
Ga Ga7 1 0.50000000 0.50000000 0.58321100 1.0
Ga Ga8 1 0.00000000 0.50000000 0.16678900 1.0
Ga Ga9 1 0.50000000 0.50000000 0.41678900 1.0
Ga Ga10 1 0.00000000 0.50000000 0.33321100 1.0
Ga Ga11 1 0.00000000 0.00000000 0.08321100 1.0
|
[
[
1.898950405962076,
2.0516644300481253,
6.834641569147515
],
[
0.7906205305491358,
3.0774966450721886,
2.8455761290662296
],
[
3.323307405836036,
1.367274312801532,
3.983010848449469
],
[
0.3160271244610205,
0.34144209777746914,
1.1374347192206677
],
[
2.6912531569139957,
0.6843901172465934,
1.7081414100081331
],
[
3.4818736874631306,
3.7618867623187806,
4.553717539074362
]
] |
[
[
4.115610156787956,
0,
-1.143489310689913
],
[
-0.3177093448638042,
4.103328860096251,
-1.1434893110150557
],
[
0,
0,
7.97813088
]
] |
[
90,
90,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.638635
| 0
| 0
| 141
| 141
|
[
"Ga",
"Th"
] |
mp-1918
|
mp-1918
|
FeRh
|
# generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01891400
_cell_length_b 3.01891400
_cell_length_c 3.01891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh
_chemical_formula_sum 'Fe1 Rh1'
_cell_volume 27.51390442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01891400
_cell_length_b 3.01891400
_cell_length_c 3.01891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh
_chemical_formula_sum 'Fe1 Rh1'
_cell_volume 27.51390442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.509457,
1.509457,
1.5094570000000003
]
] |
[
[
3.018914,
0,
1.8485516835005663e-16
],
[
-1.8485516835005663e-16,
3.018914,
1.8485516835005663e-16
],
[
0,
0,
3.018914
]
] |
[
26,
45
] |
[
1,
1,
1
] | -0.041343
| 0
| 0
| 221
| 221
|
[
"Fe",
"Rh"
] |
mp-545783
|
mp-545783
|
BaBiO3
|
# generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42811300
_cell_length_b 4.42811300
_cell_length_c 4.42811300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiO3
_chemical_formula_sum 'Ba1 Bi1 O3'
_cell_volume 86.82725776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42811300
_cell_length_b 4.42811300
_cell_length_c 4.42811300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiO3
_chemical_formula_sum 'Ba1 Bi1 O3'
_cell_volume 86.82725776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.2140565,
2.2140565,
2.2140565000000003
],
[
0,
0,
0
],
[
-1.3557186029281958e-16,
2.2140565,
1.3557186029281958e-16
],
[
2.2140565,
0,
1.3557186029281958e-16
],
[
0,
0,
2.2140565
]
] |
[
[
4.428113,
0,
2.7114372058563917e-16
],
[
-2.7114372058563917e-16,
4.428113,
2.7114372058563917e-16
],
[
0,
0,
4.428113
]
] |
[
56,
83,
8,
8,
8
] |
[
1,
1,
1
] | -2.212217
| 0
| 0.021211
| 221
| 221
|
[
"Ba",
"Bi",
"O"
] |
mp-1226388
|
mp-1226388
|
Cr2CdSe3S
|
# generated using pymatgen
data_Cr2CdSe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59946838
_cell_length_b 7.59946838
_cell_length_c 7.59946838
_cell_angle_alpha 120.19743985
_cell_angle_beta 119.81470950
_cell_angle_gamma 89.98979831
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CdSe3S
_chemical_formula_sum 'Cr4 Cd2 Se6 S2'
_cell_volume 310.30494479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62971600 0.37922300 0.74950700 1
Cr Cr1 1 0.62971600 0.88020800 0.25049300 1
Cr Cr2 1 0.63374500 0.37501800 0.25872700 1
Cr Cr3 1 0.11629000 0.37501800 0.74127300 1
Cd Cd4 1 0.25199100 0.75199100 0.50000000 1
Cd Cd5 1 0.98902000 0.98902000 0.00000000 1
Se Se6 1 0.86077000 0.13882800 0.72194200 1
Se Se7 1 0.41688600 0.13882800 0.27805800 1
Se Se8 1 0.39273800 0.60932800 0.21659000 1
Se Se9 1 0.39273800 0.17614800 0.78341000 1
Se Se10 1 0.39041100 0.61125200 0.77915900 1
Se Se11 1 0.83209300 0.61125200 0.22084100 1
S S12 1 0.85694300 0.14253900 0.28559600 1
S S13 1 0.85694300 0.57134700 0.71440400 1
|
# generated using pymatgen
data_Cr2CdSe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57677800
_cell_length_b 7.62074200
_cell_length_c 10.74822800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CdSe3S
_chemical_formula_sum 'Cr8 Cd4 Se12 S4'
_cell_volume 620.60988961
_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
Cr Cr0 1 0.75049300 0.50000000 0.87028400 1.0
Cr Cr1 1 0.24950700 0.50000000 0.87028400 1.0
Cr Cr2 1 0.50000000 0.75872700 0.12498200 1.0
Cr Cr3 1 0.50000000 0.24127300 0.12498200 1.0
Cr Cr4 1 0.25049300 0.00000000 0.37028400 1.0
Cr Cr5 1 0.74950700 0.00000000 0.37028400 1.0
Cr Cr6 1 0.00000000 0.25872700 0.62498200 1.0
Cr Cr7 1 0.00000000 0.74127300 0.62498200 1.0
Cd Cd8 1 0.00000000 0.50000000 0.24800900 1.0
Cd Cd9 1 0.50000000 0.50000000 0.51098000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.74800900 1.0
Cd Cd11 1 0.00000000 0.00000000 0.01098000 1.0
Se Se12 1 0.00000000 0.72194200 0.86117200 1.0
Se Se13 1 0.00000000 0.27805800 0.86117200 1.0
Se Se14 1 0.28341000 0.50000000 0.10726200 1.0
Se Se15 1 0.71659000 0.50000000 0.10726200 1.0
Se Se16 1 0.50000000 0.27915900 0.88874800 1.0
Se Se17 1 0.50000000 0.72084100 0.88874800 1.0
Se Se18 1 0.50000000 0.22194200 0.36117200 1.0
Se Se19 1 0.50000000 0.77805800 0.36117200 1.0
Se Se20 1 0.78341000 0.00000000 0.60726200 1.0
Se Se21 1 0.21659000 0.00000000 0.60726200 1.0
Se Se22 1 0.00000000 0.77915900 0.38874800 1.0
Se Se23 1 0.00000000 0.22084100 0.38874800 1.0
S S24 1 0.21440400 0.50000000 0.64305700 1.0
S S25 1 0.78559600 0.50000000 0.64305700 1.0
S S26 1 0.71440400 0.00000000 0.14305700 1.0
S S27 1 0.28559600 0.00000000 0.14305700 1.0
|
[
[
6.595016475121931,
2.301940390030386,
7.537671788978691
],
[
3.304442511545458,
2.3019466067191714,
5.645412526595538
],
[
4.40497371912228,
5.493743829421097,
7.538848708390445
],
[
3.2679615131847735,
2.276893350915996,
9.516063714223165
],
[
6.5828330648577325,
4.650139161309262,
11.351099407624075
],
[
6.520207435651491,
0.06825924285827598,
3.8605347043805796
],
[
2.193130904908247,
3.6250382641220744,
3.785694016858771
],
[
1.217781191694027,
0.8655495795225573,
5.481791465039633
],
[
2.491316707993511,
3.7751588649000003,
7.574690487659338
],
[
5.336529511089383,
3.7751588649000003,
9.210844999002541
],
[
4.383768620742095,
1.0438255638073266,
7.575723598247219
],
[
5.354279862489675,
3.7896250997024796,
5.8880400748324995
],
[
4.067061511114784,
0.8893408475023958,
3.785710125785556
],
[
1.2505648776831035,
0.8893408475023958,
2.166068998078703
]
] |
[
[
6.568199831700153,
0,
3.7770776844341865
],
[
2.1973076596908623,
6.2166887849066805,
3.7784307931863985
],
[
0,
0,
7.599468379990296
]
] |
[
24,
24,
24,
24,
48,
48,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.863605
| 0.694
| 0.009711
| 44
| 44
|
[
"Cd",
"Cr",
"S",
"Se"
] |
mp-30562
|
mp-30562
|
Sc2Co
|
# generated using pymatgen
data_Sc2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27260990
_cell_length_b 5.27260990
_cell_length_c 5.27260990
_cell_angle_alpha 106.62545809
_cell_angle_beta 106.62545809
_cell_angle_gamma 115.32622975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Co
_chemical_formula_sum 'Sc4 Co2'
_cell_volume 111.94516964
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32217200 0.82217200 0.14434500 1
Sc Sc1 1 0.82217200 0.67782800 0.50000000 1
Sc Sc2 1 0.67782800 0.17782800 0.85565500 1
Sc Sc3 1 0.17782800 0.32217200 0.50000000 1
Co Co4 1 0.25000000 0.25000000 0.00000000 1
Co Co5 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Sc2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30021001
_cell_length_b 6.30021001
_cell_length_c 5.64060000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Co
_chemical_formula_sum 'Sc8 Co4'
_cell_volume 223.89033982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.32217250 0.82217250 0.50000000 1.0
Sc Sc1 1 0.17782750 0.32217250 0.50000000 1.0
Sc Sc2 1 0.17782750 0.67782750 0.00000000 1.0
Sc Sc3 1 0.32217250 0.17782750 0.00000000 1.0
Sc Sc4 1 0.82217250 0.32217250 0.00000000 1.0
Sc Sc5 1 0.67782750 0.82217250 0.00000000 1.0
Sc Sc6 1 0.67782750 0.17782750 0.50000000 1.0
Sc Sc7 1 0.82217250 0.67782750 0.50000000 1.0
Co Co8 1 0.00000000 0.00000000 0.75000000 1.0
Co Co9 1 0.00000000 0.00000000 0.25000000 1.0
Co Co10 1 0.50000000 0.50000000 0.25000000 1.0
Co Co11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
1.1188726975404033,
3.4551200639383364,
0.373451005584446
],
[
-1.0024320033371454,
2.848521080963733,
3.2207247873364433
],
[
1.1289890661566169,
0.7473045643799577,
1.8820223132980374
],
[
3.250293767034166,
1.3539035473545613,
-0.9652514684539595
],
[
1.6858963227727655,
3.1518184712387205,
-2.262852435838137
],
[
0.5619654409242549,
1.050606157079574,
-0.7542841452793789
]
] |
[
[
5.052191293800738,
0,
-1.5085682904955346
],
[
-2.804329530103717,
4.202424628318294,
-1.5085682906219817
],
[
0,
0,
5.2726099
]
] |
[
21,
21,
21,
21,
27,
27
] |
[
1,
1,
1
] | -0.260813
| 0
| 0.010938
| 140
| 140
|
[
"Sc",
"Co"
] |
mp-1186632
|
mp-1186632
|
PmPr
|
# generated using pymatgen
data_PmPr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69722768
_cell_length_b 3.69722768
_cell_length_c 6.05174900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999424
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPr
_chemical_formula_sum 'Pm1 Pr1'
_cell_volume 71.64138202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666700 0.33333300 0.50000000 1
Pr Pr1 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_PmPr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69722768
_cell_length_b 3.69722768
_cell_length_c 6.05174900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPr
_chemical_formula_sum 'Pm1 Pr1'
_cell_volume 71.64137794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666667 0.33333333 0.50000000 1.0
Pr Pr1 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
3.0726428801718027e-16,
2.134595334355689,
3.0258745000000005
],
[
1.8486140009446985,
1.0672976671778445,
6.051749000000001
]
] |
[
[
3.6972280018893966,
0,
1.0473394529088846e-15
],
[
-1.8486140009446985,
3.201893001533533,
2.2638990220154975e-16
],
[
0,
0,
6.051749
]
] |
[
61,
59
] |
[
1,
1,
1
] | 0.028441
| 0
| 0.028441
| 187
| 187
|
[
"Pm",
"Pr"
] |
mp-1103146
|
mp-1103146
|
TmBPt2
|
# generated using pymatgen
data_TmBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31204396
_cell_length_b 5.31204396
_cell_length_c 7.93887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBPt2
_chemical_formula_sum 'Tm3 B3 Pt6'
_cell_volume 194.00497344
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.83333300 1
Tm Tm1 1 0.50000000 0.00000000 0.50000000 1
Tm Tm2 1 0.00000000 0.50000000 0.16666700 1
B B3 1 0.50000000 0.50000000 0.33333300 1
B B4 1 0.50000000 0.00000000 0.00000000 1
B B5 1 0.00000000 0.50000000 0.66666700 1
Pt Pt6 1 0.15160000 0.84840000 0.83333300 1
Pt Pt7 1 0.15160000 0.30319900 0.50000000 1
Pt Pt8 1 0.69680100 0.84840000 0.16666700 1
Pt Pt9 1 0.84840000 0.15160000 0.83333300 1
Pt Pt10 1 0.84840000 0.69680100 0.50000000 1
Pt Pt11 1 0.30319900 0.15160000 0.16666700 1
|
# generated using pymatgen
data_TmBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31204396
_cell_length_b 5.31204396
_cell_length_c 7.93887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBPt2
_chemical_formula_sum 'Tm3 B3 Pt6'
_cell_volume 194.00497263
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.83333333 1.0
Tm Tm1 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.00000000 0.50000000 0.16666667 1.0
B B3 1 0.50000000 0.50000000 0.33333333 1.0
B B4 1 0.50000000 0.00000000 0.00000000 1.0
B B5 1 0.00000000 0.50000000 0.66666667 1.0
Pt Pt6 1 0.15160000 0.84840000 0.83333333 1.0
Pt Pt7 1 0.15160000 0.30320000 0.50000000 1.0
Pt Pt8 1 0.69680000 0.84840000 0.16666667 1.0
Pt Pt9 1 0.84840000 0.15160000 0.83333333 1.0
Pt Pt10 1 0.84840000 0.69680000 0.50000000 1.0
Pt Pt11 1 0.30320000 0.15160000 0.16666667 1.0
|
[
[
0,
4.600365002863479,
1.3231483129580013
],
[
1.3280110008393546,
2.3001825014317396,
3.969437000000001
],
[
-1.3280110008393542,
2.300182501431739,
6.6157256870420005
],
[
0,
4.600365002863479,
5.292582666666669
],
[
1.3280110008393546,
2.3001825014317396,
9.150242389895797e-16
],
[
-1.3280110008393542,
2.300182501431739,
2.646291333333334
],
[
2.6560220016787093,
3.2055343339952724,
1.3231483129580015
],
[
4.104087853015943,
0.6974107340691003,
3.9694370000000014
],
[
1.207956150341476,
0.6974107340691005,
6.6157256870420005
],
[
-5.916179285644836e-16,
1.3948306688682075,
1.3231483129580004
],
[
-1.4480658513372342,
3.9029542687943786,
3.9694370000000005
],
[
1.4480658513372338,
3.902954268794379,
6.615725687042001
]
] |
[
[
5.3120440033574186,
0,
1.5047795963519576e-15
],
[
-2.6560220016787093,
4.600365002863479,
3.252688816272015e-16
],
[
0,
0,
7.938874
]
] |
[
69,
69,
69,
5,
5,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.01286
| 0
| 0
| 180
| 180
|
[
"B",
"Pt",
"Tm"
] |
mp-974642
|
mp-974642
|
LiAg2Pb
|
# generated using pymatgen
data_LiAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87435433
_cell_length_b 4.87435433
_cell_length_c 4.87435433
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg2Pb
_chemical_formula_sum 'Li1 Ag2 Pb1'
_cell_volume 81.89102179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89337800
_cell_length_b 6.89337800
_cell_length_c 6.89337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg2Pb
_chemical_formula_sum 'Li4 Ag8 Pb4'
_cell_volume 327.56408735
_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
Ag Ag4 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag6 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.8142097845511187,
1.989946822337628,
4.87435433
],
[
1.4071048922755591,
0.9949734111688142,
2.4371771650000005
],
[
4.221314676826678,
2.9849202335064424,
7.311531495000001
],
[
0,
0,
0
]
] |
[
[
4.221314676826677,
0,
2.4371771650000005
],
[
1.4071048922755591,
3.979893644675257,
2.4371771650000005
],
[
0,
0,
4.87435433
]
] |
[
3,
47,
47,
82
] |
[
1,
1,
1
] | -0.127928
| 0
| 0.016027
| 225
| 225
|
[
"Li",
"Ag",
"Pb"
] |
mp-1216275
|
mp-1216275
|
Y(InCu)6
|
# generated using pymatgen
data_Y(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04040871
_cell_length_b 7.04040871
_cell_length_c 7.04040871
_cell_angle_alpha 133.48093965
_cell_angle_beta 99.32281667
_cell_angle_gamma 98.62055021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(InCu)6
_chemical_formula_sum 'Y1 In6 Cu6'
_cell_volume 232.63095205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.33773000 0.00000000 0.33773000 1
In In2 1 0.66227000 0.00000000 0.66227000 1
In In3 1 0.34144900 0.34144900 0.00000000 1
In In4 1 0.65855100 0.65855100 0.00000000 1
In In5 1 0.81833100 0.31833100 0.50000000 1
In In6 1 0.18166900 0.68166900 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.76190500 0.50000000 0.26190500 1
Cu Cu12 1 0.23809500 0.50000000 0.73809500 1
|
# generated using pymatgen
data_Y(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56046800
_cell_length_b 9.11455999
_cell_length_c 9.18016399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(InCu)6
_chemical_formula_sum 'Y2 In12 Cu12'
_cell_volume 465.26190328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In2 1 0.00000000 0.66227000 0.00000000 1.0
In In3 1 0.00000000 0.33773000 0.00000000 1.0
In In4 1 0.50000000 0.50000000 0.84144900 1.0
In In5 1 0.50000000 0.50000000 0.15855100 1.0
In In6 1 0.00000000 0.50000000 0.31833100 1.0
In In7 1 0.00000000 0.50000000 0.68166900 1.0
In In8 1 0.50000000 0.16227000 0.50000000 1.0
In In9 1 0.50000000 0.83773000 0.50000000 1.0
In In10 1 0.00000000 0.00000000 0.34144900 1.0
In In11 1 0.00000000 0.00000000 0.65855100 1.0
In In12 1 0.50000000 0.00000000 0.81833100 1.0
In In13 1 0.50000000 0.00000000 0.18166900 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu16 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu17 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu18 1 0.50000000 0.23809500 0.00000000 1.0
Cu Cu19 1 0.50000000 0.76190500 0.00000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu22 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu24 1 0.00000000 0.73809500 0.50000000 1.0
Cu Cu25 1 0.00000000 0.26190500 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.4290582155075393,
4.283586821496955,
6.10312718884294
],
[
4.252076473496404,
2.184450114340324,
4.188378501532172
],
[
0.8784085337207115,
2.2085047437047027,
4.996794767627908
],
[
6.8027261552832305,
4.259532192132576,
5.294710922747204
],
[
4.6595027256214,
5.292995133740655,
3.2405029546057964
],
[
3.021631963382543,
1.1750418020966222,
7.051002735769314
],
[
6.394839321729897,
3.2340184679186392,
9.76386236553202
],
[
3.840567344501972,
3.2340184679186392,
1.6255484901875557
],
[
2.572590734548092,
6.4680369358372785,
4.575491004686182
],
[
5.126862711776018,
6.4680369358372785,
5.673396170030646
],
[
1.9504741953339877,
1.5400072542381769,
2.5026382913235654
],
[
5.730660493669955,
4.928029681599102,
7.788867399051546
]
] |
[
[
5.108543954455851,
0,
2.1958103306889303
],
[
2.572590734548092,
6.4680369358372785,
1.0552866496861812
],
[
0,
0,
7.04040871
]
] |
[
39,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.129553
| 0
| 0.003517
| 71
| 71
|
[
"Cu",
"In",
"Y"
] |
mp-697146
|
mp-697146
|
Zn(HO)2
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96287000
_cell_length_b 5.26895900
_cell_length_c 8.26997400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 216.25286135
_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
Zn Zn0 1 0.94759400 0.19029300 0.86937000 1
Zn Zn1 1 0.55240600 0.80970700 0.36937000 1
Zn Zn2 1 0.44759400 0.30970700 0.13063000 1
Zn Zn3 1 0.05240600 0.69029300 0.63063000 1
H H4 1 0.63185700 0.90928000 0.70949400 1
H H5 1 0.86814300 0.09072000 0.20949400 1
H H6 1 0.13185700 0.59072000 0.29050600 1
H H7 1 0.36814300 0.40928000 0.79050600 1
H H8 1 0.80823100 0.40310900 0.41411200 1
H H9 1 0.69176900 0.59689100 0.91411200 1
H H10 1 0.30823100 0.09689100 0.58588800 1
H H11 1 0.19176900 0.90310900 0.08588800 1
O O12 1 0.85920200 0.58276800 0.42870300 1
O O13 1 0.64079800 0.41723200 0.92870300 1
O O14 1 0.35920200 0.91723200 0.57129700 1
O O15 1 0.14079800 0.08276800 0.07129700 1
O O16 1 0.79916500 0.87884100 0.77363400 1
O O17 1 0.70083500 0.12115900 0.27363400 1
O O18 1 0.29916500 0.62115900 0.22636600 1
O O19 1 0.20083500 0.37884100 0.72636600 1
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96287000
_cell_length_b 5.26895900
_cell_length_c 8.26997400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 216.25286135
_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
Zn Zn0 1 0.94759400 0.19029300 0.86937000 1.0
Zn Zn1 1 0.55240600 0.80970700 0.36937000 1.0
Zn Zn2 1 0.44759400 0.30970700 0.13063000 1.0
Zn Zn3 1 0.05240600 0.69029300 0.63063000 1.0
H H4 1 0.63185700 0.90928000 0.70949400 1.0
H H5 1 0.86814300 0.09072000 0.20949400 1.0
H H6 1 0.13185700 0.59072000 0.29050600 1.0
H H7 1 0.36814300 0.40928000 0.79050600 1.0
H H8 1 0.80823100 0.40310900 0.41411200 1.0
H H9 1 0.69176900 0.59689100 0.91411200 1.0
H H10 1 0.30823100 0.09689100 0.58588800 1.0
H H11 1 0.19176900 0.90310900 0.08588800 1.0
O O12 1 0.85920200 0.58276800 0.42870300 1.0
O O13 1 0.64079800 0.41723200 0.92870300 1.0
O O14 1 0.35920200 0.91723200 0.57129700 1.0
O O15 1 0.14079800 0.08276800 0.07129700 1.0
O O16 1 0.79916500 0.87884100 0.77363400 1.0
O O17 1 0.70083500 0.12115900 0.27363400 1.0
O O18 1 0.29916500 0.62115900 0.22636600 1.0
O O19 1 0.20083500 0.37884100 0.72636600 1.0
|
[
[
4.70278583478,
1.0026460149869998,
7.18966729638
],
[
2.7415191652199993,
4.266312985012999,
3.05468029638
],
[
2.22135083478,
1.631833485013,
1.08030670362
],
[
0.2600841652199998,
3.637125514987,
5.21529370362
],
[
3.1358241495899994,
4.79095903952,
5.867496933156
],
[
4.30848085041,
0.47799996047999993,
1.7325099331560003
],
[
0.6543891495899997,
3.11247946048,
2.402477066844
],
[
1.8270458504099996,
2.15647953952,
6.5374640668440005
],
[
4.01114538297,
2.123964793531,
3.424695473088
],
[
3.4331596170299994,
3.1449942064689997,
7.559682473088
],
[
1.5297103829699998,
0.510514706469,
4.845278526912
],
[
0.9517246170299996,
4.758444293531,
0.7102915269120004
],
[
4.2641078297399995,
3.0705806985119994,
3.5453626637220004
],
[
3.1801971702599996,
2.198378301488,
7.680349663722
],
[
1.7826728297399999,
4.832857801488,
4.7246113362780005
],
[
0.69876217026,
0.43610119851199997,
0.589624336278
],
[
3.9661520035499995,
4.630577196519,
6.397933065516001
],
[
3.4781529964499995,
0.6383818034809999,
2.262946065516
],
[
1.4847170035499997,
3.272861303481,
1.8720409344840003
],
[
0.9967179964499999,
1.9960976965189998,
6.007027934483999
]
] |
[
[
4.96287,
0,
3.0388814300422124e-16
],
[
-3.2263068870943194e-16,
5.268959,
3.2263068870943194e-16
],
[
0,
0,
8.269974
]
] |
[
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.474436
| 2.8829
| 0.01293
| 19
| 19
|
[
"H",
"O",
"Zn"
] |
mp-1216862
|
mp-1216862
|
U2Si3Au
|
# generated using pymatgen
data_U2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87891000
_cell_length_b 4.15876557
_cell_length_c 7.20699122
_cell_angle_alpha 90.00261246
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Au
_chemical_formula_sum 'U2 Si3 Au1'
_cell_volume 116.25941543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00005400 0.98204000 1
U U1 1 0.00000000 0.49995100 0.52091500 1
Si Si2 1 0.50000000 0.49998500 0.83336800 1
Si Si3 1 0.50000000 0.49995700 0.15458600 1
Si Si4 1 0.50000000 0.99994500 0.67531300 1
Au Au5 1 0.50000000 0.99990800 0.33377700 1
|
# generated using pymatgen
data_U2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87891000
_cell_length_b 4.15876557
_cell_length_c 7.20699122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Au
_chemical_formula_sum 'U2 Si3 Au1'
_cell_volume 116.25941568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.98204000 1.0
U U1 1 0.00000000 0.00000000 0.52091500 1.0
Si Si2 1 0.50000000 0.00000000 0.83336800 1.0
Si Si3 1 0.50000000 0.00000000 0.15458600 1.0
Si Si4 1 0.50000000 0.50000000 0.67531300 1.0
Au Au5 1 0.50000000 0.50000000 0.33377700 1.0
|
[
[
-1.3751151133708428e-20,
0.00022457334054655622,
7.077553647449148
],
[
-1.2731299556386414e-16,
2.0791790033257653,
3.754135029060983
],
[
1.9394549999999997,
2.0793204013549986,
6.005981050276454
],
[
1.9394549999999997,
2.0792039559191595,
1.114005141291864
],
[
1.9394549999999997,
4.158536833570855,
4.866785248987429
],
[
1.9394549999999997,
4.158382959244925,
2.4053383026895667
]
] |
[
[
3.87891,
0,
2.37514735784033e-16
],
[
-2.546509469205265e-16,
4.158765565676967,
-0.00018962319370700243
],
[
0,
0,
7.20699122
]
] |
[
92,
92,
14,
14,
14,
79
] |
[
1,
1,
1
] | -0.247084
| 0
| 0.046445
| 25
| 25
|
[
"Au",
"Si",
"U"
] |
mp-1225333
|
mp-1225333
|
Dy4MgS7
|
# generated using pymatgen
data_Dy4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59088219
_cell_length_b 6.59088219
_cell_length_c 11.51824906
_cell_angle_alpha 75.40470732
_cell_angle_beta 75.40470732
_cell_angle_gamma 33.63475323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MgS7
_chemical_formula_sum 'Dy4 Mg1 S7'
_cell_volume 267.36664067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69273600 0.69273600 0.20422700 1
Dy Dy1 1 0.30685200 0.30685200 0.80125900 1
Dy Dy2 1 0.99963100 0.99963100 0.00570100 1
Dy Dy3 1 0.11362700 0.11362700 0.56792600 1
Mg Mg4 1 0.88519400 0.88519400 0.42187700 1
S S5 1 0.74304100 0.74304100 0.64043500 1
S S6 1 0.26730300 0.26730300 0.35282600 1
S S7 1 0.33861200 0.33861200 0.05073000 1
S S8 1 0.65974900 0.65974900 0.94870400 1
S S9 1 0.03630600 0.03630600 0.22389600 1
S S10 1 0.96177000 0.96177000 0.78503500 1
S S11 1 0.49517900 0.49517900 0.49738400 1
|
# generated using pymatgen
data_Dy4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.61800399
_cell_length_b 3.81377600
_cell_length_c 11.51824906
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.26290542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MgS7
_chemical_formula_sum 'Dy8 Mg2 S14'
_cell_volume 534.73328076
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69273600 0.00000000 0.79577300 1.0
Dy Dy1 1 0.80685200 0.50000000 0.19874100 1.0
Dy Dy2 1 0.99963100 0.00000000 0.99429900 1.0
Dy Dy3 1 0.61362700 0.50000000 0.43207400 1.0
Dy Dy4 1 0.19273600 0.50000000 0.79577300 1.0
Dy Dy5 1 0.30685200 0.00000000 0.19874100 1.0
Dy Dy6 1 0.49963100 0.50000000 0.99429900 1.0
Dy Dy7 1 0.11362700 0.00000000 0.43207400 1.0
Mg Mg8 1 0.88519400 0.00000000 0.57812300 1.0
Mg Mg9 1 0.38519400 0.50000000 0.57812300 1.0
S S10 1 0.74304100 0.00000000 0.35956500 1.0
S S11 1 0.76730300 0.50000000 0.64717400 1.0
S S12 1 0.83861200 0.50000000 0.94927000 1.0
S S13 1 0.65974900 0.00000000 0.05129600 1.0
S S14 1 0.53630600 0.50000000 0.77610400 1.0
S S15 1 0.96177000 0.00000000 0.21496500 1.0
S S16 1 0.99517900 0.50000000 0.50261600 1.0
S S17 1 0.24304100 0.50000000 0.35956500 1.0
S S18 1 0.26730300 0.00000000 0.64717400 1.0
S S19 1 0.33861200 0.00000000 0.94927000 1.0
S S20 1 0.15974900 0.50000000 0.05129600 1.0
S S21 1 0.03630600 0.00000000 0.77610400 1.0
S S22 1 0.46177000 0.50000000 0.21496500 1.0
S S23 1 0.49517900 0.00000000 0.50261600 1.0
|
[
[
-8.010832362713655e-16,
3.7403069843111263,
1.3317075766458495
],
[
1.9068879992207868,
2.3511794854123025,
8.587526640925523
],
[
-8.477606105977014e-16,
0.004491815758468984,
0.06443984134491687
],
[
1.9068879992207868,
4.7032962873920905,
5.258109181711552
],
[
-1.1659613327358661e-15,
1.3975268291788898,
4.477936614304706
],
[
-6.379986753114998e-16,
3.127947115124464,
6.52315661505952
],
[
1.9068879992207872,
2.8326071857693917,
3.2909948994886347
],
[
1.9068879992207872,
1.9645668336804971,
0.048242958583402946
],
[
-1.6885844687159617e-15,
4.14185583641053,
9.797207125535607
],
[
1.9068879992207868,
5.644520369399488,
1.0386510452843971
],
[
-5.353879088500952e-16,
0.4653715892854808,
8.915241173963258
],
[
1.9068879992207879,
0.05868575547855855,
5.712979015258612
]
] |
[
[
3.8137759984415758,
0,
2.3352642845782384e-16
],
[
-1.9068879992207892,
6.08647121744026,
-1.6608354283788052
],
[
0,
0,
11.51824906
]
] |
[
66,
66,
66,
66,
12,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.23728
| 1.0638
| 0.017405
| 8
| 8
|
[
"Dy",
"Mg",
"S"
] |
mp-1068559
|
mp-1068559
|
LaCoSi3
|
# generated using pymatgen
data_LaCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67915618
_cell_length_b 5.67915618
_cell_length_c 5.67915618
_cell_angle_alpha 136.89125851
_cell_angle_beta 136.89125851
_cell_angle_gamma 62.60540406
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoSi3
_chemical_formula_sum 'La1 Co1 Si3'
_cell_volume 84.49490967
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00400000 0.00400000 0.00000000 1
Co Co1 1 0.66237000 0.66237000 0.00000000 1
Si Si2 1 0.42631900 0.42631900 0.00000000 1
Si Si3 1 0.26115500 0.76115500 0.50000000 1
Si Si4 1 0.76115500 0.26115500 0.50000000 1
|
# generated using pymatgen
data_LaCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17286200
_cell_length_b 4.17286200
_cell_length_c 9.70493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoSi3
_chemical_formula_sum 'La2 Co2 Si6'
_cell_volume 168.98981937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00400000 1.0
La La1 1 0.50000000 0.50000000 0.50400000 1.0
Co Co2 1 0.50000000 0.50000000 0.16237000 1.0
Co Co3 1 0.00000000 0.00000000 0.66237000 1.0
Si Si4 1 0.00000000 0.00000000 0.42631900 1.0
Si Si5 1 0.00000000 0.50000000 0.26115500 1.0
Si Si6 1 0.50000000 0.00000000 0.26115500 1.0
Si Si7 1 0.50000000 0.50000000 0.92631900 1.0
Si Si8 1 0.50000000 0.00000000 0.76115500 1.0
Si Si9 1 0.00000000 0.50000000 0.76115500 1.0
|
[
[
0.013101953538576051,
0.01533406734125333,
0.03316890824639833
],
[
2.169585241336655,
2.5392065462064926,
-0.18663374120828471
],
[
1.3964029326530507,
1.6343010637139448,
3.535133948674072
],
[
0.5526288198529474,
2.9179005067829205,
1.399035233559358
],
[
2.7959357106524725,
1.0011420891262537,
1.3990352337845113
]
] |
[
[
3.8810510831215317,
0,
-1.5330426489750553
],
[
-0.6055626984775192,
3.833516835313333,
-1.5330426494253626
],
[
0,
0,
5.67915618
]
] |
[
57,
27,
14,
14,
14
] |
[
1,
1,
1
] | -0.64149
| 0
| 0
| 107
| 107
|
[
"Co",
"La",
"Si"
] |
mp-980949
|
mp-980949
|
WCl4
|
# generated using pymatgen
data_WCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08616609
_cell_length_b 7.08616609
_cell_length_c 8.51403499
_cell_angle_alpha 54.50319139
_cell_angle_beta 54.50319139
_cell_angle_gamma 54.77885193
_symmetry_Int_Tables_number 1
_chemical_formula_structural WCl4
_chemical_formula_sum 'W2 Cl8'
_cell_volume 264.22028210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.79530400 0.20469600 0.00000000 1
W W1 1 0.20469600 0.79530400 0.00000000 1
Cl Cl2 1 0.67178100 0.67178100 0.85090300 1
Cl Cl3 1 0.20581800 0.20581800 0.82141700 1
Cl Cl4 1 0.78452700 0.25847200 0.71011500 1
Cl Cl5 1 0.25847200 0.78452700 0.71011500 1
Cl Cl6 1 0.74152800 0.21547300 0.28988500 1
Cl Cl7 1 0.21547300 0.74152800 0.28988500 1
Cl Cl8 1 0.79418200 0.79418200 0.17858300 1
Cl Cl9 1 0.32821900 0.32821900 0.14909700 1
|
# generated using pymatgen
data_WCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58361800
_cell_length_b 6.51978200
_cell_length_c 8.51403499
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.84137835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WCl4
_chemical_formula_sum 'W4 Cl16'
_cell_volume 528.44056442
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.20469600 0.00000000 1.0
W W1 1 0.00000000 0.79530400 0.00000000 1.0
W W2 1 0.50000000 0.70469600 0.00000000 1.0
W W3 1 0.50000000 0.29530400 0.00000000 1.0
Cl Cl4 1 0.17178100 0.50000000 0.14909700 1.0
Cl Cl5 1 0.20581800 0.00000000 0.17858300 1.0
Cl Cl6 1 0.52149950 0.73697250 0.28988500 1.0
Cl Cl7 1 0.52149950 0.26302750 0.28988500 1.0
Cl Cl8 1 0.47850050 0.73697250 0.71011500 1.0
Cl Cl9 1 0.47850050 0.26302750 0.71011500 1.0
Cl Cl10 1 0.79418200 0.00000000 0.82141700 1.0
Cl Cl11 1 0.82821900 0.50000000 0.85090300 1.0
Cl Cl12 1 0.67178100 0.00000000 0.14909700 1.0
Cl Cl13 1 0.70581800 0.50000000 0.17858300 1.0
Cl Cl14 1 0.02149950 0.23697250 0.28988500 1.0
Cl Cl15 1 0.02149950 0.76302750 0.28988500 1.0
Cl Cl16 1 0.97850050 0.23697250 0.71011500 1.0
Cl Cl17 1 0.97850050 0.76302750 0.71011500 1.0
Cl Cl18 1 0.29418200 0.50000000 0.82141700 1.0
Cl Cl19 1 0.32821900 0.00000000 0.85090300 1.0
|
[
[
1.1922712182550397,
0,
0.5996459173504272
],
[
4.632323391581204,
0,
2.3298002728556697
],
[
6.004469958073677,
5.036562578700512,
9.827022175350065
],
[
3.1902284180879517,
4.795293264782562,
8.16733558107162
],
[
2.146548319289241,
1.54364092038838,
6.425831306256216
],
[
5.210605436766647,
1.54364092038838,
7.966881121845083
],
[
3.210546698792594,
4.708803205193388,
4.310291772931071
],
[
6.274603816269999,
4.708803205193388,
5.851341588519939
],
[
5.230923717471289,
1.4571508607992076,
4.109837313704532
],
[
2.4166821774855647,
1.2158815468812587,
2.450150719426089
]
] |
[
[
5.824594609836244,
0,
2.929446190206096
],
[
2.5965575257229965,
6.252444125581769,
2.092505992143197
],
[
0,
0,
7.25522071242686
]
] |
[
74,
74,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.319054
| 0.2754
| 0
| 12
| 12
|
[
"Cl",
"W"
] |
mp-1225632
|
mp-1225632
|
Er6Al2Ge7
|
# generated using pymatgen
data_Er6Al2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61493261
_cell_length_b 5.61493261
_cell_length_c 14.99199417
_cell_angle_alpha 89.22485160
_cell_angle_beta 89.22485160
_cell_angle_gamma 42.75095782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6Al2Ge7
_chemical_formula_sum 'Er6 Al2 Ge7'
_cell_volume 320.81364417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68703600 0.68703600 0.90662600 1
Er Er1 1 0.02641200 0.02641200 0.23904700 1
Er Er2 1 0.35883500 0.35883500 0.57191500 1
Er Er3 1 0.97358800 0.97358800 0.76095300 1
Er Er4 1 0.31296400 0.31296400 0.09337400 1
Er Er5 1 0.64116500 0.64116500 0.42808500 1
Al Al6 1 0.33383200 0.33383200 0.33374200 1
Al Al7 1 0.66616800 0.66616800 0.66625800 1
Ge Ge8 1 0.39977600 0.39977600 0.90026500 1
Ge Ge9 1 0.74047800 0.74047800 0.23913100 1
Ge Ge10 1 0.07126500 0.07126500 0.57068200 1
Ge Ge11 1 0.25952200 0.25952200 0.76086900 1
Ge Ge12 1 0.60022400 0.60022400 0.09973500 1
Ge Ge13 1 0.92873500 0.92873500 0.42931800 1
Ge Ge14 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er6Al2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45738400
_cell_length_b 4.09304200
_cell_length_c 14.99199417
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.83241208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6Al2Ge7
_chemical_formula_sum 'Er12 Al4 Ge14'
_cell_volume 641.62728798
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68703600 0.00000000 0.09337400 1.0
Er Er1 1 0.52641200 0.50000000 0.76095300 1.0
Er Er2 1 0.85883500 0.50000000 0.42808500 1.0
Er Er3 1 0.97358800 0.00000000 0.23904700 1.0
Er Er4 1 0.81296400 0.50000000 0.90662600 1.0
Er Er5 1 0.64116500 0.00000000 0.57191500 1.0
Er Er6 1 0.18703600 0.50000000 0.09337400 1.0
Er Er7 1 0.02641200 0.00000000 0.76095300 1.0
Er Er8 1 0.35883500 0.00000000 0.42808500 1.0
Er Er9 1 0.47358800 0.50000000 0.23904700 1.0
Er Er10 1 0.31296400 0.00000000 0.90662600 1.0
Er Er11 1 0.14116500 0.50000000 0.57191500 1.0
Al Al12 1 0.83383200 0.50000000 0.66625800 1.0
Al Al13 1 0.66616800 0.00000000 0.33374200 1.0
Al Al14 1 0.33383200 0.00000000 0.66625800 1.0
Al Al15 1 0.16616800 0.50000000 0.33374200 1.0
Ge Ge16 1 0.89977600 0.50000000 0.09973500 1.0
Ge Ge17 1 0.74047800 0.00000000 0.76086900 1.0
Ge Ge18 1 0.57126500 0.50000000 0.42931800 1.0
Ge Ge19 1 0.75952200 0.50000000 0.23913100 1.0
Ge Ge20 1 0.60022400 0.00000000 0.90026500 1.0
Ge Ge21 1 0.92873500 0.00000000 0.57068200 1.0
Ge Ge22 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge23 1 0.39977600 0.00000000 0.09973500 1.0
Ge Ge24 1 0.24047800 0.50000000 0.76086900 1.0
Ge Ge25 1 0.07126500 0.00000000 0.42931800 1.0
Ge Ge26 1 0.25952200 0.00000000 0.23913100 1.0
Ge Ge27 1 0.10022400 0.50000000 0.90026500 1.0
Ge Ge28 1 0.42873500 0.50000000 0.57068200 1.0
Ge Ge29 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-8.159551661728981e-16,
3.272439333909039,
13.54458527765074
],
[
2.0465209995424782,
4.951968914211585,
3.5118423222243957
],
[
2.04652099954248,
1.4760608203220484,
8.552700135915206
],
[
3.1092604729711684e-16,
0.2761712774862461,
11.404190349456817
],
[
2.04652099954248,
1.9557008577887902,
1.3714473940304752
],
[
-1.9258441440851294e-15,
3.752079371375781,
6.363332535766006
],
[
2.0465209995424796,
1.7374991987480894,
4.978213377778867
],
[
-2.1969601328616167e-15,
3.4906409929497406,
9.937819293902347
],
[
2.046520999542481,
1.047970245145446,
13.481541301040044
],
[
-1.824265836518748e-15,
2.7136347976596094,
3.545623197932894
],
[
2.0465209995424787,
4.482973370175139,
8.49052651096053
],
[
2.0465209995424796,
2.5145053940382223,
11.37040947374832
],
[
-2.2255398631287086e-15,
4.180169946552384,
1.4344913706411684
],
[
5.101469497001622e-16,
0.7451668215226921,
6.425506160720683
],
[
0,
0,
0
]
] |
[
[
4.093041999084962,
0,
2.506265391477541e-16
],
[
-2.0465209995424836,
5.228140191697831,
-0.07596149831878558
],
[
0,
0,
14.99199417
]
] |
[
68,
68,
68,
68,
68,
68,
13,
13,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.714973
| 0
| 0.013266
| 12
| 12
|
[
"Al",
"Er",
"Ge"
] |
mp-7944
|
mp-7944
|
NaSb
|
# generated using pymatgen
data_NaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41205600
_cell_length_b 6.82721800
_cell_length_c 12.58836360
_cell_angle_alpha 62.56136534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSb
_chemical_formula_sum 'Na8 Sb8'
_cell_volume 489.08134796
_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 0.16298300 0.23296700 0.45895000 1
Na Na1 1 0.66298300 0.76703300 0.04105000 1
Na Na2 1 0.83701700 0.76703300 0.54105000 1
Na Na3 1 0.33701700 0.23296700 0.95895000 1
Na Na4 1 0.90058400 0.22968700 0.17360300 1
Na Na5 1 0.40058400 0.77031300 0.32639700 1
Na Na6 1 0.09941600 0.77031300 0.82639700 1
Na Na7 1 0.59941600 0.22968700 0.67360300 1
Sb Sb8 1 0.66112200 0.28980800 0.39611400 1
Sb Sb9 1 0.16112200 0.71019200 0.10388600 1
Sb Sb10 1 0.33887800 0.71019200 0.60388600 1
Sb Sb11 1 0.83887800 0.28980800 0.89611400 1
Sb Sb12 1 0.40345700 0.30718800 0.20292600 1
Sb Sb13 1 0.90345700 0.69281200 0.29707400 1
Sb Sb14 1 0.59654300 0.69281200 0.79707400 1
Sb Sb15 1 0.09654300 0.30718800 0.70292600 1
|
# generated using pymatgen
data_NaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82721800
_cell_length_b 6.41205600
_cell_length_c 12.58836360
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.43863466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSb
_chemical_formula_sum 'Na8 Sb8'
_cell_volume 489.08134779
_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 0.23296700 0.83701700 0.54105000 1.0
Na Na1 1 0.76703300 0.33701700 0.95895000 1.0
Na Na2 1 0.76703300 0.16298300 0.45895000 1.0
Na Na3 1 0.23296700 0.66298300 0.04105000 1.0
Na Na4 1 0.22968700 0.09941600 0.82639700 1.0
Na Na5 1 0.77031300 0.59941600 0.67360300 1.0
Na Na6 1 0.77031300 0.90058400 0.17360300 1.0
Na Na7 1 0.22968700 0.40058400 0.32639700 1.0
Sb Sb8 1 0.28980800 0.33887800 0.60388600 1.0
Sb Sb9 1 0.71019200 0.83887800 0.89611400 1.0
Sb Sb10 1 0.71019200 0.66112200 0.39611400 1.0
Sb Sb11 1 0.28980800 0.16112200 0.10388600 1.0
Sb Sb12 1 0.30718800 0.59654300 0.79707400 1.0
Sb Sb13 1 0.69281200 0.09654300 0.70292600 1.0
Sb Sb14 1 0.69281200 0.40345700 0.20292600 1.0
Sb Sb15 1 0.30718800 0.90345700 0.29707400 1.0
|
[
[
1.0450561230479998,
4.7040536479516515,
4.716879734764993
],
[
4.251084123048,
5.493817587944384,
-0.04422787934627817
],
[
5.366999876951999,
2.094527175979039,
5.877750834834257
],
[
2.1609718769519994,
1.3047632359863068,
10.638858448945529
],
[
5.774595040703999,
2.741799660483008,
1.6957825816699257
],
[
2.5685670407039995,
0.6574907514823375,
3.6015327031297
],
[
0.6374609592959997,
4.056781163447682,
8.898847987929326
],
[
3.8434889592959984,
6.141090072448352,
6.993097866469549
],
[
4.239151286831999,
4.663296155912187,
4.015649034304215
],
[
1.0331232868319995,
5.534575079983848,
0.6570028211145001
],
[
2.172904713168,
2.1352846680185036,
6.578981535295036
],
[
5.378932713168,
1.2640057439468426,
9.937627748484749
],
[
2.586988877592,
3.4680512584185803,
1.9580368934218344
],
[
5.793016877592,
6.7298199774774545,
2.714614961996881
],
[
3.8250671224079995,
3.33052956551211,
8.636593676177416
],
[
0.619039122408,
0.0687608464532362,
7.8800156076023695
]
] |
[
[
6.412056,
0,
3.9262519281767903e-16
],
[
-4.162930122385647e-16,
6.798580823930689,
-0.6246634293809106
],
[
0,
0,
11.21929399898016
]
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.418877
| 0.6454
| 0
| 14
| 14
|
[
"Na",
"Sb"
] |
mp-1113095
|
mp-1113095
|
Cs2InGaI6
|
# generated using pymatgen
data_Cs2InGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64568572
_cell_length_b 8.64568572
_cell_length_c 8.64568572
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InGaI6
_chemical_formula_sum 'Cs2 In1 Ga1 I6'
_cell_volume 456.96541829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74370800 0.25629200 0.25629200 1
I I5 1 0.25629200 0.25629200 0.74370800 1
I I6 1 0.25629200 0.74370800 0.74370800 1
I I7 1 0.25629200 0.74370800 0.25629200 1
I I8 1 0.74370800 0.25629200 0.74370800 1
I I9 1 0.74370800 0.74370800 0.25629200 1
|
# generated using pymatgen
data_Cs2InGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22684600
_cell_length_b 12.22684600
_cell_length_c 12.22684600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InGaI6
_chemical_formula_sum 'Cs8 In4 Ga4 I24'
_cell_volume 1827.86167373
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.25629200 0.00000000 1.0
I I17 1 0.75629200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74370800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75629200 1.0
I I20 1 0.00000000 0.50000000 0.24370800 1.0
I I21 1 0.74370800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75629200 0.50000000 1.0
I I23 1 0.75629200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24370800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25629200 1.0
I I26 1 0.00000000 0.00000000 0.74370800 1.0
I I27 1 0.74370800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25629200 0.50000000 1.0
I I29 1 0.25629200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74370800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25629200 1.0
I I32 1 0.50000000 0.50000000 0.74370800 1.0
I I33 1 0.24370800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75629200 0.00000000 1.0
I I35 1 0.25629200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24370800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75629200 1.0
I I38 1 0.50000000 0.00000000 0.24370800 1.0
I I39 1 0.24370800 0.50000000 0.00000000 1.0
|
[
[
2.495794488885452,
1.764793207538917,
4.322842860000003
],
[
7.487383466656356,
5.2943796226167485,
12.96852858
],
[
4.991588977770903,
3.529586415077833,
8.645685720000001
],
[
0,
0,
0
],
[
3.775098811176313,
5.249963307169409,
6.53866294455024
],
[
2.558608644581722,
1.8092095229862553,
8.64568572
],
[
6.208079144365495,
1.8092095229862553,
10.752708495449761
],
[
3.7750988111763135,
5.24996330716941,
10.752708495449761
],
[
6.208079144365495,
1.8092095229862553,
6.53866294455024
],
[
7.424569310960088,
5.24996330716941,
8.645685720000001
]
] |
[
[
7.487383466656355,
0,
4.322842859999999
],
[
2.4957944888854535,
7.059172830155664,
4.322842859999999
],
[
0,
0,
8.64568572
]
] |
[
55,
55,
49,
31,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.135346
| 0.9179
| 0.018849
| 225
| 225
|
[
"Cs",
"Ga",
"I",
"In"
] |
mp-21171
|
mp-21171
|
MnGaCo2
|
# generated using pymatgen
data_MnGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04872938
_cell_length_b 4.04872938
_cell_length_c 4.04872938
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaCo2
_chemical_formula_sum 'Mn1 Ga1 Co2'
_cell_volume 46.92899457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MnGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72576800
_cell_length_b 5.72576800
_cell_length_c 5.72576800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaCo2
_chemical_formula_sum 'Mn4 Ga4 Co8'
_cell_volume 187.71597825
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.3375349974189468,
1.652886847935816,
4.04872938
],
[
3.50630249612842,
2.479330271903724,
6.073094070000001
],
[
1.1687674987094734,
0.826443423967908,
2.024364689999999
]
] |
[
[
3.50630249612842,
0,
2.0243646900000005
],
[
1.1687674987094734,
3.305773695871632,
2.0243646900000005
],
[
0,
0,
4.04872938
]
] |
[
25,
31,
27,
27
] |
[
1,
1,
1
] | -0.242747
| 0
| 0
| 225
| 225
|
[
"Mn",
"Ga",
"Co"
] |
mp-849273
|
mp-849273
|
LiCoO2
|
# generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81337487
_cell_length_b 5.81337487
_cell_length_c 5.81337487
_cell_angle_alpha 120.28818442
_cell_angle_beta 119.98316597
_cell_angle_gamma 89.76536768
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoO2
_chemical_formula_sum 'Li4 Co4 O8'
_cell_volume 138.63428358
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
Co Co6 1 0.50000000 0.50000000 0.00000000 1
Co Co7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.72395800 0.74670100 0.97725700 1
O O9 1 0.26230600 0.75047700 0.98817100 1
O O10 1 0.26944400 0.74670100 0.52274300 1
O O11 1 0.26230600 0.27413500 0.51182900 1
O O12 1 0.73769400 0.72586500 0.48817100 1
O O13 1 0.73055600 0.25329900 0.47725700 1
O O14 1 0.73769400 0.24952300 0.01182900 1
O O15 1 0.27604200 0.25329900 0.02274300 1
|
# generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21572513
_cell_length_b 8.21572513
_cell_length_c 8.21572513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoO2
_chemical_formula_sum 'Li16 Co16 O32'
_cell_volume 554.54616108
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.12500000 0.37500000 0.87500000 1.0
Li Li1 1 0.37500000 0.12500000 0.87500000 1.0
Li Li2 1 0.12500000 0.12500000 0.62500000 1.0
Li Li3 1 0.37500000 0.87500000 0.12500000 1.0
Li Li4 1 0.12500000 0.87500000 0.37500000 1.0
Li Li5 1 0.37500000 0.62500000 0.37500000 1.0
Li Li6 1 0.12500000 0.62500000 0.12500000 1.0
Li Li7 1 0.37500000 0.37500000 0.62500000 1.0
Li Li8 1 0.62500000 0.37500000 0.37500000 1.0
Li Li9 1 0.87500000 0.12500000 0.37500000 1.0
Li Li10 1 0.62500000 0.12500000 0.12500000 1.0
Li Li11 1 0.87500000 0.87500000 0.62500000 1.0
Li Li12 1 0.62500000 0.87500000 0.87500000 1.0
Li Li13 1 0.87500000 0.62500000 0.87500000 1.0
Li Li14 1 0.62500000 0.62500000 0.62500000 1.0
Li Li15 1 0.87500000 0.37500000 0.12500000 1.0
Co Co16 1 0.87500000 0.12500000 0.87500000 1.0
Co Co17 1 0.87500000 0.37500000 0.62500000 1.0
Co Co18 1 0.12500000 0.12500000 0.12500000 1.0
Co Co19 1 0.12500000 0.87500000 0.87500000 1.0
Co Co20 1 0.87500000 0.62500000 0.37500000 1.0
Co Co21 1 0.87500000 0.87500000 0.12500000 1.0
Co Co22 1 0.12500000 0.62500000 0.62500000 1.0
Co Co23 1 0.12500000 0.37500000 0.37500000 1.0
Co Co24 1 0.37500000 0.12500000 0.37500000 1.0
Co Co25 1 0.37500000 0.37500000 0.12500000 1.0
Co Co26 1 0.62500000 0.12500000 0.62500000 1.0
Co Co27 1 0.62500000 0.87500000 0.37500000 1.0
Co Co28 1 0.37500000 0.62500000 0.87500000 1.0
Co Co29 1 0.37500000 0.87500000 0.62500000 1.0
Co Co30 1 0.62500000 0.62500000 0.12500000 1.0
Co Co31 1 0.62500000 0.37500000 0.87500000 1.0
O O32 1 0.11631933 0.11631933 0.88368067 1.0
O O33 1 0.88368067 0.11631933 0.11631933 1.0
O O34 1 0.38368067 0.88368067 0.38368067 1.0
O O35 1 0.11631933 0.88368067 0.11631933 1.0
O O36 1 0.13368067 0.36631933 0.13368067 1.0
O O37 1 0.86631933 0.36631933 0.86631933 1.0
O O38 1 0.36631933 0.13368067 0.13368067 1.0
O O39 1 0.13368067 0.13368067 0.36631933 1.0
O O40 1 0.11631933 0.61631933 0.38368067 1.0
O O41 1 0.88368067 0.61631933 0.61631933 1.0
O O42 1 0.38368067 0.38368067 0.88368067 1.0
O O43 1 0.11631933 0.38368067 0.61631933 1.0
O O44 1 0.13368067 0.86631933 0.63368067 1.0
O O45 1 0.86631933 0.86631933 0.36631933 1.0
O O46 1 0.36631933 0.63368067 0.63368067 1.0
O O47 1 0.13368067 0.63368067 0.86631933 1.0
O O48 1 0.61631933 0.11631933 0.38368067 1.0
O O49 1 0.38368067 0.11631933 0.61631933 1.0
O O50 1 0.88368067 0.88368067 0.88368067 1.0
O O51 1 0.61631933 0.88368067 0.61631933 1.0
O O52 1 0.63368067 0.36631933 0.63368067 1.0
O O53 1 0.36631933 0.36631933 0.36631933 1.0
O O54 1 0.86631933 0.13368067 0.63368067 1.0
O O55 1 0.63368067 0.13368067 0.86631933 1.0
O O56 1 0.61631933 0.61631933 0.88368067 1.0
O O57 1 0.38368067 0.61631933 0.11631933 1.0
O O58 1 0.88368067 0.38368067 0.38368067 1.0
O O59 1 0.61631933 0.38368067 0.11631933 1.0
O O60 1 0.63368067 0.86631933 0.13368067 1.0
O O61 1 0.36631933 0.86631933 0.86631933 1.0
O O62 1 0.86631933 0.63368067 0.13368067 1.0
O O63 1 0.63368067 0.63368067 0.36631933 1.0
|
[
[
3.3445700559707037,
2.3753185471168545,
2.8933049562050313
],
[
0.8346466872836695,
2.3753185471168545,
7.265978928498364
],
[
0,
0,
0
],
[
5.854493424657737,
2.375318547116855,
7.240693288317921
],
[
2.509923368687034,
2.614072605101645e-16,
4.34738833211289
],
[
2.5099233686870344,
5.320529642247719e-17,
7.254075766914964
],
[
3.3445700559707037,
2.3753185471168545,
5.799992391007105
],
[
5.99646393369236e-17,
8.783399508805794e-17,
2.906687434802074
],
[
4.1331901819107015,
1.0952878858981476,
4.426094390005864
],
[
1.772896704724449,
1.1291979334767879,
5.768935380375967
],
[
5.0437663476299415,
3.6866939118833164,
8.653105010829066
],
[
4.164060539298688,
1.1291979334767872,
7.141468074029625
],
[
2.5250795726427193,
3.6214391607569225,
4.458516707984587
],
[
1.645373764311466,
1.0639431823503935,
2.9468797711851464
],
[
4.916243407216958,
3.6214391607569225,
5.831049401638244
],
[
2.5559499300307054,
3.6553492083355623,
7.173890392008346
]
] |
[
[
5.019846737374069,
0,
2.8814017946216315
],
[
1.6692933745673384,
4.750637094233709,
2.905208117788431
],
[
0,
0,
5.813374869604148
]
] |
[
3,
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.719673
| 0
| 0.032252
| 227
| 227
|
[
"Co",
"Li",
"O"
] |
mp-1206752
|
mp-1206752
|
CeTl
|
# generated using pymatgen
data_CeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88639100
_cell_length_b 3.88639100
_cell_length_c 3.88639100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTl
_chemical_formula_sum 'Ce1 Tl1'
_cell_volume 58.70018571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88639100
_cell_length_b 3.88639100
_cell_length_c 3.88639100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTl
_chemical_formula_sum 'Ce1 Tl1'
_cell_volume 58.70018571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9431954999999999,
1.9431955,
1.9431955000000003
]
] |
[
[
3.886391,
0,
2.3797281491925406e-16
],
[
-2.3797281491925406e-16,
3.886391,
2.3797281491925406e-16
],
[
0,
0,
3.886391
]
] |
[
58,
81
] |
[
1,
1,
1
] | -0.212257
| 0
| 0.044146
| 221
| 221
|
[
"Ce",
"Tl"
] |
mp-867553
|
mp-867553
|
Li5Mn2Co3O10
|
# generated using pymatgen
data_Li5Mn2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08861400
_cell_length_b 5.08838606
_cell_length_c 7.68389646
_cell_angle_alpha 71.50036381
_cell_angle_beta 70.93973798
_cell_angle_gamma 80.29480242
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2Co3O10
_chemical_formula_sum 'Li5 Mn2 Co3 O10'
_cell_volume 177.86378081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21602300 0.50441700 0.59429900 1
Li Li1 1 0.40237900 0.48659000 0.21409900 1
Li Li2 1 0.50182100 0.00050800 0.49931900 1
Li Li3 1 0.78217500 0.50200300 0.41108300 1
Li Li4 1 0.59799200 0.50248900 0.79195200 1
Mn Mn5 1 0.10120800 0.99464300 0.30459800 1
Mn Mn6 1 0.89672200 0.00651200 0.69788000 1
Co Co7 1 0.00485700 0.49964600 0.99947400 1
Co Co8 1 0.69620800 0.00083400 0.10284100 1
Co Co9 1 0.30424900 0.00053200 0.89057000 1
O O10 1 0.02850800 0.77677100 0.15401100 1
O O11 1 0.13035300 0.22412800 0.45752700 1
O O12 1 0.34818600 0.22614700 0.07058700 1
O O13 1 0.22631300 0.75772800 0.75143200 1
O O14 1 0.44172000 0.77531600 0.33019300 1
O O15 1 0.57037800 0.23565800 0.65578400 1
O O16 1 0.77406200 0.22827900 0.23848400 1
O O17 1 0.67142600 0.77420900 0.94353600 1
O O18 1 0.87142100 0.77710600 0.54289200 1
O O19 1 0.92720400 0.22953100 0.85934800 1
|
# generated using pymatgen
data_Li5Mn2Co3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08861400
_cell_length_b 5.08838606
_cell_length_c 7.68389646
_cell_angle_alpha 71.50036381
_cell_angle_beta 70.93973798
_cell_angle_gamma 80.29480242
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2Co3O10
_chemical_formula_sum 'Li5 Mn2 Co3 O10'
_cell_volume 177.86378061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21602300 0.50441700 0.59429900 1.0
Li Li1 1 0.40237900 0.48659000 0.21409900 1.0
Li Li2 1 0.50182100 0.00050800 0.49931900 1.0
Li Li3 1 0.78217500 0.50200300 0.41108300 1.0
Li Li4 1 0.59799200 0.50248900 0.79195200 1.0
Mn Mn5 1 0.10120800 0.99464300 0.30459800 1.0
Mn Mn6 1 0.89672200 0.00651200 0.69788000 1.0
Co Co7 1 0.00485700 0.49964600 0.99947400 1.0
Co Co8 1 0.69620800 0.00083400 0.10284100 1.0
Co Co9 1 0.30424900 0.00053200 0.89057000 1.0
O O10 1 0.02850800 0.77677100 0.15401100 1.0
O O11 1 0.13035300 0.22412800 0.45752700 1.0
O O12 1 0.34818600 0.22614700 0.07058700 1.0
O O13 1 0.22631300 0.75772800 0.75143200 1.0
O O14 1 0.44172000 0.77531600 0.33019300 1.0
O O15 1 0.57037800 0.23565800 0.65578400 1.0
O O16 1 0.77406200 0.22827900 0.23848400 1.0
O O17 1 0.67142600 0.77420900 0.94353600 1.0
O O18 1 0.87142100 0.77710600 0.54289200 1.0
O O19 1 0.92720400 0.22953100 0.85934800 1.0
|
[
[
2.6646832922021235,
3.7607267235983275,
5.220275990078519
],
[
2.685747744975976,
2.8667795933854645,
7.86079866843706
],
[
4.996647869758186,
2.3897577077331245,
6.288747790864419
],
[
2.4789862466672647,
1.0449034838621623,
5.691183048630382
],
[
2.5408424218276133,
1.928426763413106,
3.069906562912542
],
[
0.33914513743560704,
4.311492675622357,
6.845613848535617
],
[
4.830023798258465,
0.495423124096483,
4.097105116860624
],
[
2.7613124059429914,
4.773687077429326,
2.465561349163139
],
[
4.927316585907978,
1.457285982644112,
9.011694712378008
],
[
5.065400454224398,
3.337507833355137,
3.610692182311499
],
[
1.4158162573358837,
4.66023356062995,
8.47528061799436
],
[
4.047065345328289,
4.171684517526809,
6.866117245530409
],
[
3.9613919214673756,
3.1267426577763384,
9.474080354228434
],
[
1.4387576339710868,
3.711365737260939,
3.5868026551238543
],
[
1.2788024636076192,
2.678061365640158,
6.437210393184442
],
[
3.8380468152028664,
2.060890735883528,
4.59290372246327
],
[
3.80265491208872,
1.0838214315934764,
7.472835459190606
],
[
1.2040747723742138,
1.5761648906531665,
1.3444195844693896
],
[
1.1203824628934622,
0.6167916678595798,
4.08590754633781
],
[
3.7432321848217236,
0.34920139566730063,
2.4456756139273326
]
] |
[
[
4.825447119419878,
0,
1.6145379504008963
],
[
0.34857366022046876,
4.796986038618898,
1.6617502188030149
],
[
0,
0,
7.68389646
]
] |
[
3,
3,
3,
3,
3,
25,
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.850775
| 0.7946
| 0.064554
| 1
| 1
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-928
|
mp-928
|
HoIr2
|
# generated using pymatgen
data_HoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35169666
_cell_length_b 5.35169666
_cell_length_c 5.35169666
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoIr2
_chemical_formula_sum 'Ho2 Ir4'
_cell_volume 108.38257625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.12500000 0.12500000 0.12500000 1
Ir Ir3 1 0.62500000 0.12500000 0.12500000 1
Ir Ir4 1 0.12500000 0.62500000 0.12500000 1
Ir Ir5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_HoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56844200
_cell_length_b 7.56844200
_cell_length_c 7.56844200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoIr2
_chemical_formula_sum 'Ho8 Ir16'
_cell_volume 433.53030472
_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
Ho Ho0 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho5 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho7 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.12500000 0.12500000 0.62500000 1.0
Ir Ir9 1 0.37500000 0.12500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.37500000 0.62500000 1.0
Ir Ir11 1 0.12500000 0.37500000 0.87500000 1.0
Ir Ir12 1 0.12500000 0.62500000 0.12500000 1.0
Ir Ir13 1 0.37500000 0.62500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.87500000 0.12500000 1.0
Ir Ir15 1 0.12500000 0.87500000 0.37500000 1.0
Ir Ir16 1 0.62500000 0.12500000 0.12500000 1.0
Ir Ir17 1 0.87500000 0.12500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.37500000 0.12500000 1.0
Ir Ir19 1 0.62500000 0.37500000 0.37500000 1.0
Ir Ir20 1 0.62500000 0.62500000 0.62500000 1.0
Ir Ir21 1 0.87500000 0.62500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.87500000 0.62500000 1.0
Ir Ir23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
3.0898035072722205,
2.1848210125261653,
5.351696659999999
],
[
1.5449017536361098,
1.0924105062630818,
2.675848329999999
],
[
3.08980350727222,
3.8234367719207896,
8.027544989999999
],
[
5.4071561377263855,
3.8234367719207896,
6.689620824999999
],
[
5.4071561377263855,
3.8234367719207896,
9.365469155
],
[
4.634705260908332,
1.6386157593946236,
8.027544989999999
]
] |
[
[
4.634705260908332,
0,
2.6758483299999996
],
[
1.5449017536361094,
4.369642025052331,
2.67584833
],
[
0,
0,
5.351696659999999
]
] |
[
67,
67,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.835803
| 0
| 0
| 227
| 227
|
[
"Ho",
"Ir"
] |
mp-20637
|
mp-20637
|
SmCuPb
|
# generated using pymatgen
data_SmCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66858097
_cell_length_b 4.66858097
_cell_length_c 7.53536400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001375
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuPb
_chemical_formula_sum 'Sm2 Cu2 Pb2'
_cell_volume 142.23438473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.99337700 1
Sm Sm1 1 0.00000000 0.00000000 0.49337700 1
Cu Cu2 1 0.66666700 0.33333300 0.31357100 1
Cu Cu3 1 0.33333300 0.66666700 0.81357100 1
Pb Pb4 1 0.33333300 0.66666700 0.22405200 1
Pb Pb5 1 0.66666700 0.33333300 0.72405200 1
|
# generated using pymatgen
data_SmCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66858097
_cell_length_b 4.66858097
_cell_length_c 7.53536400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuPb
_chemical_formula_sum 'Sm2 Cu2 Pb2'
_cell_volume 142.23440442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.99337700 1.0
Sm Sm1 1 0.00000000 0.00000000 0.49337700 1.0
Cu Cu2 1 0.66666667 0.33333333 0.31357100 1.0
Cu Cu3 1 0.33333333 0.66666667 0.81357100 1.0
Pb Pb4 1 0.33333333 0.66666667 0.22405200 1.0
Pb Pb5 1 0.66666667 0.33333333 0.72405200 1.0
|
[
[
0,
0,
0.04990671577200118
],
[
0,
0,
3.8175887157720005
],
[
-8.391184043496607e-16,
2.69540666649288,
5.1724923751560015
],
[
2.3342899998616433,
1.3477033332464396,
1.4048103751560008
],
[
2.3342899998616433,
1.3477033332464396,
5.847050625072002
],
[
-8.391184043496607e-16,
2.69540666649288,
2.0793686250720014
]
] |
[
[
4.668579999723287,
0,
1.3225010792606838e-15
],
[
-2.334289999861643,
4.043109999739318,
2.8586813707353725e-16
],
[
0,
0,
7.535364
]
] |
[
62,
62,
29,
29,
82,
82
] |
[
1,
1,
1
] | -0.404714
| 0
| 0
| 186
| 186
|
[
"Cu",
"Pb",
"Sm"
] |
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