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-12710
|
mp-12710
|
PrZnPd
|
# generated using pymatgen
data_PrZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49112924
_cell_length_b 7.49112924
_cell_length_c 4.02356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnPd
_chemical_formula_sum 'Pr3 Zn3 Pd3'
_cell_volume 195.54014734
_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 0.59190700 0.00000000 0.50000000 1
Pr Pr1 1 0.40809300 0.40809300 0.50000000 1
Pr Pr2 1 0.00000000 0.59190700 0.50000000 1
Zn Zn3 1 0.75789600 0.75789600 0.00000000 1
Zn Zn4 1 0.00000000 0.24210400 0.00000000 1
Zn Zn5 1 0.24210400 0.00000000 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1
Pd Pd7 1 0.33333300 0.66666700 0.00000000 1
Pd Pd8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_PrZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49112924
_cell_length_b 7.49112924
_cell_length_c 4.02356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnPd
_chemical_formula_sum 'Pr3 Zn3 Pd3'
_cell_volume 195.54013428
_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 0.59190700 0.00000000 0.50000000 1.0
Pr Pr1 1 0.40809300 0.40809300 0.50000000 1.0
Pr Pr2 1 0.00000000 0.59190700 0.50000000 1.0
Zn Zn3 1 0.75789600 0.75789600 0.00000000 1.0
Zn Zn4 1 0.00000000 0.24210400 0.00000000 1.0
Zn Zn5 1 0.24210400 0.00000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.011781000000001,
2.6475068740895633,
1.5285383905676162
],
[
2.0117810000000014,
3.840001792046742,
-2.2170263699198767
],
[
2.011781,
3.297268795254803e-16,
4.43405183506068
],
[
4.023562000000001,
1.570651798106264,
-0.9068163617985276
],
[
4.946043002393623e-32,
8.298185684089123e-17,
1.8136323535209604
],
[
4.023562000000002,
4.916856868030041,
2.838747863985988
],
[
2.011781,
0,
1.2318605811177308e-16
],
[
4.023562000000002,
4.325005777424204,
-5.095277205989259e-7
],
[
4.023562000000001,
2.162502888712101,
3.7455643652361394
]
] |
[
[
4.023562,
0,
2.4637211622354615e-16
],
[
2.4837872613186782e-15,
6.487508666136305,
-3.745565384291581
],
[
0,
0,
7.49112924
]
] |
[
59,
59,
59,
30,
30,
30,
46,
46,
46
] |
[
1,
1,
1
] | -0.679327
| 0
| 0
| 189
| 189
|
[
"Pr",
"Zn",
"Pd"
] |
mp-1216597
|
mp-1216597
|
U2Si3Os
|
# generated using pymatgen
data_U2Si3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67847800
_cell_length_b 4.18592579
_cell_length_c 7.08980173
_cell_angle_alpha 89.99383528
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Os
_chemical_formula_sum 'U2 Si3 Os1'
_cell_volume 109.16760324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997200 0.00584800 1
U U1 1 0.00000000 0.50001300 0.49526800 1
Si Si2 1 0.50000000 0.49993100 0.83023700 1
Si Si3 1 0.50000000 0.49994800 0.15953600 1
Si Si4 1 0.50000000 0.00003000 0.67508000 1
Os Os5 1 0.50000000 0.99990600 0.33403100 1
|
# generated using pymatgen
data_U2Si3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67847800
_cell_length_b 4.18592579
_cell_length_c 7.08980173
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Os
_chemical_formula_sum 'U2 Si3 Os1'
_cell_volume 109.16760380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00584800 1.0
U U1 1 0.00000000 0.00000000 0.49526800 1.0
Si Si2 1 0.50000000 0.00000000 0.83023700 1.0
Si Si3 1 0.50000000 0.00000000 0.15953600 1.0
Si Si4 1 0.50000000 0.50000000 0.67508000 1.0
Os Os5 1 0.50000000 0.50000000 0.33403100 1.0
|
[
[
-2.563068527331421e-16,
4.18580855984914,
0.04191153117372517
],
[
-1.2816034684536827e-16,
2.093017299920246,
3.5115771207023303
],
[
1.8392389999999998,
2.092674054007453,
5.886440879467273
],
[
1.8392389999999998,
2.092745214745471,
1.1313037770110586
],
[
1.839239,
0.00012557777297311746,
4.786183365399898
],
[
1.8392389999999998,
4.1855322887485995,
2.36866390260502
]
] |
[
[
3.678478,
0,
2.252418154216979e-16
],
[
-2.5631402952596883e-16,
4.185925765770582,
0.00045038326741665723
],
[
0,
0,
7.08980173
]
] |
[
92,
92,
14,
14,
14,
76
] |
[
1,
1,
1
] | -0.355868
| 0
| 0.030438
| 25
| 25
|
[
"Os",
"Si",
"U"
] |
mp-1225493
|
mp-1225493
|
ErBPtRh2
|
# generated using pymatgen
data_ErBPtRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23044900
_cell_length_b 4.23044900
_cell_length_c 4.20853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBPtRh2
_chemical_formula_sum 'Er1 B1 Pt1 Rh2'
_cell_volume 75.31890094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErBPtRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23044900
_cell_length_b 4.23044900
_cell_length_c 4.20853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBPtRh2
_chemical_formula_sum 'Er1 B1 Pt1 Rh2'
_cell_volume 75.31890094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.104268,
2.1152245,
2.1152245000000005
],
[
-1.2952014567015297e-16,
2.1152245,
2.1152245
],
[
2.104267999999999,
4.230449,
2.1152245000000005
],
[
2.1042679999999994,
2.1152245,
2.583693992075631e-16
]
] |
[
[
4.208536,
0,
2.5769850707482024e-16
],
[
-2.5904029134030605e-16,
4.230449,
2.5904029134030605e-16
],
[
0,
0,
4.230449
]
] |
[
68,
5,
78,
45,
45
] |
[
1,
1,
1
] | -0.874519
| 0
| 0
| 123
| 123
|
[
"B",
"Er",
"Pt",
"Rh"
] |
mp-1216072
|
mp-1216072
|
Y2Ga3Ag
|
# generated using pymatgen
data_Y2Ga3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51646352
_cell_length_b 4.51646352
_cell_length_c 7.23542000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999291
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ga3Ag
_chemical_formula_sum 'Y2 Ga3 Ag1'
_cell_volume 127.81782448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333300 0.66666700 0.24031200 1
Y Y1 1 0.33333300 0.66666700 0.75773800 1
Ga Ga2 1 0.00000000 0.00000000 0.97027700 1
Ga Ga3 1 0.00000000 0.00000000 0.54773400 1
Ga Ga4 1 0.66666700 0.33333300 0.45445000 1
Ag Ag5 1 0.66666700 0.33333300 0.02948800 1
|
# generated using pymatgen
data_Y2Ga3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51646352
_cell_length_b 4.51646352
_cell_length_c 7.23542000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ga3Ag
_chemical_formula_sum 'Y2 Ga3 Ag1'
_cell_volume 127.81781559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.24031200 1.0
Y Y1 1 0.33333333 0.66666667 0.75773800 1.0
Ga Ga2 1 0.00000000 0.00000000 0.97027700 1.0
Ga Ga3 1 0.00000000 0.00000000 0.54773400 1.0
Ga Ga4 1 0.66666667 0.33333333 0.45445000 1.0
Ag Ag5 1 0.66666667 0.33333333 0.02948800 1.0
|
[
[
2.2582320020041076,
1.303790667954847,
5.496661748960001
],
[
2.2582320020041076,
1.303790667954847,
1.7528673200400018
],
[
0,
0,
0.2150583886600004
],
[
0,
0,
3.2723344617200008
],
[
-1.0980372137401944e-16,
2.607581335909693,
3.9472833810000005
],
[
-1.0980372137401944e-16,
2.607581335909693,
7.022061935040001
]
] |
[
[
4.516464004008215,
0,
1.279410124726774e-15
],
[
-2.2582320020041085,
3.9113720038645403,
2.765536296616894e-16
],
[
0,
0,
7.23542
]
] |
[
39,
39,
31,
31,
31,
47
] |
[
1,
1,
1
] | -0.586442
| 0
| 0
| 156
| 156
|
[
"Ag",
"Ga",
"Y"
] |
mp-1223387
|
mp-1223387
|
KNa4Cl5
|
# generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.07753401
_cell_length_b 17.07753401
_cell_length_c 17.07753401
_cell_angle_alpha 13.84763329
_cell_angle_beta 13.84763329
_cell_angle_gamma 13.84763241
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa4Cl5
_chemical_formula_sum 'K1 Na4 Cl5'
_cell_volume 248.28363238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.59622900 0.59622900 0.59622900 1
Na Na2 1 0.19922600 0.19922600 0.19922600 1
Na Na3 1 0.80077400 0.80077400 0.80077400 1
Na Na4 1 0.40377100 0.40377100 0.40377100 1
Cl Cl5 1 0.70551600 0.70551600 0.70551600 1
Cl Cl6 1 0.50000000 0.50000000 0.50000000 1
Cl Cl7 1 0.10218400 0.10218400 0.10218400 1
Cl Cl8 1 0.29448400 0.29448400 0.29448400 1
Cl Cl9 1 0.89781600 0.89781600 0.89781600 1
|
# generated using pymatgen
data_KNa4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11737613
_cell_length_b 4.11737613
_cell_length_c 50.73382650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa4Cl5
_chemical_formula_sum 'K3 Na12 Cl15'
_cell_volume 744.85088091
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Na Na3 1 0.66666667 0.33333333 0.92956233 1.0
Na Na4 1 0.33333333 0.66666667 0.86589267 1.0
Na Na5 1 0.00000000 0.00000000 0.80077400 1.0
Na Na6 1 0.66666667 0.33333333 0.73710433 1.0
Na Na7 1 0.33333333 0.66666667 0.26289567 1.0
Na Na8 1 0.00000000 0.00000000 0.19922600 1.0
Na Na9 1 0.66666667 0.33333333 0.13410733 1.0
Na Na10 1 0.33333333 0.66666667 0.07043767 1.0
Na Na11 1 0.00000000 0.00000000 0.59622900 1.0
Na Na12 1 0.66666667 0.33333333 0.53255933 1.0
Na Na13 1 0.33333333 0.66666667 0.46744067 1.0
Na Na14 1 0.00000000 0.00000000 0.40377100 1.0
Cl Cl15 1 0.00000000 0.00000000 0.70551600 1.0
Cl Cl16 1 0.66666667 0.33333333 0.83333333 1.0
Cl Cl17 1 0.33333333 0.66666667 0.76885067 1.0
Cl Cl18 1 0.33333333 0.66666667 0.96115067 1.0
Cl Cl19 1 0.00000000 0.00000000 0.89781600 1.0
Cl Cl20 1 0.66666667 0.33333333 0.03884933 1.0
Cl Cl21 1 0.33333333 0.66666667 0.16666667 1.0
Cl Cl22 1 0.00000000 0.00000000 0.10218400 1.0
Cl Cl23 1 0.00000000 0.00000000 0.29448400 1.0
Cl Cl24 1 0.66666667 0.33333333 0.23114933 1.0
Cl Cl25 1 0.33333333 0.66666667 0.37218267 1.0
Cl Cl26 1 1.00000000 1.00000000 0.50000000 1.0
Cl Cl27 1 0.66666667 0.33333333 0.43551733 1.0
Cl Cl28 1 0.66666667 0.33333333 0.62781733 1.0
Cl Cl29 1 0.33333333 0.66666667 0.56448267 1.0
|
[
[
0,
0,
0
],
[
3.6375260939124696,
2.1207733030623417,
4.2005786533217035
],
[
1.2154554266662736,
0.7086424546204529,
7.068438346142909
],
[
4.885432141554108,
2.848335322479188,
11.001790935416466
],
[
2.463361474307912,
1.4362044740372995,
13.869650628237668
],
[
4.304273793580571,
2.509504733388231,
15.787543973412005
],
[
3.0504437841101906,
1.7784888885498207,
9.035114640779685
],
[
0.6234130952710315,
0.36346621717514976,
11.943819377795505
],
[
1.796613774639811,
1.0474730437114108,
2.2826853081473697
],
[
5.47747447294935,
3.193511559924491,
6.126409903763875
]
] |
[
[
4.087349542928436,
0,
0.4963476357796854
],
[
2.0135380252919455,
3.5569777770996414,
0.4963476357796854
],
[
0,
0,
17.07753401
]
] |
[
19,
11,
11,
11,
11,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.12695
| 4.9639
| 0.012384
| 166
| 166
|
[
"Cl",
"K",
"Na"
] |
mp-27647
|
mp-27647
|
AuCl3
|
# generated using pymatgen
data_AuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90990300
_cell_length_b 6.92981300
_cell_length_c 7.11072055
_cell_angle_alpha 64.90139298
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl3
_chemical_formula_sum 'Au4 Cl12'
_cell_volume 531.45897740
_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
Au Au0 1 0.58390100 0.27800000 0.03982300 1
Au Au1 1 0.08390100 0.22200000 0.96017700 1
Au Au2 1 0.41609900 0.72200000 0.96017700 1
Au Au3 1 0.91609900 0.77800000 0.03982300 1
Cl Cl4 1 0.65423800 0.13578800 0.82759500 1
Cl Cl5 1 0.15423800 0.36421200 0.17240500 1
Cl Cl6 1 0.34576200 0.86421200 0.17240500 1
Cl Cl7 1 0.84576200 0.63578800 0.82759500 1
Cl Cl8 1 0.99530000 0.93955400 0.24506100 1
Cl Cl9 1 0.49530000 0.56044600 0.75493900 1
Cl Cl10 1 0.00470000 0.06044600 0.75493900 1
Cl Cl11 1 0.50470000 0.43955400 0.24506100 1
Cl Cl12 1 0.83507100 0.51524000 0.32262400 1
Cl Cl13 1 0.33507100 0.98476000 0.67737600 1
Cl Cl14 1 0.16492900 0.48476000 0.67737600 1
Cl Cl15 1 0.66492900 0.01524000 0.32262400 1
|
# generated using pymatgen
data_AuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92981300
_cell_length_b 11.90990300
_cell_length_c 7.11072055
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.09860702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl3
_chemical_formula_sum 'Au4 Cl12'
_cell_volume 531.45897746
_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
Au Au0 1 0.72200000 0.58390100 0.03982300 1.0
Au Au1 1 0.77800000 0.08390100 0.96017700 1.0
Au Au2 1 0.27800000 0.41609900 0.96017700 1.0
Au Au3 1 0.22200000 0.91609900 0.03982300 1.0
Cl Cl4 1 0.86421200 0.65423800 0.82759500 1.0
Cl Cl5 1 0.63578800 0.15423800 0.17240500 1.0
Cl Cl6 1 0.13578800 0.34576200 0.17240500 1.0
Cl Cl7 1 0.36421200 0.84576200 0.82759500 1.0
Cl Cl8 1 0.06044600 0.99530000 0.24506100 1.0
Cl Cl9 1 0.43955400 0.49530000 0.75493900 1.0
Cl Cl10 1 0.93955400 0.00470000 0.75493900 1.0
Cl Cl11 1 0.56044600 0.50470000 0.24506100 1.0
Cl Cl12 1 0.48476000 0.83507100 0.32262400 1.0
Cl Cl13 1 0.01524000 0.33507100 0.67737600 1.0
Cl Cl14 1 0.51524000 0.16492900 0.67737600 1.0
Cl Cl15 1 0.98476000 0.66492900 0.32262400 1.0
|
[
[
4.883210574631256,
0.2564330403902112,
4.955698728397
],
[
2.495301925174285,
6.182886960368426,
10.910650228397001
],
[
-0.9696045748257152,
6.182886960368428,
6.954204271603
],
[
1.4183040746312567,
0.2564330403902113,
0.9992527716030002
],
[
3.492629720030066,
5.329149036027846,
4.117991881086001
],
[
3.8858827797754745,
1.110170964730793,
10.072943381086
],
[
0.42097627977547475,
1.1101709647307925,
7.7919111189139985
],
[
0.02772322003006703,
5.329149036027845,
1.8369596189140003
],
[
-0.3202752270766537,
1.578026198705913,
0.05597654410000058
],
[
0.7689747268821954,
4.861293802052725,
6.0109280441
],
[
4.233881226882196,
4.861293802052725,
11.8539264559
],
[
3.144631272923346,
1.5780261987059125,
5.8989749559
],
[
2.386195382649263,
2.077479175924755,
1.9642883918870002
],
[
-1.9374958828437205,
4.361840824833883,
7.919239891887
],
[
1.5274106171562782,
4.361840824833883,
9.945614608113
],
[
5.851101882649263,
2.077479175924755,
3.9906631081130004
]
] |
[
[
6.929813,
0,
4.2432866545698587e-16
],
[
-3.016207000194459,
6.439320000758639,
4.3540605805944036e-16
],
[
0,
0,
11.909903
]
] |
[
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.720052
| 1.3933
| 0
| 14
| 14
|
[
"Au",
"Cl"
] |
mp-1224147
|
mp-1224147
|
InGa(CuSe2)2
|
# generated using pymatgen
data_InGa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03184758
_cell_length_b 7.03184758
_cell_length_c 7.03184758
_cell_angle_alpha 131.59443092
_cell_angle_beta 131.59443092
_cell_angle_gamma 70.87033835
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa(CuSe2)2
_chemical_formula_sum 'In1 Ga1 Cu2 Se4'
_cell_volume 190.45967352
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.10387500 0.10087000 0.46750000 1
Se Se5 1 0.63337000 0.63637500 0.53250000 1
Se Se6 1 0.36362500 0.89612500 0.99699500 1
Se Se7 1 0.89913000 0.36663000 0.00300500 1
|
# generated using pymatgen
data_InGa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76565600
_cell_length_b 5.76565600
_cell_length_c 11.45870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGa(CuSe2)2
_chemical_formula_sum 'In2 Ga2 Cu4 Se8'
_cell_volume 380.91934749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.26775250 0.26474750 0.36862250 1.0
Se Se9 1 0.73224750 0.73525250 0.36862250 1.0
Se Se10 1 0.23525250 0.76775250 0.13137750 1.0
Se Se11 1 0.76474750 0.23224750 0.13137750 1.0
Se Se12 1 0.76775250 0.76474750 0.86862250 1.0
Se Se13 1 0.23224750 0.23525250 0.86862250 1.0
Se Se14 1 0.73525250 0.26775250 0.63137750 1.0
Se Se15 1 0.26474750 0.73224750 0.63137750 1.0
|
[
[
2.0982075691217124,
2.575208023150491,
4.668116799642769
],
[
3.6785317612277106,
1.2876040115752454,
1.152193009766993
],
[
0.5178833770157133,
3.862812034725737,
1.1521930095185469
],
[
0,
0,
0
],
[
-0.12984711155054102,
3.2775960114647873,
3.4344427588253628
],
[
3.223633190144814,
0.5195224665903801,
3.448648781079905
],
[
1.522728819994419,
1.8882970350553288,
0.12152688987238405
],
[
3.776315377898156,
4.615416579491468,
-2.395846391206573
]
] |
[
[
5.2588559533337085,
0,
-2.363730780108784
],
[
-1.062440815090285,
5.1504160463009825,
-2.3637307806056755
],
[
0,
0,
7.03184758
]
] |
[
49,
31,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.686874
| 0.3159
| 0.004364
| 82
| 82
|
[
"Cu",
"Ga",
"In",
"Se"
] |
mp-16529
|
mp-16529
|
Al6Ru
|
# generated using pymatgen
data_Al6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98271950
_cell_length_b 4.98271950
_cell_length_c 9.03906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.66529611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al6Ru
_chemical_formula_sum 'Al12 Ru2'
_cell_volume 222.41189994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.68082000 0.31918000 0.00000000 1
Al Al1 1 0.31918000 0.68082000 0.50000000 1
Al Al2 1 0.31918000 0.68082000 0.00000000 1
Al Al3 1 0.68082000 0.31918000 0.50000000 1
Al Al4 1 0.14054500 0.14054500 0.09956300 1
Al Al5 1 0.85945500 0.85945500 0.59956300 1
Al Al6 1 0.14054500 0.14054500 0.40043700 1
Al Al7 1 0.85945500 0.85945500 0.90043700 1
Al Al8 1 0.97812700 0.61815000 0.25000000 1
Al Al9 1 0.02187300 0.38185000 0.75000000 1
Al Al10 1 0.61815000 0.97812700 0.25000000 1
Al Al11 1 0.38185000 0.02187300 0.75000000 1
Ru Ru12 1 0.46356800 0.46356800 0.25000000 1
Ru Ru13 1 0.53643200 0.53643200 0.75000000 1
|
# generated using pymatgen
data_Al6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55985601
_cell_length_b 7.50188401
_cell_length_c 9.03906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al6Ru
_chemical_formula_sum 'Al24 Ru4'
_cell_volume 444.82380067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.18082000 0.00000000 1.0
Al Al1 1 0.50000000 0.81918000 0.50000000 1.0
Al Al2 1 0.50000000 0.81918000 0.00000000 1.0
Al Al3 1 0.50000000 0.18082000 0.50000000 1.0
Al Al4 1 0.14054500 0.00000000 0.09956300 1.0
Al Al5 1 0.85945500 0.00000000 0.59956300 1.0
Al Al6 1 0.14054500 0.00000000 0.40043700 1.0
Al Al7 1 0.85945500 0.00000000 0.90043700 1.0
Al Al8 1 0.79813850 0.17998850 0.25000000 1.0
Al Al9 1 0.20186150 0.82001150 0.75000000 1.0
Al Al10 1 0.79813850 0.82001150 0.25000000 1.0
Al Al11 1 0.20186150 0.17998850 0.75000000 1.0
Al Al12 1 0.00000000 0.68082000 0.00000000 1.0
Al Al13 1 0.00000000 0.31918000 0.50000000 1.0
Al Al14 1 0.00000000 0.31918000 0.00000000 1.0
Al Al15 1 0.00000000 0.68082000 0.50000000 1.0
Al Al16 1 0.64054500 0.50000000 0.09956300 1.0
Al Al17 1 0.35945500 0.50000000 0.59956300 1.0
Al Al18 1 0.64054500 0.50000000 0.40043700 1.0
Al Al19 1 0.35945500 0.50000000 0.90043700 1.0
Al Al20 1 0.29813850 0.67998850 0.25000000 1.0
Al Al21 1 0.70186150 0.32001150 0.75000000 1.0
Al Al22 1 0.29813850 0.32001150 0.25000000 1.0
Al Al23 1 0.70186150 0.67998850 0.75000000 1.0
Ru Ru24 1 0.46356800 0.00000000 0.25000000 1.0
Ru Ru25 1 0.53643200 0.00000000 0.75000000 1.0
Ru Ru26 1 0.96356800 0.50000000 0.25000000 1.0
Ru Ru27 1 0.03643200 0.50000000 0.75000000 1.0
|
[
[
1.1378946554984464,
3.3620217704291466,
3.051035743362051e-16
],
[
3.1802001940630333,
1.5761730100255211,
4.519531
],
[
3.1802001940630333,
1.5761730100255211,
3.0510357433620507e-16
],
[
1.1378946554984464,
3.3620217704291466,
4.519531
],
[
0.606886640631618,
0.6940385854190012,
8.139105870094
],
[
3.711208208929861,
4.244156195035666,
3.619574870094001
],
[
0.606886640631618,
0.6940385854190012,
5.419487129906001
],
[
3.711208208929861,
4.244156195035666,
0.899956129905999
],
[
2.4299807434655207,
4.8301816460217815,
6.7792965
],
[
1.8881141060959585,
0.10801313443288493,
2.259765499999999
],
[
4.462894748707928,
3.0525451035380526,
6.7792965
],
[
-0.14479989914644945,
1.8856496769166151,
2.259765499999999
],
[
2.0017305932215157,
2.2891890779858093,
6.7792965
],
[
2.316364256339963,
2.649005702468858,
2.2597655000000003
]
] |
[
[
4.9827195,
0,
3.05103574336205e-16
],
[
-0.6646246504385214,
4.938194780454667,
3.05103574336205e-16
],
[
0,
0,
9.039062
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
44,
44
] |
[
1,
1,
1
] | -0.329378
| 0
| 0
| 63
| 63
|
[
"Al",
"Ru"
] |
mp-640597
|
mp-640597
|
Ce3(AgGe)4
|
# generated using pymatgen
data_Ce3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51197640
_cell_length_b 8.51197640
_cell_length_c 8.51197640
_cell_angle_alpha 149.62612976
_cell_angle_beta 129.63991973
_cell_angle_gamma 59.95334451
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(AgGe)4
_chemical_formula_sum 'Ce3 Ag4 Ge4'
_cell_volume 238.17538656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12734200 0.12734200 0.00000000 1
Ce Ce1 1 0.87265800 0.87265800 0.00000000 1
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1
Ag Ag3 1 0.14023200 0.33306900 0.80716300 1
Ag Ag4 1 0.85976800 0.66693100 0.19283700 1
Ag Ag5 1 0.47409400 0.66693100 0.80716300 1
Ag Ag6 1 0.52590600 0.33306900 0.19283700 1
Ge Ge7 1 0.18061300 0.50000000 0.68061300 1
Ge Ge8 1 0.28186000 0.78186000 0.50000000 1
Ge Ge9 1 0.81938700 0.50000000 0.31938700 1
Ge Ge10 1 0.71814000 0.21814000 0.50000000 1
|
# generated using pymatgen
data_Ce3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45975000
_cell_length_b 7.24308000
_cell_length_c 14.74663999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(AgGe)4
_chemical_formula_sum 'Ce6 Ag8 Ge8'
_cell_volume 476.35077243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.37265800 1.0
Ce Ce1 1 0.00000000 0.00000000 0.12734200 1.0
Ce Ce2 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.87265800 1.0
Ce Ce4 1 0.50000000 0.50000000 0.62734200 1.0
Ce Ce5 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.30716300 0.16693100 1.0
Ag Ag7 1 0.00000000 0.19283700 0.33306900 1.0
Ag Ag8 1 0.00000000 0.80716300 0.33306900 1.0
Ag Ag9 1 0.50000000 0.69283700 0.16693100 1.0
Ag Ag10 1 0.00000000 0.80716300 0.66693100 1.0
Ag Ag11 1 0.50000000 0.69283700 0.83306900 1.0
Ag Ag12 1 0.50000000 0.30716300 0.83306900 1.0
Ag Ag13 1 0.00000000 0.19283700 0.66693100 1.0
Ge Ge14 1 0.50000000 0.18061300 0.00000000 1.0
Ge Ge15 1 0.00000000 0.50000000 0.21814000 1.0
Ge Ge16 1 0.50000000 0.81938700 0.00000000 1.0
Ge Ge17 1 0.50000000 0.00000000 0.28186000 1.0
Ge Ge18 1 0.00000000 0.68061300 0.50000000 1.0
Ge Ge19 1 0.50000000 0.00000000 0.71814000 1.0
Ge Ge20 1 0.00000000 0.31938700 0.50000000 1.0
Ge Ge21 1 0.00000000 0.50000000 0.78186000 1.0
|
[
[
3.0259259862986703,
5.673334591847881,
2.635327058150731
],
[
0.4415561043928375,
0.8278773283406466,
1.6266623545166954
],
[
3.885740458847194,
3.2506059600942643,
5.8028245066960205
],
[
2.1512599203469023,
5.58953397019665,
-0.5868826406462844
],
[
1.316222170344606,
0.9116779499918771,
4.84887205331371
],
[
0.9935994145844537,
3.419026356098668,
3.6603519852049424
],
[
2.473882676107054,
3.0821855640898606,
0.6016374274624832
],
[
1.4665684744854737,
5.327008531647517,
-3.1092388900193075
],
[
0.33813817510775984,
4.66878032836419,
1.2456778083466786
],
[
2.0009136162060335,
1.1742033885410095,
7.371228302686733
],
[
3.129343915583749,
1.8324315918243386,
3.0163116043207476
]
] |
[
[
4.30399882700288,
0,
-1.168316799275386
],
[
-0.8365167363113719,
6.501211920188529,
-3.0816701880571875
],
[
0,
0,
8.5119764
]
] |
[
58,
58,
58,
47,
47,
47,
47,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.736159
| 0
| 0
| 71
| 71
|
[
"Ag",
"Ce",
"Ge"
] |
mp-980661
|
mp-980661
|
YTlAg2
|
# generated using pymatgen
data_YTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01212843
_cell_length_b 5.01212843
_cell_length_c 5.01212843
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlAg2
_chemical_formula_sum 'Y1 Tl1 Ag2'
_cell_volume 89.03311618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08822000
_cell_length_b 7.08822000
_cell_length_c 7.08822000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlAg2
_chemical_formula_sum 'Y4 Tl4 Ag8'
_cell_volume 356.13246504
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8937536982734766,
2.0461928631328252,
5.012128430000001
],
[
1.446876849136738,
1.0230964315664128,
2.5060642150000003
],
[
4.340630547410215,
3.0692892946992387,
7.518192645
]
] |
[
[
4.340630547410214,
0,
2.5060642150000003
],
[
1.446876849136738,
4.092385726265651,
2.5060642150000003
],
[
0,
0,
5.01212843
]
] |
[
39,
81,
47,
47
] |
[
1,
1,
1
] | -0.246257
| 0
| 0.018739
| 225
| 225
|
[
"Ag",
"Tl",
"Y"
] |
mp-752613
|
mp-752613
|
CoSnO3
|
# generated using pymatgen
data_CoSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39492200
_cell_length_b 5.42276600
_cell_length_c 7.81053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSnO3
_chemical_formula_sum 'Co4 Sn4 O12'
_cell_volume 228.50017619
_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 0.02742200 0.01348700 0.75000000 1
Co Co1 1 0.52742200 0.48651300 0.75000000 1
Co Co2 1 0.47257800 0.51348700 0.25000000 1
Co Co3 1 0.97257800 0.98651300 0.25000000 1
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.00000000 0.50000000 1
Sn Sn6 1 0.00000000 0.50000000 0.00000000 1
Sn Sn7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.59391900 0.87506800 0.25000000 1
O O9 1 0.83182700 0.83477800 0.56675500 1
O O10 1 0.83182700 0.83477800 0.93324500 1
O O11 1 0.33182700 0.66522200 0.56675500 1
O O12 1 0.33182700 0.66522200 0.93324500 1
O O13 1 0.09391900 0.62493200 0.25000000 1
O O14 1 0.90608100 0.37506800 0.75000000 1
O O15 1 0.66817300 0.33477800 0.06675500 1
O O16 1 0.66817300 0.33477800 0.43324500 1
O O17 1 0.16817300 0.16522200 0.06675500 1
O O18 1 0.16817300 0.16522200 0.43324500 1
O O19 1 0.40608100 0.12493200 0.75000000 1
|
# generated using pymatgen
data_CoSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39492200
_cell_length_b 5.42276600
_cell_length_c 7.81053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSnO3
_chemical_formula_sum 'Co4 Sn4 O12'
_cell_volume 228.50017619
_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 0.02742200 0.01348700 0.25000000 1.0
Co Co1 1 0.52742200 0.48651300 0.25000000 1.0
Co Co2 1 0.47257800 0.51348700 0.75000000 1.0
Co Co3 1 0.97257800 0.98651300 0.75000000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.59391900 0.87506800 0.75000000 1.0
O O9 1 0.83182700 0.83477800 0.43324500 1.0
O O10 1 0.83182700 0.83477800 0.06675500 1.0
O O11 1 0.33182700 0.66522200 0.43324500 1.0
O O12 1 0.33182700 0.66522200 0.06675500 1.0
O O13 1 0.09391900 0.62493200 0.75000000 1.0
O O14 1 0.90608100 0.37506800 0.25000000 1.0
O O15 1 0.66817300 0.33477800 0.93324500 1.0
O O16 1 0.66817300 0.33477800 0.56675500 1.0
O O17 1 0.16817300 0.16522200 0.93324500 1.0
O O18 1 0.16817300 0.16522200 0.56675500 1.0
O O19 1 0.40608100 0.12493200 0.25000000 1.0
|
[
[
0.147939551084,
0.073136845042,
5.8578975
],
[
2.845400551084,
2.638246154958,
5.8578975
],
[
2.5495214489160003,
2.7845198450420003,
1.9526325000000002
],
[
5.246982448916,
5.349629154958,
1.9526325000000007
],
[
2.697461,
0,
1.6517184897374094e-16
],
[
2.697461,
0,
3.905265
],
[
-1.6602432561062742e-16,
2.711383,
1.6602432561062742e-16
],
[
-1.6602432561062742e-16,
2.711383,
3.905265
],
[
3.2041466793179993,
4.745288998088,
1.9526325000000004
],
[
4.487641782494,
4.526805755948001,
4.426656930150001
],
[
4.487641782494,
4.526805755948001,
7.289138069850001
],
[
1.7901807824939997,
3.607343244052,
4.42665693015
],
[
1.7901807824939997,
3.607343244052,
7.28913806985
],
[
0.5066856793179998,
3.3888600019120005,
1.9526325000000002
],
[
4.888236320682,
2.033905998088,
5.8578975
],
[
3.604741217506,
1.815422755948,
0.5213919301500003
],
[
3.604741217506,
1.815422755948,
3.3838730698500004
],
[
0.907280217506,
0.895960244052,
0.5213919301500001
],
[
0.907280217506,
0.895960244052,
3.38387306985
],
[
2.1907753206820004,
0.677477001912,
5.8578975
]
] |
[
[
5.394922,
0,
3.303436979474819e-16
],
[
-3.3204865122125483e-16,
5.422766,
3.3204865122125483e-16
],
[
0,
0,
7.81053
]
] |
[
27,
27,
27,
27,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.70759
| 1.0642
| 0.076266
| 62
| 62
|
[
"Co",
"O",
"Sn"
] |
mp-1227056
|
mp-1227056
|
Ce2CoGe4Ru3
|
# generated using pymatgen
data_Ce2CoGe4Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20685600
_cell_length_b 4.20685600
_cell_length_c 10.06844500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CoGe4Ru3
_chemical_formula_sum 'Ce2 Co1 Ge4 Ru3'
_cell_volume 178.18768884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.74965200 1
Ce Ce1 1 0.00000000 0.50000000 0.25034800 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.50000000 0.88090500 1
Ge Ge4 1 0.50000000 0.00000000 0.37782100 1
Ge Ge5 1 0.50000000 0.00000000 0.11909500 1
Ge Ge6 1 0.00000000 0.50000000 0.62217900 1
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
Ru Ru9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce2CoGe4Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20685600
_cell_length_b 4.20685600
_cell_length_c 10.06844500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CoGe4Ru3
_chemical_formula_sum 'Ce2 Co1 Ge4 Ru3'
_cell_volume 178.18768884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.74965200 1.0
Ce Ce1 1 0.00000000 0.50000000 0.25034800 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.50000000 0.88090500 1.0
Ge Ge4 1 0.50000000 0.00000000 0.37782100 1.0
Ge Ge5 1 0.50000000 0.00000000 0.11909500 1.0
Ge Ge6 1 0.00000000 0.50000000 0.62217900 1.0
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.103428,
0,
7.547829931140001
],
[
-1.2879781837184596e-16,
2.103428,
2.52061506886
],
[
2.103428,
2.103428,
2.575956367436919e-16
],
[
-1.2879781837184596e-16,
2.103428,
8.869343542725002
],
[
2.103428,
0,
3.8040699583450004
],
[
2.103428,
0,
1.1991014572750003
],
[
-1.2879781837184596e-16,
2.103428,
6.264375041655001
],
[
0,
0,
5.0342225
],
[
0,
0,
0
],
[
2.103428,
2.103428,
5.0342225
]
] |
[
[
4.206856,
0,
2.575956367436919e-16
],
[
-2.575956367436919e-16,
4.206856,
2.575956367436919e-16
],
[
0,
0,
10.068445
]
] |
[
58,
58,
27,
32,
32,
32,
32,
44,
44,
44
] |
[
1,
1,
1
] | -0.621585
| 0
| 0.010793
| 115
| 115
|
[
"Ce",
"Co",
"Ge",
"Ru"
] |
mp-1205810
|
mp-1205810
|
EuBr3
|
# generated using pymatgen
data_EuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05673141
_cell_length_b 7.05673141
_cell_length_c 9.10129200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.55473419
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBr3
_chemical_formula_sum 'Eu2 Br6'
_cell_volume 256.35038940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25551800 0.74448200 0.25000000 1
Eu Eu1 1 0.74448200 0.25551800 0.75000000 1
Br Br2 1 0.64527800 0.35472200 0.06561100 1
Br Br3 1 0.35472200 0.64527800 0.93438900 1
Br Br4 1 0.35472200 0.64527800 0.56561100 1
Br Br5 1 0.64527800 0.35472200 0.43438900 1
Br Br6 1 0.90900200 0.09099800 0.25000000 1
Br Br7 1 0.09099800 0.90900200 0.75000000 1
|
# generated using pymatgen
data_EuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17879000
_cell_length_b 13.48063600
_cell_length_c 9.10129200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBr3
_chemical_formula_sum 'Eu4 Br12'
_cell_volume 512.70077863
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.24448200 0.75000000 1.0
Eu Eu1 1 0.00000000 0.25551800 0.25000000 1.0
Eu Eu2 1 0.00000000 0.74448200 0.75000000 1.0
Eu Eu3 1 0.50000000 0.75551800 0.25000000 1.0
Br Br4 1 0.00000000 0.35472200 0.93438900 1.0
Br Br5 1 0.50000000 0.14527800 0.06561100 1.0
Br Br6 1 0.50000000 0.14527800 0.43438900 1.0
Br Br7 1 0.00000000 0.35472200 0.56561100 1.0
Br Br8 1 0.00000000 0.09099800 0.75000000 1.0
Br Br9 1 0.50000000 0.40900200 0.25000000 1.0
Br Br10 1 0.50000000 0.85472200 0.93438900 1.0
Br Br11 1 0.00000000 0.64527800 0.06561100 1.0
Br Br12 1 0.00000000 0.64527800 0.43438900 1.0
Br Br13 1 0.50000000 0.85472200 0.56561100 1.0
Br Br14 1 0.50000000 0.59099800 0.75000000 1.0
Br Br15 1 0.00000000 0.90900200 0.25000000 1.0
|
[
[
2.089394999612167,
3.2957728500932455,
6.8259690000000015
],
[
-8.110396227070406e-16,
3.4445451489685386,
2.2753230000000007
],
[
-1.1255012911845366e-15,
4.781878162526388,
8.504147130588002
],
[
2.089394999612167,
1.9584398365353954,
0.5971448694119997
],
[
2.089394999612167,
1.9584398365353954,
3.9535011305880015
],
[
-1.1255012911845366e-15,
4.781878162526388,
5.147790869412001
],
[
-1.9306023886056002e-16,
1.226710914557248,
6.825969000000001
],
[
2.089394999612166,
5.513607084504535,
2.2753230000000015
]
] |
[
[
4.1787899992243345,
0,
1.1837548642853919e-15
],
[
-2.0893949996121695,
6.740317999061784,
4.3210017668495446e-16
],
[
0,
0,
9.101292
]
] |
[
63,
63,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.956567
| 0
| 0
| 63
| 63
|
[
"Br",
"Eu"
] |
mp-1227722
|
mp-1227722
|
BaSr4Cl10
|
# generated using pymatgen
data_BaSr4Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.76512313
_cell_length_b 20.76512313
_cell_length_c 20.76512304
_cell_angle_alpha 13.96695576
_cell_angle_beta 13.96695576
_cell_angle_gamma 13.96695294
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr4Cl10
_chemical_formula_sum 'Ba1 Sr4 Cl10'
_cell_volume 453.96040971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.59849700 0.59849700 0.59849700 1
Sr Sr2 1 0.19995000 0.19995000 0.19995000 1
Sr Sr3 1 0.80005000 0.80005000 0.80005000 1
Sr Sr4 1 0.40150300 0.40150300 0.40150300 1
Cl Cl5 1 0.05221600 0.05221600 0.05221600 1
Cl Cl6 1 0.85003500 0.85003500 0.85003500 1
Cl Cl7 1 0.45047800 0.45047800 0.45047800 1
Cl Cl8 1 0.64789800 0.64789800 0.64789800 1
Cl Cl9 1 0.24934200 0.24934200 0.24934200 1
Cl Cl10 1 0.35210200 0.35210200 0.35210200 1
Cl Cl11 1 0.14996500 0.14996500 0.14996500 1
Cl Cl12 1 0.75065800 0.75065800 0.75065800 1
Cl Cl13 1 0.94778400 0.94778400 0.94778400 1
Cl Cl14 1 0.54952200 0.54952200 0.54952200 1
|
# generated using pymatgen
data_BaSr4Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04937650
_cell_length_b 5.04937650
_cell_length_c 61.67839510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr4Cl10
_chemical_formula_sum 'Ba3 Sr12 Cl30'
_cell_volume 1361.88113957
_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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Sr Sr3 1 0.66666667 0.33333333 0.93183033 1.0
Sr Sr4 1 0.33333333 0.66666667 0.86661667 1.0
Sr Sr5 1 0.00000000 0.00000000 0.80005000 1.0
Sr Sr6 1 0.66666667 0.33333333 0.73483633 1.0
Sr Sr7 1 0.33333333 0.66666667 0.26516367 1.0
Sr Sr8 1 0.00000000 0.00000000 0.19995000 1.0
Sr Sr9 1 0.66666667 0.33333333 0.13338333 1.0
Sr Sr10 1 0.33333333 0.66666667 0.06816967 1.0
Sr Sr11 1 0.00000000 0.00000000 0.59849700 1.0
Sr Sr12 1 0.66666667 0.33333333 0.53328333 1.0
Sr Sr13 1 0.33333333 0.66666667 0.46671667 1.0
Sr Sr14 1 0.00000000 0.00000000 0.40150300 1.0
Cl Cl15 1 0.33333333 0.66666667 0.71888267 1.0
Cl Cl16 1 0.00000000 0.00000000 0.85003500 1.0
Cl Cl17 1 0.66666667 0.33333333 0.78381133 1.0
Cl Cl18 1 0.66666667 0.33333333 0.98123133 1.0
Cl Cl19 1 0.33333333 0.66666667 0.91600867 1.0
Cl Cl20 1 0.66666667 0.33333333 0.68543533 1.0
Cl Cl21 1 0.33333333 0.66666667 0.81663167 1.0
Cl Cl22 1 0.00000000 0.00000000 0.75065800 1.0
Cl Cl23 1 0.00000000 0.00000000 0.94778400 1.0
Cl Cl24 1 0.66666667 0.33333333 0.88285533 1.0
Cl Cl25 1 0.00000000 0.00000000 0.05221600 1.0
Cl Cl26 1 0.66666667 0.33333333 0.18336833 1.0
Cl Cl27 1 0.33333333 0.66666667 0.11714467 1.0
Cl Cl28 1 0.33333333 0.66666667 0.31456467 1.0
Cl Cl29 1 0.00000000 0.00000000 0.24934200 1.0
Cl Cl30 1 0.33333333 0.66666667 0.01876867 1.0
Cl Cl31 1 0.00000000 0.00000000 0.14996500 1.0
Cl Cl32 1 0.66666667 0.33333333 0.08399133 1.0
Cl Cl33 1 0.66666667 0.33333333 0.28111733 1.0
Cl Cl34 1 0.33333333 0.66666667 0.21618867 1.0
Cl Cl35 1 0.66666667 0.33333333 0.38554933 1.0
Cl Cl36 1 0.33333333 0.66666667 0.51670167 1.0
Cl Cl37 1 0.00000000 0.00000000 0.45047800 1.0
Cl Cl38 1 0.00000000 0.00000000 0.64789800 1.0
Cl Cl39 1 0.66666667 0.33333333 0.58267533 1.0
Cl Cl40 1 0.00000000 0.00000000 0.35210200 1.0
Cl Cl41 1 0.66666667 0.33333333 0.48329833 1.0
Cl Cl42 1 0.33333333 0.66666667 0.41732467 1.0
Cl Cl43 1 0.33333333 0.66666667 0.61445067 1.0
Cl Cl44 1 0.00000000 0.00000000 0.54952200 1.0
|
[
[
0,
0,
0
],
[
4.4769230010175685,
2.6106075002530207,
4.981511827531457
],
[
1.49568127167465,
0.8721697346446038,
8.554670165915278
],
[
5.984595155805469,
3.4897694233679175,
13.438290740847792
],
[
3.00335342646255,
1.7513316577595015,
17.011449079231614
],
[
0.3905901139373019,
0.22776301507478186,
17.57642082808098
],
[
6.358496773033063,
3.707800952181173,
10.385830191154747
],
[
3.3696999644983894,
1.9649576280231646,
14.020666736104332
],
[
4.846456136811515,
2.8260916565979968,
1.9647147160903022
],
[
1.865147084980748,
1.0876146335371584,
5.538422662255398
],
[
2.6338202906686052,
1.5358475014145252,
20.02824619067277
],
[
1.121779654447056,
0.6541382058313479,
11.607130715608324
],
[
5.615129342499372,
3.274324524475363,
16.454538244507667
],
[
7.089686313542818,
4.13417614293774,
4.4165400786820905
],
[
4.110576462981729,
2.3969815299893567,
7.972294170658739
]
] |
[
[
5.0119169643424915,
0,
0.613918933381534
],
[
2.4683594631376278,
4.361939158012522,
0.6139189333815341
],
[
0,
0,
20.76512304
]
] |
[
56,
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.904295
| 5.3429
| 0.005034
| 166
| 166
|
[
"Ba",
"Cl",
"Sr"
] |
mp-10132
|
mp-10132
|
UB2Os3
|
# generated using pymatgen
data_UB2Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57179834
_cell_length_b 5.57179834
_cell_length_c 2.96011200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000398
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2Os3
_chemical_formula_sum 'U1 B2 Os3'
_cell_volume 79.58469135
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.33333300 0.66666700 0.00000000 1
B B2 1 0.66666700 0.33333300 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
Os Os4 1 0.00000000 0.50000000 0.50000000 1
Os Os5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UB2Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57179834
_cell_length_b 5.57179834
_cell_length_c 2.96011200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2Os3
_chemical_formula_sum 'U1 B2 Os3'
_cell_volume 79.58469468
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.33333333 0.66666667 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.00000000 1.0
Os Os3 1 0.50000000 0.50000000 0.50000000 1.0
Os Os4 1 0.00000000 0.50000000 0.50000000 1.0
Os Os5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.9601120000000014,
3.216879142455977,
2.2345763192466545e-7
],
[
6.158021396518961e-16,
1.6084395712279884,
2.7858992817288164
],
[
1.480056000000001,
2.4126593568419823,
4.1788489225932235
],
[
1.4800560000000018,
4.825318713683965,
3.3518644793062435e-7
],
[
1.480056000000001,
2.4126593568419823,
1.392949752593224
]
] |
[
[
2.960112,
0,
1.8125458429588351e-16
],
[
1.847406418955688e-15,
4.825318713683965,
-2.785898834813552
],
[
0,
0,
5.57179834
]
] |
[
92,
5,
5,
76,
76,
76
] |
[
1,
1,
1
] | -0.325225
| 0
| 0
| 191
| 191
|
[
"U",
"B",
"Os"
] |
mp-1207272
|
mp-1207272
|
Pr2Ge2Ru
|
# generated using pymatgen
data_Pr2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08578886
_cell_length_b 6.08578886
_cell_length_c 10.64969543
_cell_angle_alpha 62.60271291
_cell_angle_beta 62.60271291
_cell_angle_gamma 42.52898519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge2Ru
_chemical_formula_sum 'Pr4 Ge4 Ru2'
_cell_volume 231.85051725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00054200 0.00054200 0.32660400 1
Pr Pr1 1 0.99945800 0.99945800 0.67339600 1
Pr Pr2 1 0.81595000 0.81595000 0.10798200 1
Pr Pr3 1 0.18405000 0.18405000 0.89201800 1
Ge Ge4 1 0.65560800 0.65560800 0.43158600 1
Ge Ge5 1 0.34439200 0.34439200 0.56841400 1
Ge Ge6 1 0.50165000 0.50165000 0.12795400 1
Ge Ge7 1 0.49835000 0.49835000 0.87204600 1
Ru Ru8 1 0.72837700 0.72837700 0.62017800 1
Ru Ru9 1 0.27162300 0.27162300 0.37982200 1
|
# generated using pymatgen
data_Pr2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34289001
_cell_length_b 4.41431200
_cell_length_c 10.64969543
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.58906448
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge2Ru
_chemical_formula_sum 'Pr8 Ge8 Ru4'
_cell_volume 463.70103512
_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 0.50054200 0.50000000 0.67339600 1.0
Pr Pr1 1 0.49945800 0.50000000 0.32660400 1.0
Pr Pr2 1 0.81595000 0.00000000 0.89201800 1.0
Pr Pr3 1 0.18405000 0.00000000 0.10798200 1.0
Pr Pr4 1 0.00054200 0.00000000 0.67339600 1.0
Pr Pr5 1 0.99945800 0.00000000 0.32660400 1.0
Pr Pr6 1 0.31595000 0.50000000 0.89201800 1.0
Pr Pr7 1 0.68405000 0.50000000 0.10798200 1.0
Ge Ge8 1 0.65560800 0.00000000 0.56841400 1.0
Ge Ge9 1 0.34439200 0.00000000 0.43158600 1.0
Ge Ge10 1 0.50165000 0.00000000 0.87204600 1.0
Ge Ge11 1 0.49835000 0.00000000 0.12795400 1.0
Ge Ge12 1 0.15560800 0.50000000 0.56841400 1.0
Ge Ge13 1 0.84439200 0.50000000 0.43158600 1.0
Ge Ge14 1 0.00165000 0.50000000 0.87204600 1.0
Ge Ge15 1 0.99835000 0.50000000 0.12795400 1.0
Ru Ru16 1 0.22837700 0.50000000 0.37982200 1.0
Ru Ru17 1 0.77162300 0.50000000 0.62017800 1.0
Ru Ru18 1 0.72837700 0.00000000 0.37982200 1.0
Ru Ru19 1 0.27162300 0.00000000 0.62017800 1.0
|
[
[
1.4065366854540748,
3.809196656445962,
3.621737247936724
],
[
4.976360857126482,
1.8566201911574787,
7.686856976152725
],
[
4.0471993656966765,
1.4737809467649112,
2.0601430273573755
],
[
2.33569817688388,
4.192035900838527,
9.248451196732072
],
[
3.352548693260286,
1.4572367615699102,
4.977677140786676
],
[
3.0303488493202706,
4.208580086033529,
6.330917083302773
],
[
3.9687072760945044,
4.922155723088095,
2.389809949359319
],
[
2.414190266486052,
0.7436611245153414,
8.918784274730129
],
[
5.0557926992005,
5.229934225883608,
7.353243092024943
],
[
1.3271048433800565,
0.4358826217198282,
3.9553511320645054
]
] |
[
[
4.294270252010873,
0,
1.0224448463009308
],
[
2.088627290569683,
5.665816847603437,
0.7569554405648345
],
[
0,
0,
9.529193937223683
]
] |
[
59,
59,
59,
59,
32,
32,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.712042
| 0
| 0.016332
| 12
| 12
|
[
"Ge",
"Pr",
"Ru"
] |
mp-754588
|
mp-754588
|
ZrBiO4
|
# generated using pymatgen
data_ZrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59814550
_cell_length_b 6.59814550
_cell_length_c 6.59814550
_cell_angle_alpha 132.39139335
_cell_angle_beta 132.39139335
_cell_angle_gamma 69.61156168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBiO4
_chemical_formula_sum 'Zr2 Bi2 O8'
_cell_volume 153.69146663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.25000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 0.25000000 0.75000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.61590300 0.58682200 0.49419800 1
O O5 1 0.09262500 0.12170500 0.50580200 1
O O6 1 0.87829500 0.38409700 0.97092000 1
O O7 1 0.41317800 0.90737500 0.02908000 1
O O8 1 0.33682200 0.34262500 0.47092000 1
O O9 1 0.87170500 0.86590300 0.52908000 1
O O10 1 0.65737500 0.12829500 0.99419800 1
O O11 1 0.13409700 0.66317800 0.00580200 1
|
# generated using pymatgen
data_ZrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32620800
_cell_length_b 5.32620800
_cell_length_c 10.83536399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBiO4
_chemical_formula_sum 'Zr4 Bi4 O16'
_cell_volume 307.38293277
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.25000000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.26163950 0.26744150 0.60426350 1.0
O O9 1 0.73836050 0.73255850 0.60426350 1.0
O O10 1 0.73255850 0.26163950 0.39573650 1.0
O O11 1 0.26744150 0.73836050 0.39573650 1.0
O O12 1 0.23255850 0.26163950 0.35426350 1.0
O O13 1 0.76744150 0.73836050 0.35426350 1.0
O O14 1 0.26163950 0.76744150 0.64573650 1.0
O O15 1 0.73836050 0.23255850 0.64573650 1.0
O O16 1 0.76163950 0.76744150 0.10426350 1.0
O O17 1 0.23836050 0.23255850 0.10426350 1.0
O O18 1 0.23255850 0.76163950 0.89573650 1.0
O O19 1 0.76744150 0.23836050 0.89573650 1.0
O O20 1 0.73255850 0.76163950 0.85426350 1.0
O O21 1 0.26744150 0.23836050 0.85426350 1.0
O O22 1 0.76163950 0.26744150 0.14573650 1.0
O O23 1 0.23836050 0.73255850 0.14573650 1.0
|
[
[
3.417743603452262,
1.194984273816575,
1.1493405538702932
],
[
0,
0,
0
],
[
0.5070227040484767,
3.5849528214497255,
1.149340554064084
],
[
1.962383153750369,
2.3899685476331505,
-2.1497321960328106
],
[
2.8859419603150536,
0.5817422441793847,
3.0893045709313585
],
[
-0.10513513799417085,
2.804977026055457,
3.21433959378967
],
[
3.41952496240276,
4.33719542181726,
-1.9155376253082748
],
[
1.6492047550441413,
1.8359642784175958,
0.20925137699160837
],
[
0.8202011027547045,
4.138957090665281,
-1.2096430189603355
],
[
3.92298494855024,
1.6377259472656165,
-1.2345862128870553
],
[
2.574540995793017,
3.169944343027419,
2.3834142642416034
],
[
0.5318016431372075,
0.6132420296371903,
4.658181482938935
]
] |
[
[
4.8731040531541545,
0,
-2.149732196226602
],
[
-0.9483377456534156,
4.779937095266301,
-2.1497321958390203
],
[
0,
0,
6.5981455
]
] |
[
40,
40,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.558127
| 0
| 0.078563
| 88
| 88
|
[
"Zr",
"Bi",
"O"
] |
mp-1018896
|
mp-1018896
|
PrPbAu
|
# generated using pymatgen
data_PrPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90744522
_cell_length_b 4.90744522
_cell_length_c 7.79382400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998945
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPbAu
_chemical_formula_sum 'Pr2 Pb2 Au2'
_cell_volume 162.55195332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.33333300 0.66666700 0.75000000 1
Pb Pb3 1 0.66666700 0.33333300 0.25000000 1
Au Au4 1 0.33333300 0.66666700 0.25000000 1
Au Au5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_PrPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90744522
_cell_length_b 4.90744522
_cell_length_c 7.79382400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPbAu
_chemical_formula_sum 'Pr2 Pb2 Au2'
_cell_volume 162.55193621
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb3 1 0.66666667 0.33333333 0.25000000 1.0
Au Au4 1 0.33333333 0.66666667 0.25000000 1.0
Au Au5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.896912
],
[
0,
0,
0
],
[
2.4537230012784335,
1.4166573340985933,
1.948456000000001
],
[
1.3254172576180235e-15,
2.833314668197186,
5.845368000000001
],
[
2.4537230012784335,
1.4166573340985933,
5.845368000000001
],
[
1.3254172576180235e-15,
2.833314668197186,
1.9484560000000006
]
] |
[
[
4.907446002556867,
0,
1.3901663107796509e-15
],
[
-2.453723001278433,
4.24997200229578,
3.0049435403319893e-16
],
[
0,
0,
7.793824
]
] |
[
59,
59,
82,
82,
79,
79
] |
[
1,
1,
1
] | -0.580147
| 0
| 0.036066
| 194
| 194
|
[
"Au",
"Pb",
"Pr"
] |
mp-1207980
|
mp-1207980
|
TmZrF7
|
# generated using pymatgen
data_TmZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66462700
_cell_length_b 6.05167027
_cell_length_c 8.22987802
_cell_angle_alpha 102.21995736
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrF7
_chemical_formula_sum 'Tm2 Zr2 F14'
_cell_volume 275.73166056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69750300 0.65395000 0.68257200 1
Tm Tm1 1 0.19750300 0.34605000 0.31742800 1
Zr Zr2 1 0.70727200 0.81163100 0.22334700 1
Zr Zr3 1 0.20727200 0.18836900 0.77665300 1
F F4 1 0.89096200 0.45542000 0.47840000 1
F F5 1 0.39096200 0.54458000 0.52160000 1
F F6 1 0.42906300 0.91976100 0.76639200 1
F F7 1 0.92906300 0.08023900 0.23360800 1
F F8 1 0.94154100 0.95458500 0.75948200 1
F F9 1 0.44154100 0.04541500 0.24051800 1
F F10 1 0.99161400 0.46034300 0.78622600 1
F F11 1 0.49161400 0.53965700 0.21377400 1
F F12 1 0.70251900 0.75424400 0.97247700 1
F F13 1 0.20251900 0.24575600 0.02752300 1
F F14 1 0.70950700 0.86024400 0.47653000 1
F F15 1 0.20950700 0.13975600 0.52347000 1
F F16 1 0.50637700 0.38134300 0.78001000 1
F F17 1 0.00637700 0.61865700 0.21999000 1
|
# generated using pymatgen
data_TmZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05167027
_cell_length_b 5.66462700
_cell_length_c 8.22987802
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.21995736
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrF7
_chemical_formula_sum 'Tm2 Zr2 F14'
_cell_volume 275.73166057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34605000 0.69750300 0.31742800 1.0
Tm Tm1 1 0.65395000 0.19750300 0.68257200 1.0
Zr Zr2 1 0.18836900 0.70727200 0.77665300 1.0
Zr Zr3 1 0.81163100 0.20727200 0.22334700 1.0
F F4 1 0.54458000 0.89096200 0.52160000 1.0
F F5 1 0.45542000 0.39096200 0.47840000 1.0
F F6 1 0.08023900 0.42906300 0.23360800 1.0
F F7 1 0.91976100 0.92906300 0.76639200 1.0
F F8 1 0.04541500 0.94154100 0.24051800 1.0
F F9 1 0.95458500 0.44154100 0.75948200 1.0
F F10 1 0.53965700 0.99161400 0.21377400 1.0
F F11 1 0.46034300 0.49161400 0.78622600 1.0
F F12 1 0.24575600 0.70251900 0.02752300 1.0
F F13 1 0.75424400 0.20251900 0.97247700 1.0
F F14 1 0.13975600 0.70950700 0.52347000 1.0
F F15 1 0.86024400 0.20950700 0.47653000 1.0
F F16 1 0.61865700 0.50637700 0.21999000 1.0
F F17 1 0.38134300 0.00637700 0.78001000 1.0
|
[
[
3.951094326381,
3.8678218641555047,
4.779821282248438
],
[
1.118780826381,
2.0467310285052562,
2.1691285052888327
],
[
4.006432067544,
4.800434478823146,
0.7984775038909837
],
[
1.1741185675440002,
1.114118413837615,
6.150472283646288
],
[
5.046967401174,
2.6936056783755635,
3.3538133091398246
],
[
2.214653901174,
3.220947214285197,
3.595136478397447
],
[
2.4304818545009996,
5.439975083106554,
5.129164843485688
],
[
5.262795354501,
0.4745778095542068,
1.8197849440515834
],
[
5.333478570207,
5.645943473040573,
5.027689341600206
],
[
2.501165070207,
0.2686094196201884,
1.9212604459370652
],
[
5.617123437978,
2.7227230222661327,
5.88087773083593
],
[
2.7848099379780002,
3.1918298703946286,
1.0680720567013415
],
[
3.9795080954129998,
4.461016031972023,
7.037234653489922
],
[
1.147194595413,
1.453536860688738,
-0.08828486595265009
],
[
4.019092508889,
5.087958638594063,
2.819872946463933
],
[
1.186779008889,
0.8265942540666973,
4.1290768410733385
],
[
2.868436826379,
2.2554733437459324,
5.9309141394281655
],
[
0.03612332637899978,
3.6590795489148285,
1.018035648109106
]
] |
[
[
5.664627,
0,
3.468583661956837e-16
],
[
-3.62161913419236e-16,
5.914552892660761,
-1.2809282324627278
],
[
0,
0,
8.22987802
]
] |
[
69,
69,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.240089
| 5.8705
| 0
| 4
| 4
|
[
"F",
"Tm",
"Zr"
] |
mp-1023955
|
mp-1023955
|
MoW(SeS)2
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25341608
_cell_length_b 3.25341608
_cell_length_c 22.99897500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo1 W1 Se2 S2'
_cell_volume 210.82316251
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.15042100 1
W W1 1 0.33333300 0.66666700 0.45144300 1
Se Se2 1 0.33333300 0.66666700 0.07655000 1
Se Se3 1 0.33333300 0.66666700 0.22431800 1
S S4 1 0.00000000 0.00000000 0.51883100 1
S S5 1 0.00000000 0.00000000 0.38404100 1
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25341608
_cell_length_b 3.25341608
_cell_length_c 22.99897500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo1 W1 Se2 S2'
_cell_volume 210.82316578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.15042100 1.0
W W1 1 0.33333333 0.66666667 0.45144300 1.0
Se Se2 1 0.33333333 0.66666667 0.07655000 1.0
Se Se3 1 0.33333333 0.66666667 0.22431800 1.0
S S4 1 0.00000000 0.00000000 0.51883100 1.0
S S5 1 0.00000000 0.00000000 0.38404100 1.0
|
[
[
0,
0,
19.539446181525
],
[
1.626707998938569,
0.9391803326892048,
12.616248729075004
],
[
1.626707998938569,
0.9391803326892048,
21.238403463750004
],
[
1.626707998938569,
0.9391803326892048,
17.83989092595
],
[
0,
0,
11.066393801775
],
[
0,
0,
14.166425642025002
]
] |
[
[
3.2534159978771373,
0,
9.21617744310157e-16
],
[
-1.626707998938568,
2.817540998067614,
1.9921427943332646e-16
],
[
0,
0,
22.998975
]
] |
[
42,
74,
34,
34,
16,
16
] |
[
1,
1,
1
] | -1.056559
| 1.0134
| 0.059418
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1215484
|
mp-1215484
|
Zr2CoMo3
|
# generated using pymatgen
data_Zr2CoMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35306217
_cell_length_b 5.35306217
_cell_length_c 5.35306227
_cell_angle_alpha 58.44259945
_cell_angle_beta 58.44259945
_cell_angle_gamma 58.44259887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CoMo3
_chemical_formula_sum 'Zr2 Co1 Mo3'
_cell_volume 104.60003065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12662800 0.12662800 0.12662800 1
Zr Zr1 1 0.87337200 0.87337200 0.87337200 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.50000000 0.00000000 0.50000000 1
Mo Mo4 1 0.00000000 0.50000000 0.50000000 1
Mo Mo5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Zr2CoMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22656005
_cell_length_b 5.22656005
_cell_length_c 13.26448960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CoMo3
_chemical_formula_sum 'Zr6 Co3 Mo9'
_cell_volume 313.80008983
_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
Zr Zr0 1 0.33333333 0.66666667 0.79329467 1.0
Zr Zr1 1 0.00000000 0.00000000 0.87337200 1.0
Zr Zr2 1 0.00000000 0.00000000 0.12662800 1.0
Zr Zr3 1 0.66666667 0.33333333 0.20670533 1.0
Zr Zr4 1 0.66666667 0.33333333 0.45996133 1.0
Zr Zr5 1 0.33333333 0.66666667 0.54003867 1.0
Co Co6 1 0.66666667 0.33333333 0.83333333 1.0
Co Co7 1 0.33333333 0.66666667 0.16666667 1.0
Co Co8 1 1.00000000 1.00000000 0.50000000 1.0
Mo Mo9 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo10 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.16666667 0.83333333 0.33333333 1.0
Mo Mo13 1 0.66666667 0.83333333 0.33333333 1.0
Mo Mo14 1 0.16666667 0.33333333 0.33333333 1.0
Mo Mo15 1 0.83333333 0.16666667 0.66666667 1.0
Mo Mo16 1 0.33333333 0.16666667 0.66666667 1.0
Mo Mo17 1 0.83333333 0.66666667 0.66666667 1.0
|
[
[
0.7760429248747153,
0.5424480000910971,
3.9657082720351604
],
[
5.352482558231038,
3.741343894996065,
6.490401581531195
],
[
3.0642627415528767,
2.1418959475435813,
5.228054926783178
],
[
0.7835470232444939,
2.1418959475435813,
1.2757618958915886
],
[
2.280715718308383,
1.5833150376862055e-17,
1.2757618958915886
],
[
3.0642627415528767,
2.1418959475435813,
2.5515237917831777
]
] |
[
[
4.561431436616766,
0,
2.5515237917831772
],
[
1.5670940464889878,
4.2837918950871625,
2.5515237917831772
],
[
0,
0,
5.35306227
]
] |
[
40,
40,
27,
42,
42,
42
] |
[
1,
1,
1
] | -0.125623
| 0
| 0.056163
| 166
| 166
|
[
"Co",
"Mo",
"Zr"
] |
mp-695771
|
mp-695771
|
Eu(Ni3S4)2
|
# generated using pymatgen
data_Eu(Ni3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22846646
_cell_length_b 6.22846646
_cell_length_c 6.22846614
_cell_angle_alpha 89.51854312
_cell_angle_beta 89.51854312
_cell_angle_gamma 89.51854756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Ni3S4)2
_chemical_formula_sum 'Eu1 Ni6 S8'
_cell_volume 241.60038594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.59289600 0.80744700 0.43124900 1
Ni Ni2 1 0.43124900 0.59289600 0.80744700 1
Ni Ni3 1 0.40710400 0.19255300 0.56875100 1
Ni Ni4 1 0.19255300 0.56875100 0.40710400 1
Ni Ni5 1 0.80744700 0.43124900 0.59289600 1
Ni Ni6 1 0.56875100 0.40710400 0.19255300 1
S S7 1 0.85269500 0.61674400 0.27072100 1
S S8 1 0.72927900 0.14730500 0.38325600 1
S S9 1 0.25552900 0.25552900 0.25552900 1
S S10 1 0.74447100 0.74447100 0.74447100 1
S S11 1 0.14730500 0.38325600 0.72927900 1
S S12 1 0.61674400 0.27072100 0.85269500 1
S S13 1 0.27072100 0.85269500 0.61674400 1
S S14 1 0.38325600 0.72927900 0.14730500 1
|
# generated using pymatgen
data_Eu(Ni3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77129571
_cell_length_b 8.77129571
_cell_length_c 10.87829295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Ni3S4)2
_chemical_formula_sum 'Eu3 Ni18 S24'
_cell_volume 724.80117340
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.31569867 0.84594833 0.27719733 1.0
Ni Ni4 1 0.15405167 0.46975033 0.27719733 1.0
Ni Ni5 1 0.35096800 0.48738500 0.05613600 1.0
Ni Ni6 1 0.13641700 0.64903200 0.05613600 1.0
Ni Ni7 1 0.53024967 0.68430133 0.27719733 1.0
Ni Ni8 1 0.51261500 0.86358300 0.05613600 1.0
Ni Ni9 1 0.98236533 0.17928167 0.61053067 1.0
Ni Ni10 1 0.82071833 0.80308367 0.61053067 1.0
Ni Ni11 1 0.01763467 0.82071833 0.38946933 1.0
Ni Ni12 1 0.80308367 0.98236533 0.38946933 1.0
Ni Ni13 1 0.19691633 0.01763467 0.61053067 1.0
Ni Ni14 1 0.17928167 0.19691633 0.38946933 1.0
Ni Ni15 1 0.64903200 0.51261500 0.94386400 1.0
Ni Ni16 1 0.48738500 0.13641700 0.94386400 1.0
Ni Ni17 1 0.68430133 0.15405167 0.72280267 1.0
Ni Ni18 1 0.46975033 0.31569867 0.72280267 1.0
Ni Ni19 1 0.86358300 0.35096800 0.94386400 1.0
Ni Ni20 1 0.84594833 0.53024967 0.72280267 1.0
S S21 1 0.60597500 0.97599900 0.24672000 1.0
S S22 1 0.64266567 0.70335733 0.08661333 1.0
S S23 1 0.33333333 0.66666667 0.92219567 1.0
S S24 1 0.33333333 0.66666667 0.41113767 1.0
S S25 1 0.06069167 0.35733433 0.08661333 1.0
S S26 1 0.37002400 0.39402500 0.24672000 1.0
S S27 1 0.02400100 0.62997600 0.24672000 1.0
S S28 1 0.29664267 0.93930833 0.08661333 1.0
S S29 1 0.27264167 0.30933233 0.58005333 1.0
S S30 1 0.30933233 0.03669067 0.41994667 1.0
S S31 1 0.00000000 0.00000000 0.25552900 1.0
S S32 1 0.00000000 0.00000000 0.74447100 1.0
S S33 1 0.72735833 0.69066767 0.41994667 1.0
S S34 1 0.03669067 0.72735833 0.58005333 1.0
S S35 1 0.69066767 0.96330933 0.58005333 1.0
S S36 1 0.96330933 0.27264167 0.41994667 1.0
S S37 1 0.93930833 0.64266567 0.91338667 1.0
S S38 1 0.97599900 0.37002400 0.75328000 1.0
S S39 1 0.66666667 0.33333333 0.58886233 1.0
S S40 1 0.66666667 0.33333333 0.07780433 1.0
S S41 1 0.39402500 0.02400100 0.75328000 1.0
S S42 1 0.70335733 0.06069167 0.91338667 1.0
S S43 1 0.35733433 0.29664267 0.91338667 1.0
S S44 1 0.62997600 0.60597500 0.75328000 1.0
|
[
[
0,
0,
0
],
[
1.2203957699225623,
2.535456058815571,
3.5738307355667316
],
[
2.5650615838276307,
3.5421984773114854,
1.250383394169564
],
[
5.059749594384101,
3.6925742695908577,
2.7593098765918236
],
[
2.727830633238036,
5.028804404580787,
3.757662585523897
],
[
3.5523147310686265,
1.199225923825643,
2.5754780266346584
],
[
3.7150837804790333,
2.685831851094944,
5.082757217988992
],
[
2.3946578178184903,
0.9174200075259086,
4.5700576544245175
],
[
5.324844798778249,
1.6860585985365162,
3.9001656094553976
],
[
4.675386099510746,
4.636587966619063,
4.714839524674292
],
[
1.6047592647959181,
1.5914423617873665,
1.6183010874842634
],
[
3.8854875464881733,
5.31061032088052,
1.7630829577340374
],
[
4.562019952421203,
2.386929991543735,
0.9757112116941592
],
[
0.9553005655284155,
4.541971729869912,
2.4329750027031576
],
[
1.7181254118854612,
3.8411003368626955,
5.357429400464396
]
] |
[
[
6.2282465636055635,
0,
0.05233723607927751
],
[
0.051898800701099465,
6.22803032840643,
0.05233723607927751
],
[
0,
0,
6.22846614
]
] |
[
63,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.797215
| 0
| 0.079134
| 148
| 148
|
[
"Eu",
"Ni",
"S"
] |
mp-4747
|
mp-4747
|
Ca2SnO4
|
# generated using pymatgen
data_Ca2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30732900
_cell_length_b 5.80308700
_cell_length_c 9.84109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnO4
_chemical_formula_sum 'Ca4 Sn2 O8'
_cell_volume 188.87726444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07037300 0.31834800 1
Ca Ca1 1 0.50000000 0.92962700 0.68165200 1
Ca Ca2 1 0.50000000 0.42962700 0.81834800 1
Ca Ca3 1 0.50000000 0.57037300 0.18165200 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.13602100 0.80675500 1
O O7 1 0.00000000 0.86397900 0.19324500 1
O O8 1 0.00000000 0.63602100 0.69324500 1
O O9 1 0.00000000 0.36397900 0.30675500 1
O O10 1 0.50000000 0.27068800 0.54792800 1
O O11 1 0.50000000 0.72931200 0.45207200 1
O O12 1 0.50000000 0.22931200 0.04792800 1
O O13 1 0.50000000 0.77068800 0.95207200 1
|
# generated using pymatgen
data_Ca2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30732900
_cell_length_b 5.80308700
_cell_length_c 9.84109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnO4
_chemical_formula_sum 'Ca4 Sn2 O8'
_cell_volume 188.87726444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07037300 0.31834800 1.0
Ca Ca1 1 0.50000000 0.92962700 0.68165200 1.0
Ca Ca2 1 0.50000000 0.42962700 0.81834800 1.0
Ca Ca3 1 0.50000000 0.57037300 0.18165200 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.13602100 0.80675500 1.0
O O7 1 0.00000000 0.86397900 0.19324500 1.0
O O8 1 0.00000000 0.63602100 0.69324500 1.0
O O9 1 0.00000000 0.36397900 0.30675500 1.0
O O10 1 0.50000000 0.27068800 0.54792800 1.0
O O11 1 0.50000000 0.72931200 0.45207200 1.0
O O12 1 0.50000000 0.22931200 0.04792800 1.0
O O13 1 0.50000000 0.77068800 0.95207200 1.0
|
[
[
1.6536645,
0.408380641451,
3.13289131932
],
[
1.6536644999999999,
5.394706358549,
6.708198680680001
],
[
1.6536644999999999,
2.4931628585489998,
8.05343631932
],
[
1.6536644999999999,
3.309924141451,
1.7876536806800003
],
[
0,
0,
0
],
[
-1.776682979930904e-16,
2.9015435,
4.920545
],
[
-4.83332391226363e-17,
0.789341696827,
7.939348562949999
],
[
-3.070033568635445e-16,
5.013745303173,
1.90174143705
],
[
-2.2600153711572667e-16,
3.6908851968269993,
6.82228643705
],
[
-1.293350588704541e-16,
2.112201803173,
3.01880356295
],
[
1.6536645,
1.5708260138559997,
5.392208761519999
],
[
1.6536644999999999,
4.2322609861439995,
4.44888123848
],
[
1.6536645,
1.3307174861439999,
0.4716637615200001
],
[
1.6536644999999999,
4.472369513856,
9.369426238480001
]
] |
[
[
3.307329,
0,
2.0251549367886083e-16
],
[
-3.553365959861808e-16,
5.803087,
3.553365959861808e-16
],
[
0,
0,
9.84109
]
] |
[
20,
20,
20,
20,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.886048
| 2.7198
| 0
| 55
| 55
|
[
"Ca",
"O",
"Sn"
] |
mp-1226731
|
mp-1226731
|
CdHg4Se5
|
# generated using pymatgen
data_CdHg4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.95953360
_cell_length_b 15.95953360
_cell_length_c 15.95953360
_cell_angle_alpha 164.04322591
_cell_angle_beta 164.04322591
_cell_angle_gamma 22.64044028
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg4Se5
_chemical_formula_sum 'Cd1 Hg4 Se5'
_cell_volume 307.15980903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1
Hg Hg1 1 0.90011000 0.90011000 0.00000000 1
Hg Hg2 1 0.30002700 0.30002700 0.00000000 1
Hg Hg3 1 0.69997300 0.69997300 0.00000000 1
Hg Hg4 1 0.09989000 0.09989000 0.00000000 1
Se Se5 1 0.25000000 0.75000000 0.50000000 1
Se Se6 1 0.65000400 0.15000400 0.50000000 1
Se Se7 1 0.04930100 0.54930100 0.50000000 1
Se Se8 1 0.45069900 0.95069900 0.50000000 1
Se Se9 1 0.84999600 0.34999600 0.50000000 1
|
# generated using pymatgen
data_CdHg4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43035200
_cell_length_b 4.43035200
_cell_length_c 31.29809600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg4Se5
_chemical_formula_sum 'Cd2 Hg8 Se10'
_cell_volume 614.31961829
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.50000000 0.59989000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.69997300 1.0
Hg Hg4 1 0.50000000 0.50000000 0.80002700 1.0
Hg Hg5 1 0.00000000 0.00000000 0.90011000 1.0
Hg Hg6 1 0.00000000 0.00000000 0.09989000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.19997300 1.0
Hg Hg8 1 0.00000000 0.00000000 0.30002700 1.0
Hg Hg9 1 0.50000000 0.50000000 0.40011000 1.0
Se Se10 1 0.00000000 0.50000000 0.75000000 1.0
Se Se11 1 0.50000000 0.00000000 0.84999600 1.0
Se Se12 1 0.00000000 0.50000000 0.95069900 1.0
Se Se13 1 0.00000000 0.50000000 0.54930100 1.0
Se Se14 1 0.50000000 0.00000000 0.65000400 1.0
Se Se15 1 0.50000000 0.00000000 0.25000000 1.0
Se Se16 1 0.00000000 0.50000000 0.34999600 1.0
Se Se17 1 0.50000000 0.00000000 0.45069900 1.0
Se Se18 1 0.50000000 0.00000000 0.04930100 1.0
Se Se19 1 0.00000000 0.50000000 0.15000400 1.0
|
[
[
2.1506410154671194,
2.1933109003221865,
-0.6149308412361749
],
[
3.8716269688642178,
3.948442148978007,
11.664127178381817
],
[
1.290500743895107,
1.3161049789819292,
9.207590263807267
],
[
3.0107812870391317,
3.070516821662443,
5.522081653720381
],
[
0.4296550620700212,
0.4381796516663663,
3.065544739145837
],
[
1.0322273260153816,
3.2899663504832795,
7.364835958668282
],
[
2.838943706953557,
0.6580108165838586,
4.296038163928674
],
[
0.1689643236889107,
2.4095757417157544,
1.2055431005059998
],
[
1.8954903283418525,
4.170356959250805,
13.524128816830563
],
[
3.6991657028841574,
1.5353000837383275,
10.433633753790064
]
] |
[
[
4.387468394370595,
0,
-0.6149308410450878
],
[
-0.08618636343635636,
4.386621800644373,
-0.6149308414272621
],
[
0,
0,
15.9595336
]
] |
[
48,
80,
80,
80,
80,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.515208
| 0
| 0.009304
| 119
| 119
|
[
"Cd",
"Hg",
"Se"
] |
mp-999490
|
mp-999490
|
NaDyS2
|
# generated using pymatgen
data_NaDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03271965
_cell_length_b 7.03271965
_cell_length_c 7.03271984
_cell_angle_alpha 32.94943579
_cell_angle_beta 32.94943579
_cell_angle_gamma 32.94944150
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaDyS2
_chemical_formula_sum 'Na1 Dy1 S2'
_cell_volume 91.56265686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.74274300 0.74274300 0.74274300 1
S S3 1 0.25725700 0.25725700 0.25725700 1
|
# generated using pymatgen
data_NaDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98884969
_cell_length_b 3.98884969
_cell_length_c 19.93488289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaDyS2
_chemical_formula_sum 'Na3 Dy3 S6'
_cell_volume 274.68798469
_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
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 1.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy4 1 0.66666667 0.33333333 0.33333333 1.0
Dy Dy5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.66666667 0.33333333 0.07607633 1.0
S S7 1 0.00000000 0.00000000 0.25725700 1.0
S S8 1 0.33333333 0.66666667 0.40940967 1.0
S S9 1 0.66666667 0.33333333 0.59059033 1.0
S S10 1 0.00000000 0.00000000 0.74274300 1.0
S S11 1 0.33333333 0.66666667 0.92392367 1.0
|
[
[
2.7851809312543643,
1.7018597158121531,
4.6475667942809995
],
[
0,
0,
0
],
[
4.13734728084532,
2.528088781802931,
7.108041198484822
],
[
1.4330145816634081,
0.8756306498213742,
2.1870923900771735
]
] |
[
[
3.8250869782197943,
0,
1.131206874280999
],
[
1.7452748842889343,
3.4037194316243053,
1.131206874280999
],
[
0,
0,
7.03271984
]
] |
[
11,
66,
16,
16
] |
[
1,
1,
1
] | -2.09523
| 2.3246
| 0
| 166
| 166
|
[
"Na",
"Dy",
"S"
] |
mp-1367
|
mp-1367
|
Mg2Si
|
# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50085628
_cell_length_b 4.50085628
_cell_length_c 4.50085628
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg2 Si1'
_cell_volume 64.47189563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36517199
_cell_length_b 6.36517199
_cell_length_c 6.36517199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 257.88758172
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.00000000 0.50000000 0.50000000 1.0
Si Si10 1 0.50000000 0.00000000 0.50000000 1.0
Si Si11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.897855877262726,
2.7562003229003125,
6.751284419999999
],
[
1.2992852924209088,
0.9187334409667712,
2.25042814
],
[
0,
0,
0
]
] |
[
[
3.8978558772627268,
0,
2.2504281399999995
],
[
1.2992852924209077,
3.674933763867083,
2.25042814
],
[
0,
0,
4.500856279999999
]
] |
[
12,
12,
14
] |
[
1,
1,
1
] | -0.128727
| 0.2935
| 0
| 225
| 225
|
[
"Mg",
"Si"
] |
mp-8848
|
mp-8848
|
TaFeTe3
|
# generated using pymatgen
data_TaFeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53794200
_cell_length_b 8.06544000
_cell_length_c 10.38994936
_cell_angle_alpha 69.02490630
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeTe3
_chemical_formula_sum 'Ta2 Fe2 Te6'
_cell_volume 276.83204664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.96992800 0.70412600 1
Ta Ta1 1 0.25000000 0.03007200 0.29587400 1
Fe Fe2 1 0.25000000 0.97822700 0.91263100 1
Fe Fe3 1 0.75000000 0.02177300 0.08736900 1
Te Te4 1 0.25000000 0.20008900 0.50293600 1
Te Te5 1 0.75000000 0.79991100 0.49706400 1
Te Te6 1 0.25000000 0.77105000 0.17322800 1
Te Te7 1 0.75000000 0.22895000 0.82677200 1
Te Te8 1 0.75000000 0.29874100 0.16012200 1
Te Te9 1 0.25000000 0.70125900 0.83987800 1
|
# generated using pymatgen
data_TaFeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06544000
_cell_length_b 3.53794200
_cell_length_c 10.38994936
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.97509370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeTe3
_chemical_formula_sum 'Ta2 Fe2 Te6'
_cell_volume 276.83204663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96992800 0.75000000 0.29587400 1.0
Ta Ta1 1 0.03007200 0.25000000 0.70412600 1.0
Fe Fe2 1 0.97822700 0.25000000 0.08736900 1.0
Fe Fe3 1 0.02177300 0.75000000 0.91263100 1.0
Te Te4 1 0.20008900 0.25000000 0.49706400 1.0
Te Te5 1 0.79991100 0.75000000 0.50293600 1.0
Te Te6 1 0.77105000 0.25000000 0.82677200 1.0
Te Te7 1 0.22895000 0.75000000 0.17322800 1.0
Te Te8 1 0.29874100 0.75000000 0.83987800 1.0
Te Te9 1 0.70125900 0.25000000 0.16012200 1.0
|
[
[
0.8844855,
0.2264720109581188,
7.229011957239886
],
[
2.6534564999999994,
7.304520638620163,
0.2738156343551337
],
[
2.6534565,
0.16397230295926907,
9.419328572102678
],
[
0.8844854999999996,
7.367020346619013,
-1.9165009805076594
],
[
2.6534564999999994,
6.024123861316813,
2.9160391104343635
],
[
0.8844854999999999,
1.5068687882614693,
4.586788481160656
],
[
2.6534565,
1.7242207671209473,
1.1388236188577596
],
[
0.8844854999999997,
5.806771882457334,
6.364003972737258
],
[
0.8844854999999997,
5.281176374450617,
-0.36096065276798894
],
[
2.6534565,
2.2498162751276665,
7.863788244363007
]
] |
[
[
3.537942,
0,
2.1663646729344927e-16
],
[
-4.611403021354143e-16,
7.530992649578281,
-2.887121768404981
],
[
0,
0,
10.38994936
]
] |
[
73,
73,
26,
26,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.51222
| 0
| 0.02006
| 11
| 11
|
[
"Fe",
"Ta",
"Te"
] |
mp-676315
|
mp-676315
|
Y2GeI2
|
# generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01558905
_cell_length_b 11.01558905
_cell_length_c 11.01558957
_cell_angle_alpha 22.31521534
_cell_angle_beta 22.31521534
_cell_angle_gamma 22.31521375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 169.00218046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61803900 0.61803900 0.61803900 1
Y Y1 1 0.38196100 0.38196200 0.38196100 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.22208400 0.22208400 0.22208400 1
I I4 1 0.77791600 0.77791600 0.77791600 1
|
# generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26322020
_cell_length_b 4.26322020
_cell_length_c 32.21123581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y6 Ge3 I6'
_cell_volume 507.00652594
_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
Y Y0 1 0.66666667 0.33333333 0.95137233 1.0
Y Y1 1 0.66666667 0.33333333 0.71529433 1.0
Y Y2 1 0.33333333 0.66666667 0.28470567 1.0
Y Y3 1 0.33333333 0.66666667 0.04862767 1.0
Y Y4 1 0.00000000 0.00000000 0.61803900 1.0
Y Y5 1 0.00000000 0.00000000 0.38196100 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.33333333 1.0
Ge Ge8 1 0.33333333 0.66666667 0.66666667 1.0
I I9 1 0.33333333 0.66666667 0.88875067 1.0
I I10 1 0.00000000 0.00000000 0.77791600 1.0
I I11 1 0.00000000 0.00000000 0.22208400 1.0
I I12 1 0.66666667 0.33333333 0.11124933 1.0
I I13 1 0.66666667 0.33333333 0.55541733 1.0
I I14 1 0.33333333 0.66666667 0.44458267 1.0
|
[
[
3.827269819818274,
2.2669921314017407,
2.626714397670888
],
[
2.3653368034734346,
1.4010484475936635,
10.038804782321666
],
[
0,
0,
0
],
[
1.3752779204298136,
0.8146131239456152,
4.042856218487525
],
[
4.817324520222433,
2.8534274550497885,
8.6226731521247
]
] |
[
[
4.182639461647152,
0,
0.8249699003061118
],
[
2.009962979005095,
3.668040578995404,
0.8249699003061118
],
[
0,
0,
11.01558957
]
] |
[
39,
39,
32,
53,
53
] |
[
1,
1,
1
] | -1.387993
| 0.1961
| 0
| 166
| 166
|
[
"Ge",
"I",
"Y"
] |
mp-1187614
|
mp-1187614
|
YbLuHg2
|
# generated using pymatgen
data_YbLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20933485
_cell_length_b 5.20933485
_cell_length_c 5.20933485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuHg2
_chemical_formula_sum 'Yb1 Lu1 Hg2'
_cell_volume 99.96128394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36711200
_cell_length_b 7.36711200
_cell_length_c 7.36711200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuHg2
_chemical_formula_sum 'Yb4 Lu4 Hg8'
_cell_volume 399.84513508
_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
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0076108779463993,
2.1267020469663236,
5.209334849999999
],
[
4.511416316919598,
3.190053070449486,
7.814002275
],
[
1.503805438973201,
1.0633510234831614,
2.6046674249999997
]
] |
[
[
4.511416316919599,
0,
2.6046674249999997
],
[
1.5038054389731985,
4.253404093932649,
2.604667425
],
[
0,
0,
5.209334849999999
]
] |
[
70,
71,
80,
80
] |
[
1,
1,
1
] | -0.549446
| 0
| 0.005351
| 225
| 225
|
[
"Hg",
"Lu",
"Yb"
] |
mp-973455
|
mp-973455
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73123703
_cell_length_b 5.73123703
_cell_length_c 7.13494934
_cell_angle_alpha 71.77916934
_cell_angle_beta 71.77916934
_cell_angle_gamma 34.71756626
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 126.11094383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16922800 0.16922800 0.43552400 1
Li Li1 1 0.83077200 0.83077200 0.56447600 1
Mg Mg2 1 0.48746500 0.48746500 0.73724100 1
Mg Mg3 1 0.17031900 0.17031900 0.89463200 1
Mg Mg4 1 0.82968100 0.82968100 0.10536800 1
Mg Mg5 1 0.51253500 0.51253500 0.26275900 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94041800
_cell_length_b 3.41987800
_cell_length_c 7.13494934
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.12321741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 252.22188781
_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 0.33077200 0.50000000 0.43552400 1.0
Li Li1 1 0.16922800 0.00000000 0.56447600 1.0
Li Li2 1 0.83077200 0.00000000 0.43552400 1.0
Li Li3 1 0.66922800 0.50000000 0.56447600 1.0
Mg Mg4 1 0.01253500 0.50000000 0.73724100 1.0
Mg Mg5 1 0.32968100 0.50000000 0.89463200 1.0
Mg Mg6 1 0.17031900 0.00000000 0.10536800 1.0
Mg Mg7 1 0.48746500 0.00000000 0.26275900 1.0
Mg Mg8 1 0.51253500 0.00000000 0.73724100 1.0
Mg Mg9 1 0.82968100 0.00000000 0.89463200 1.0
Mg Mg10 1 0.67031900 0.50000000 0.10536800 1.0
Mg Mg11 1 0.98746500 0.50000000 0.26275900 1.0
|
[
[
1.7099390001041486,
3.4190858358610403,
1.9219252177255113
],
[
1.088227888938495e-15,
1.749256460132939,
3.420979362396614
],
[
1.7099390001041486,
0.1295703413605686,
5.215250624240803
],
[
1.7099390001041486,
3.407808512971181,
5.2015477809802855
],
[
8.121932186075294e-16,
1.7605337830227963,
0.14135679914184038
],
[
1.0990384642106976e-15,
5.038771954633408,
0.12765395588132317
]
] |
[
[
3.419878000208296,
0,
2.0940713232147704e-16
],
[
-1.7099390001041468,
5.168342295993977,
-1.7920447598778757
],
[
0,
0,
7.13494934
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.039739
| 0
| 0.017624
| 12
| 12
|
[
"Li",
"Mg"
] |
mp-28447
|
mp-28447
|
Mg(BiO3)2
|
# generated using pymatgen
data_Mg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93234800
_cell_length_b 4.93234800
_cell_length_c 9.93245900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BiO3)2
_chemical_formula_sum 'Mg2 Bi4 O12'
_cell_volume 241.63742665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.50000000 0.50000000 0.83295600 1
Bi Bi3 1 0.00000000 0.00000000 0.33295600 1
Bi Bi4 1 0.50000000 0.50000000 0.16704400 1
Bi Bi5 1 0.00000000 0.00000000 0.66704400 1
O O6 1 0.69121400 0.69121400 0.66424400 1
O O7 1 0.30878600 0.30878600 0.66424400 1
O O8 1 0.69121400 0.69121400 0.33575600 1
O O9 1 0.19121400 0.80878600 0.16424400 1
O O10 1 0.80878600 0.19121400 0.16424400 1
O O11 1 0.80878600 0.19121400 0.83575600 1
O O12 1 0.30264700 0.30264700 0.00000000 1
O O13 1 0.19735300 0.80264700 0.50000000 1
O O14 1 0.80264700 0.19735300 0.50000000 1
O O15 1 0.69735300 0.69735300 0.00000000 1
O O16 1 0.30878600 0.30878600 0.33575600 1
O O17 1 0.19121400 0.80878600 0.83575600 1
|
# generated using pymatgen
data_Mg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93234800
_cell_length_b 4.93234800
_cell_length_c 9.93245900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BiO3)2
_chemical_formula_sum 'Mg2 Bi4 O12'
_cell_volume 241.63742665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi2 1 0.50000000 0.50000000 0.83295600 1.0
Bi Bi3 1 0.00000000 0.00000000 0.33295600 1.0
Bi Bi4 1 0.50000000 0.50000000 0.16704400 1.0
Bi Bi5 1 0.00000000 0.00000000 0.66704400 1.0
O O6 1 0.69121400 0.69121400 0.66424400 1.0
O O7 1 0.30878600 0.30878600 0.66424400 1.0
O O8 1 0.69121400 0.69121400 0.33575600 1.0
O O9 1 0.19121400 0.80878600 0.16424400 1.0
O O10 1 0.80878600 0.19121400 0.16424400 1.0
O O11 1 0.80878600 0.19121400 0.83575600 1.0
O O12 1 0.30264700 0.30264700 0.00000000 1.0
O O13 1 0.19735300 0.80264700 0.50000000 1.0
O O14 1 0.80264700 0.19735300 0.50000000 1.0
O O15 1 0.69735300 0.69735300 0.00000000 1.0
O O16 1 0.30878600 0.30878600 0.33575600 1.0
O O17 1 0.19121400 0.80878600 0.83575600 1.0
|
[
[
0,
0,
0
],
[
2.466174,
2.466174,
4.9662295
],
[
2.466174,
2.466174,
8.273301318804
],
[
0,
0,
3.307071818804
],
[
2.466174,
2.466174,
1.6591576811960003
],
[
0,
0,
6.6253871811959995
],
[
3.409307990472,
3.409307990472,
6.597576295995999
],
[
1.5230400095280001,
1.5230400095280001,
6.597576295995999
],
[
3.409307990472,
3.409307990472,
3.3348827040040003
],
[
0.9431339904719998,
3.989214009528,
1.6313467959960002
],
[
3.989214009528,
0.943133990472,
1.6313467959960002
],
[
3.989214009528,
0.943133990472,
8.301112204004001
],
[
1.492760325156,
1.492760325156,
1.8281041540964576e-16
],
[
0.9734136748439998,
3.958934325156,
4.9662295
],
[
3.958934325156,
0.973413674844,
4.9662295
],
[
3.439587674844,
3.439587674844,
4.2122800363843915e-16
],
[
1.5230400095280001,
1.5230400095280001,
3.334882704004
],
[
0.9431339904719998,
3.989214009528,
8.301112204004001
]
] |
[
[
4.932348,
0,
3.0201920952404247e-16
],
[
-3.0201920952404247e-16,
4.932348,
3.0201920952404247e-16
],
[
0,
0,
9.932459
]
] |
[
12,
12,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.705233
| 0.0388
| 0
| 136
| 136
|
[
"Bi",
"Mg",
"O"
] |
mp-1173362
|
mp-1173362
|
PrSO
|
# generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06969977
_cell_length_b 4.06969977
_cell_length_c 7.03571247
_cell_angle_alpha 82.16327528
_cell_angle_beta 82.16327528
_cell_angle_gamma 90.17357704
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSO
_chemical_formula_sum 'Pr2 S2 O2'
_cell_volume 114.33448282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71784600 0.71784600 0.67671500 1
Pr Pr1 1 0.28215400 0.28215400 0.32328500 1
S S2 1 0.85469100 0.85469100 0.11635900 1
S S3 1 0.14530900 0.14530900 0.88364100 1
O O4 1 0.74415100 0.25584900 0.50000000 1
O O5 1 0.25584900 0.74415100 0.50000000 1
|
# generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74670001
_cell_length_b 5.76413601
_cell_length_c 7.03571247
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.13501313
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSO
_chemical_formula_sum 'Pr4 S4 O4'
_cell_volume 228.66896613
_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 0.71784600 0.00000000 0.32328500 1.0
Pr Pr1 1 0.28215400 0.00000000 0.67671500 1.0
Pr Pr2 1 0.21784600 0.50000000 0.32328500 1.0
Pr Pr3 1 0.78215400 0.50000000 0.67671500 1.0
S S4 1 0.85469100 0.00000000 0.88364100 1.0
S S5 1 0.14530900 0.00000000 0.11635900 1.0
S S6 1 0.35469100 0.50000000 0.88364100 1.0
S S7 1 0.64530900 0.50000000 0.11635900 1.0
O O8 1 0.50000000 0.75584900 0.50000000 1.0
O O9 1 0.50000000 0.24415100 0.50000000 1.0
O O10 1 0.00000000 0.25584900 0.50000000 1.0
O O11 1 0.00000000 0.74415100 0.50000000 1.0
|
[
[
1.1124968353772204,
1.1372817706094158,
4.44803430858207
],
[
2.8303742044705933,
2.8934311401039374,
1.477866301391207
],
[
0.5729346479292461,
0.5856988623428467,
0.6574028157281068
],
[
3.369936391918568,
3.4450140483705063,
5.26849779424517
],
[
0.9654084482088651,
2.9994590432202526,
2.962950304986639
],
[
2.9774625916389486,
1.0312538674931007,
2.962950304986639
]
] |
[
[
4.031691410162001,
0,
-0.5549059300133614
],
[
-0.08882037031418703,
4.030712910713353,
-0.5549059300133614
],
[
0,
0,
7.03571247
]
] |
[
59,
59,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.856955
| 1.9824
| 0.066324
| 12
| 12
|
[
"O",
"Pr",
"S"
] |
mp-754704
|
mp-754704
|
Li3Co4WO8
|
# generated using pymatgen
data_Li3Co4WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01513076
_cell_length_b 6.01513076
_cell_length_c 6.17494389
_cell_angle_alpha 59.27952600
_cell_angle_beta 59.27952600
_cell_angle_gamma 61.56438915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co4WO8
_chemical_formula_sum 'Li3 Co4 W1 O8'
_cell_volume 157.95947785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
W W7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.73528200 0.73528200 0.76885100 1
O O9 1 0.26551600 0.74099000 0.23454900 1
O O10 1 0.74099000 0.26551600 0.23454900 1
O O11 1 0.26471800 0.26471800 0.23114900 1
O O12 1 0.24961800 0.24961800 0.72757000 1
O O13 1 0.73448400 0.25901000 0.76545100 1
O O14 1 0.25901000 0.73448400 0.76545100 1
O O15 1 0.75038200 0.75038200 0.27243000 1
|
# generated using pymatgen
data_Li3Co4WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33542600
_cell_length_b 6.15679800
_cell_length_c 6.17494389
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.48561520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co4WO8
_chemical_formula_sum 'Li6 Co8 W2 O16'
_cell_volume 315.91895600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.00000000 1.0
Li Li1 1 0.75000000 0.75000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.75000000 0.25000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.00000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Co Co7 1 0.75000000 0.75000000 0.50000000 1.0
Co Co8 1 0.75000000 0.25000000 0.50000000 1.0
Co Co9 1 0.50000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.00000000 1.0
Co Co11 1 0.25000000 0.25000000 0.50000000 1.0
Co Co12 1 0.25000000 0.75000000 0.50000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.00000000 0.50000000 0.00000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.76471800 0.50000000 0.76885100 1.0
O O17 1 0.49674700 0.23773700 0.23454900 1.0
O O18 1 0.49674700 0.76226300 0.23454900 1.0
O O19 1 0.73528200 0.00000000 0.23114900 1.0
O O20 1 0.75038200 0.00000000 0.72757000 1.0
O O21 1 0.00325300 0.26226300 0.76545100 1.0
O O22 1 0.00325300 0.73773700 0.76545100 1.0
O O23 1 0.74961800 0.50000000 0.27243000 1.0
O O24 1 0.26471800 0.00000000 0.76885100 1.0
O O25 1 0.99674700 0.73773700 0.23454900 1.0
O O26 1 0.99674700 0.26226300 0.23454900 1.0
O O27 1 0.23528200 0.50000000 0.23114900 1.0
O O28 1 0.25038200 0.50000000 0.72757000 1.0
O O29 1 0.50325300 0.76226300 0.76545100 1.0
O O30 1 0.50325300 0.23773700 0.76545100 1.0
O O31 1 0.24961800 0.00000000 0.27243000 1.0
|
[
[
2.647598785304201,
5.040447204327996e-17,
4.60337341989857
],
[
3.5903632107079266,
2.4734660039007075,
3.0318450015981133
],
[
2.647598785304201,
0,
1.588302138517041
],
[
0,
0,
0
],
[
0.9427644254037251,
2.4734660039007075,
1.4435428630810723
],
[
-3.474123990243294e-17,
5.040447204327996e-17,
3.015071281381528
],
[
-1.7048343599004756,
2.4734660039007075,
2.87031200594556
],
[
0.9427644254037255,
2.4734660039007075,
4.4586141444626
],
[
1.766883152695256,
1.309541947241175,
3.121077551173816
],
[
2.6613246228394685,
3.633442408818015,
-1.58202072108687
],
[
1.7648046780306454,
1.2813048593406442,
-0.08757891476088787
],
[
0.11864569811219362,
3.63739006056024,
-0.23399182501167165
],
[
2.615849490326006,
3.7120887338780415,
1.3816579447942052
],
[
-0.7757957720320164,
1.3134895989834,
4.469106447249015
],
[
0.1207241727768046,
3.6656271484607705,
2.974664640923033
],
[
-0.7303206395185543,
1.234843273923373,
1.5054277813679386
]
] |
[
[
5.295197570608402,
0,
-2.853538285728975
],
[
-3.409668719800951,
4.946932007801415,
-0.2895185508719372
],
[
0,
0,
6.030142562763057
]
] |
[
3,
3,
3,
27,
27,
27,
27,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.751801
| 1.3222
| 0.065529
| 12
| 12
|
[
"Co",
"Li",
"O",
"W"
] |
mp-1217971
|
mp-1217971
|
Ta2H
|
# generated using pymatgen
data_Ta2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93249733
_cell_length_b 2.93249733
_cell_length_c 4.90777850
_cell_angle_alpha 84.23992704
_cell_angle_beta 84.23992704
_cell_angle_gamma 67.67707093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2H
_chemical_formula_sum 'Ta2 H1'
_cell_volume 38.75567903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23464800 0.23464800 0.73696400 1
Ta Ta1 1 0.76535200 0.76535200 0.26303600 1
H H2 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ta2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87152400
_cell_length_b 3.26594800
_cell_length_c 4.90777850
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.94003162
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2H
_chemical_formula_sum 'Ta4 H2'
_cell_volume 77.51135795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76535200 0.00000000 0.73696400 1.0
Ta Ta1 1 0.23464800 0.00000000 0.26303600 1.0
Ta Ta2 1 0.26535200 0.50000000 0.73696400 1.0
Ta Ta3 1 0.73464800 0.50000000 0.26303600 1.0
H H4 1 0.50000000 0.00000000 0.00000000 1.0
H H5 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
3.067144301491458,
2.0714399494909763,
1.7414303122927375
],
[
0.9403506831580344,
0.6350793377010304,
3.7549765401081676
],
[
2.003747492324746,
1.3532596435960031,
5.2020926762004525
]
] |
[
[
2.91769082600343,
0,
0.2943141762004527
],
[
1.0898041586460618,
2.7065192871920063,
0.2943141762004527
],
[
0,
0,
4.9077785
]
] |
[
73,
73,
1
] |
[
1,
1,
1
] | -0.145961
| 0
| 0.062177
| 12
| 12
|
[
"H",
"Ta"
] |
mp-772082
|
mp-772082
|
CaLaI5
|
# generated using pymatgen
data_CaLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78363345
_cell_length_b 7.78363345
_cell_length_c 18.30986000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.58405985
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaI5
_chemical_formula_sum 'Ca2 La2 I10'
_cell_volume 610.90698067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
La La2 1 0.51481800 0.48518200 0.25000000 1
La La3 1 0.48518200 0.51481800 0.75000000 1
I I4 1 0.89909300 0.10090700 0.15011500 1
I I5 1 0.89909300 0.10090700 0.34988500 1
I I6 1 0.61364500 0.38635500 0.07457200 1
I I7 1 0.83557000 0.16442900 0.75000000 1
I I8 1 0.61364500 0.38635500 0.42542800 1
I I9 1 0.38635500 0.61364500 0.57457200 1
I I10 1 0.38635500 0.61364500 0.92542800 1
I I11 1 0.16442900 0.83557000 0.25000000 1
I I12 1 0.10090700 0.89909300 0.65011500 1
I I13 1 0.10090700 0.89909300 0.84988500 1
|
# generated using pymatgen
data_CaLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47549200
_cell_length_b 14.91005601
_cell_length_c 18.30986000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaI5
_chemical_formula_sum 'Ca4 La4 I20'
_cell_volume 1221.81396219
_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 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
La La4 1 0.00000000 0.48518200 0.75000000 1.0
La La5 1 0.50000000 0.01481800 0.25000000 1.0
La La6 1 0.50000000 0.98518200 0.75000000 1.0
La La7 1 0.00000000 0.51481800 0.25000000 1.0
I I8 1 0.00000000 0.10090700 0.65011500 1.0
I I9 1 0.00000000 0.10090700 0.84988500 1.0
I I10 1 0.00000000 0.38635500 0.57457200 1.0
I I11 1 0.00000000 0.16442950 0.25000000 1.0
I I12 1 0.00000000 0.38635500 0.92542800 1.0
I I13 1 0.50000000 0.11364500 0.07457200 1.0
I I14 1 0.50000000 0.11364500 0.42542800 1.0
I I15 1 0.50000000 0.33557050 0.75000000 1.0
I I16 1 0.50000000 0.39909300 0.15011500 1.0
I I17 1 0.50000000 0.39909300 0.34988500 1.0
I I18 1 0.50000000 0.60090700 0.65011500 1.0
I I19 1 0.50000000 0.60090700 0.84988500 1.0
I I20 1 0.50000000 0.88635500 0.57457200 1.0
I I21 1 0.50000000 0.66442950 0.25000000 1.0
I I22 1 0.50000000 0.88635500 0.92542800 1.0
I I23 1 0.00000000 0.61364500 0.07457200 1.0
I I24 1 0.00000000 0.61364500 0.42542800 1.0
I I25 1 0.00000000 0.83557050 0.75000000 1.0
I I26 1 0.00000000 0.89909300 0.15011500 1.0
I I27 1 0.00000000 0.89909300 0.34988500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
9.15493
],
[
-9.195794317552636e-16,
7.234090792750055,
13.732395000000002
],
[
2.237746000749256,
0.22093720988612586,
4.577465000000003
],
[
-1.9281997837659047e-16,
1.5045290213240177,
15.5612753661
],
[
-1.9281997837659047e-16,
1.5045290213240177,
11.9035146339
],
[
-1.217004456470073e-15,
5.7605746879170034,
16.944457120080003
],
[
0.0000022377460002671154,
2.451653053918932,
4.577465000000003
],
[
-1.217004456470073e-15,
5.7605746879170034,
10.520332879920003
],
[
2.237746000749256,
1.6944533147191774,
7.789527120080003
],
[
2.237746000749256,
1.6944533147191774,
1.3654028799200004
],
[
2.237748238495256,
5.003374948717249,
13.732395000000002
],
[
2.237746000749255,
5.950498981312163,
6.406345366100004
],
[
2.237746000749255,
5.950498981312163,
2.7485846339000037
]
] |
[
[
4.475492001498512,
0,
1.2678037010301113e-15
],
[
-2.2377460007492567,
7.455028002636181,
4.766100895139385e-16
],
[
0,
0,
18.30986
]
] |
[
20,
20,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.833097
| 2.1083
| 0.025069
| 63
| 63
|
[
"Ca",
"I",
"La"
] |
mp-753306
|
mp-753306
|
YUO4
|
# generated using pymatgen
data_YUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55949158
_cell_length_b 6.55949158
_cell_length_c 6.55949158
_cell_angle_alpha 131.69788397
_cell_angle_beta 131.69788397
_cell_angle_gamma 70.70660687
_symmetry_Int_Tables_number 1
_chemical_formula_structural YUO4
_chemical_formula_sum 'Y2 U2 O8'
_cell_volume 154.13433891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
U U2 1 0.25000000 0.75000000 0.50000000 1
U U3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.61238600 0.62500000 0.48738600 1
O O5 1 0.13761400 0.12500000 0.51261400 1
O O6 1 0.61238600 0.12500000 0.98738600 1
O O7 1 0.13761400 0.62500000 0.01261400 1
O O8 1 0.37500000 0.86238600 0.98738600 1
O O9 1 0.87500000 0.38761400 0.01261400 1
O O10 1 0.37500000 0.38761400 0.51261400 1
O O11 1 0.87500000 0.86238600 0.48738600 1
|
# generated using pymatgen
data_YUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36755000
_cell_length_b 5.36755000
_cell_length_c 10.69983800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YUO4
_chemical_formula_sum 'Y4 U4 O16'
_cell_volume 308.26867763
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.75000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
Y Y2 1 0.00000000 0.50000000 0.25000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
U U4 1 0.00000000 0.50000000 0.75000000 1.0
U U5 1 0.50000000 0.50000000 0.00000000 1.0
U U6 1 0.50000000 0.00000000 0.25000000 1.0
U U7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.23738600 0.25000000 0.62500000 1.0
O O9 1 0.76261400 0.75000000 0.62500000 1.0
O O10 1 0.23738600 0.75000000 0.62500000 1.0
O O11 1 0.76261400 0.25000000 0.62500000 1.0
O O12 1 0.25000000 0.73738600 0.87500000 1.0
O O13 1 0.75000000 0.26261400 0.87500000 1.0
O O14 1 0.25000000 0.26261400 0.87500000 1.0
O O15 1 0.75000000 0.73738600 0.87500000 1.0
O O16 1 0.73738600 0.75000000 0.12500000 1.0
O O17 1 0.26261400 0.25000000 0.12500000 1.0
O O18 1 0.73738600 0.25000000 0.12500000 1.0
O O19 1 0.26261400 0.75000000 0.12500000 1.0
O O20 1 0.75000000 0.23738600 0.37500000 1.0
O O21 1 0.25000000 0.76261400 0.37500000 1.0
O O22 1 0.75000000 0.76261400 0.37500000 1.0
O O23 1 0.25000000 0.23738600 0.37500000 1.0
|
[
[
3.427117930384422,
1.1994290665154028,
1.0836462422308264
],
[
0,
0,
0
],
[
0.48589774895336396,
3.5982871995462085,
1.0836462418874047
],
[
1.9565078396688933,
2.3988581330308056,
-2.1960995479408845
],
[
2.8762110292090446,
0.5997145332577016,
3.300245623909442
],
[
0.05855073029429539,
2.9985726662885073,
3.2448424241792315
],
[
2.383854858327961,
2.9985726662885073,
2.202195849767289
],
[
0.5509069011753779,
0.5997145332577015,
4.342892198321385
],
[
1.4549597182726817,
1.8596619927532054,
-0.03490336565772134
],
[
3.4363098808995516,
4.13748333982381,
-2.1755997141944894
],
[
0.9874458703495756,
4.137483339823809,
-1.0775499403957587
],
[
3.9038237288226583,
1.8596619927532057,
-1.132953139456453
]
] |
[
[
4.897728021099952,
0,
-2.1960995475974627
],
[
-0.984712341762165,
4.797716266061611,
-2.196099548284306
],
[
0,
0,
6.55949158
]
] |
[
39,
39,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.900419
| 0
| 0.002755
| 141
| 141
|
[
"Y",
"U",
"O"
] |
mp-1104015
|
mp-1104015
|
CsMoO2F3
|
# generated using pymatgen
data_CsMoO2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65081900
_cell_length_b 6.81276800
_cell_length_c 8.60738400
_cell_angle_alpha 113.31284325
_cell_angle_beta 109.16284006
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMoO2F3
_chemical_formula_sum 'Cs2 Mo2 O4 F6'
_cell_volume 284.20775406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37259300 0.12259300 0.74518700 1
Cs Cs1 1 0.62740700 0.87740700 0.25481300 1
Mo Mo2 1 0.86234900 0.61234900 0.72469800 1
Mo Mo3 1 0.13765100 0.38765100 0.27530200 1
O O4 1 0.69882100 0.68632600 0.87265200 1
O O5 1 0.82616900 0.31367400 0.12734800 1
O O6 1 0.30117900 0.31367400 0.12734800 1
O O7 1 0.17383100 0.68632600 0.87265200 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.00000000 0.50000000 0.50000000 1
F F10 1 0.83429600 0.86467800 0.66859300 1
F F11 1 0.16570400 0.13532200 0.33140700 1
F F12 1 0.16570400 0.69608500 0.33140700 1
F F13 1 0.83429600 0.30391500 0.66859300 1
|
# generated using pymatgen
data_CsMoO2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65081900
_cell_length_b 6.81276800
_cell_length_c 14.76491400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMoO2F3
_chemical_formula_sum 'Cs4 Mo4 O8 F12'
_cell_volume 568.41550809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.75000000 0.37259300 1.0
Cs Cs1 1 0.50000000 0.75000000 0.12740700 1.0
Cs Cs2 1 0.50000000 0.25000000 0.87259300 1.0
Cs Cs3 1 0.00000000 0.25000000 0.62740700 1.0
Mo Mo4 1 0.50000000 0.25000000 0.36234850 1.0
Mo Mo5 1 0.00000000 0.25000000 0.13765150 1.0
Mo Mo6 1 0.00000000 0.75000000 0.86234850 1.0
Mo Mo7 1 0.50000000 0.75000000 0.63765150 1.0
O O8 1 0.26249550 0.25000000 0.43632550 1.0
O O9 1 0.76249550 0.25000000 0.06367450 1.0
O O10 1 0.23750450 0.25000000 0.06367450 1.0
O O11 1 0.73750450 0.25000000 0.43632550 1.0
O O12 1 0.76249550 0.75000000 0.93632550 1.0
O O13 1 0.26249550 0.75000000 0.56367450 1.0
O O14 1 0.73750450 0.75000000 0.56367450 1.0
O O15 1 0.23750450 0.75000000 0.93632550 1.0
F F16 1 0.25000000 0.25000000 0.25000000 1.0
F F17 1 0.75000000 0.25000000 0.25000000 1.0
F F18 1 0.50000000 0.53038200 0.33429600 1.0
F F19 1 0.00000000 0.96961800 0.16570400 1.0
F F20 1 0.00000000 0.53038200 0.16570400 1.0
F F21 1 0.50000000 0.96961800 0.33429600 1.0
F F22 1 0.75000000 0.75000000 0.75000000 1.0
F F23 1 0.25000000 0.75000000 0.75000000 1.0
F F24 1 0.00000000 0.03038200 0.83429600 1.0
F F25 1 0.50000000 0.46961800 0.66570400 1.0
F F26 1 0.50000000 0.03038200 0.66570400 1.0
F F27 1 0.00000000 0.46961800 0.83429600 1.0
|
[
[
2.9953050730498862,
2.334635318353111,
0.011945490225729223
],
[
1.4054562157245127,
3.851369457281382,
4.04437180111818
],
[
-0.09693790244195738,
5.491013325096734,
-0.2789505497005895
],
[
4.4976991912163555,
0.6949914505377598,
4.335267841044499
],
[
0.8452383875936703,
5.033391249809621,
-1.6563222608719348
],
[
0.753281635392855,
1.1526135258248726,
6.686445837954113
],
[
3.555522901180728,
1.1526135258248726,
5.712639552215843
],
[
3.6474796533815423,
5.033391249809621,
-2.6301285466102042
],
[
1.7319092479851719,
6.186004775634493,
0.680077514891634
],
[
-0.936942792804055,
6.186004775634493,
1.6075297384942453
],
[
0.7007584896068921,
1.2129827464302898,
2.016505245746567
],
[
3.700002799167506,
4.973022029204204,
2.039812045597342
],
[
4.11154274065038,
2.255899849568835,
3.2240662688784534
],
[
0.28921854812401815,
3.930104926065657,
0.8322510224654561
]
] |
[
[
5.337704081578454,
0,
-1.8549044472052223
],
[
-0.936942792804055,
6.186004775634493,
-2.6961622615606404
],
[
0,
0,
8.607384000109771
]
] |
[
55,
55,
42,
42,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.599991
| 3.4235
| 0
| 74
| 74
|
[
"Cs",
"F",
"Mo",
"O"
] |
mp-1216692
|
mp-1216692
|
TiNbB4
|
# generated using pymatgen
data_TiNbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07592955
_cell_length_b 3.07592955
_cell_length_c 6.55151200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999031
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNbB4
_chemical_formula_sum 'Ti1 Nb1 B4'
_cell_volume 53.68154212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.66666700 0.33333300 0.74129200 1
B B3 1 0.66666700 0.33333300 0.25870800 1
B B4 1 0.33333300 0.66666700 0.74129200 1
B B5 1 0.33333300 0.66666700 0.25870800 1
|
# generated using pymatgen
data_TiNbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07592955
_cell_length_b 3.07592955
_cell_length_c 6.55151200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNbB4
_chemical_formula_sum 'Ti1 Nb1 B4'
_cell_volume 53.68153690
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.74129200 1.0
B B3 1 0.66666667 0.33333333 0.25870800 1.0
B B4 1 0.33333333 0.66666667 0.74129200 1.0
B B5 1 0.33333333 0.66666667 0.25870800 1.0
|
[
[
0,
0,
3.275756
],
[
0,
0,
0
],
[
1.2184353525933295e-15,
1.7758886669993852,
1.6949285664960008
],
[
1.2184353525933295e-15,
1.7758886669993852,
4.856583433504
],
[
1.5379650002569276,
0.8879443334996925,
1.694928566496001
],
[
1.5379650002569276,
0.8879443334996925,
4.856583433504001
]
] |
[
[
3.0759300005138535,
0,
8.713400532176804e-16
],
[
-1.5379650002569254,
2.6638330004990776,
1.8834636389051292e-16
],
[
0,
0,
6.551512
]
] |
[
22,
41,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.890619
| 0
| 0
| 191
| 191
|
[
"B",
"Nb",
"Ti"
] |
mp-1112902
|
mp-1112902
|
Cs2HgSbCl6
|
# generated using pymatgen
data_Cs2HgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90133704
_cell_length_b 7.90133704
_cell_length_c 7.90133704
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgSbCl6
_chemical_formula_sum 'Cs2 Hg1 Sb1 Cl6'
_cell_volume 348.80826285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76347800 0.23652200 0.23652200 1
Cl Cl5 1 0.23652200 0.23652200 0.76347800 1
Cl Cl6 1 0.23652200 0.76347800 0.76347800 1
Cl Cl7 1 0.23652200 0.76347800 0.23652200 1
Cl Cl8 1 0.76347800 0.23652200 0.76347800 1
Cl Cl9 1 0.76347800 0.76347800 0.23652200 1
|
# generated using pymatgen
data_Cs2HgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17417800
_cell_length_b 11.17417800
_cell_length_c 11.17417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgSbCl6
_chemical_formula_sum 'Cs8 Hg4 Sb4 Cl24'
_cell_volume 1395.23305247
_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
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23652200 0.00000000 1.0
Cl Cl17 1 0.73652200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76347800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73652200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26347800 1.0
Cl Cl21 1 0.76347800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73652200 0.50000000 1.0
Cl Cl23 1 0.73652200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26347800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23652200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76347800 1.0
Cl Cl27 1 0.76347800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23652200 0.50000000 1.0
Cl Cl29 1 0.23652200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76347800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23652200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76347800 1.0
Cl Cl33 1 0.26347800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73652200 0.00000000 1.0
Cl Cl35 1 0.23652200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26347800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73652200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26347800 1.0
Cl Cl39 1 0.26347800 0.50000000 0.00000000 1.0
|
[
[
2.28091953350098,
1.6128536694793991,
3.95066852
],
[
6.842758600502941,
4.838561008438197,
11.852005559999997
],
[
4.56183906700196,
3.2257073389587982,
7.901337039999998
],
[
0,
0,
0
],
[
3.3598948333064182,
4.92551317546717,
5.81950855937488
],
[
2.1579505996108743,
1.5259015024504259,
7.901337039999998
],
[
5.763783300697502,
1.5259015024504259,
9.983165520625118
],
[
3.3598948333064182,
4.925513175467171,
9.98316552062512
],
[
5.763783300697502,
1.525901502450425,
5.819508559374879
],
[
6.965727534393044,
4.92551317546717,
7.901337039999999
]
] |
[
[
6.842758600502941,
0,
3.9506685199999985
],
[
2.2809195335009798,
6.4514146779175965,
3.95066852
],
[
0,
0,
7.901337039999999
]
] |
[
55,
55,
80,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.608347
| 0
| 0.059083
| 225
| 225
|
[
"Cl",
"Cs",
"Hg",
"Sb"
] |
mp-1288025
|
mp-1288025
|
Li2MnCrO4
|
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20876442
_cell_length_b 5.83963648
_cell_length_c 5.20857213
_cell_angle_alpha 90.02240332
_cell_angle_beta 68.18243503
_cell_angle_gamma 89.91243328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li4 Mn2 Cr2 O8'
_cell_volume 147.08232113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49702700 0.25004600 0.00290900 1
Li Li1 1 0.00280600 0.75000300 0.49705600 1
Li Li2 1 0.50035700 0.00114500 0.50004300 1
Li Li3 1 0.99988900 0.49883900 0.99955500 1
Mn Mn4 1 0.99626500 0.99864400 0.99472900 1
Mn Mn5 1 0.50527200 0.50120400 0.50375600 1
Cr Cr6 1 0.50159300 0.74997700 0.99872900 1
Cr Cr7 1 0.99988000 0.24996800 0.50015200 1
O O8 1 0.75520000 0.26421700 0.28008200 1
O O9 1 0.27953100 0.73611800 0.75528000 1
O O10 1 0.21974800 0.23567400 0.74477000 1
O O11 1 0.74488300 0.76402700 0.22038100 1
O O12 1 0.22875700 0.00057200 0.23049600 1
O O13 1 0.73534500 0.50020700 0.73611200 1
O O14 1 0.26952900 0.49951300 0.27129300 1
O O15 1 0.76391900 0.99984600 0.76465800 1
|
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83904277
_cell_length_b 8.62707832
_cell_length_c 5.83963648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li8 Mn4 Cr4 O16'
_cell_volume 294.16514328
_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 0.25370900 0.00000000 0.00000000 1.0
Li Li1 1 0.74629100 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.25019950 0.75000000 1.0
Li Li3 1 0.50000000 0.74980050 0.25000000 1.0
Li Li4 1 0.75370900 0.50000000 0.00000000 1.0
Li Li5 1 0.24629100 0.50000000 0.50000000 1.0
Li Li6 1 0.00000000 0.75019950 0.75000000 1.0
Li Li7 1 0.00000000 0.24980050 0.25000000 1.0
Mn Mn8 1 0.50000000 0.74549650 0.75000000 1.0
Mn Mn9 1 0.50000000 0.25450350 0.25000000 1.0
Mn Mn10 1 0.00000000 0.24549650 0.75000000 1.0
Mn Mn11 1 0.00000000 0.75450350 0.25000000 1.0
Cr Cr12 1 0.74933600 0.50000000 0.50000000 1.0
Cr Cr13 1 0.25066400 0.50000000 0.00000000 1.0
Cr Cr14 1 0.24933600 0.00000000 0.50000000 1.0
Cr Cr15 1 0.75066400 0.00000000 0.00000000 1.0
O O16 1 0.26320900 0.26764050 0.01429300 1.0
O O17 1 0.73679100 0.26764050 0.48570700 1.0
O O18 1 0.76320900 0.23235950 0.98570700 1.0
O O19 1 0.23679100 0.23235950 0.51429300 1.0
O O20 1 0.50000000 0.97962600 0.75000000 1.0
O O21 1 0.50000000 0.48572800 0.25000000 1.0
O O22 1 0.50000000 0.02037400 0.25000000 1.0
O O23 1 0.50000000 0.51427200 0.75000000 1.0
O O24 1 0.76320900 0.76764050 0.01429300 1.0
O O25 1 0.23679100 0.76764050 0.48570700 1.0
O O26 1 0.26320900 0.73235950 0.98570700 1.0
O O27 1 0.73679100 0.73235950 0.51429300 1.0
O O28 1 0.00000000 0.47962600 0.75000000 1.0
O O29 1 0.00000000 0.98572800 0.25000000 1.0
O O30 1 0.00000000 0.52037400 0.25000000 1.0
O O31 1 0.00000000 0.01427200 0.75000000 1.0
|
[
[
0.6587407027821787,
4.821423163961528,
1.4661651118114876
],
[
-0.9589751836536119,
2.431980483000516,
4.380791518696434
],
[
1.638429922417652,
2.4175368755557054,
0.011687792060944224
],
[
5.207318740658282,
0.0021517928734312948,
2.920999139919565
],
[
5.179100106752123,
0.025487865698558446,
5.839659629938796
],
[
1.6712185357191827,
2.399582702658959,
2.931882135487758
],
[
2.610216338899359,
0.0061459072856892795,
4.383588665891736
],
[
4.240535513511412,
2.4170098071889545,
1.4686999882903031
],
[
2.5400485337915293,
3.481156004168983,
1.550409342917971
],
[
0.9822843605712301,
1.183341015699335,
4.301385187309444
],
[
0.6505440708475925,
1.234162011429148,
1.37851963926833
],
[
2.3707415320883456,
3.7698395689706583,
4.4691575093017075
],
[
-0.29805361782127043,
3.7209285916341157,
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],
[
3.319404224918253,
1.2760276804138035,
2.9274183397958815
],
[
-0.0067079421395477064,
3.52365512229166,
2.920604069097058
],
[
3.523498176345701,
1.137993794200363,
5.845297802789105
]
] |
[
[
5.208758336723791,
0,
0.007960695217416242
],
[
-1.9357840227668661,
4.835489603217288,
0.0020366125775686406
],
[
0,
0,
5.839636480000001
]
] |
[
3,
3,
3,
3,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.262333
| 1.3273
| 0.021913
| 20
| 20
|
[
"Cr",
"Li",
"Mn",
"O"
] |
mp-568631
|
mp-568631
|
Lu3Mn3Ga2Si
|
# generated using pymatgen
data_Lu3Mn3Ga2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95361008
_cell_length_b 6.95361008
_cell_length_c 3.85348600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Mn3Ga2Si
_chemical_formula_sum 'Lu3 Mn3 Ga2 Si1'
_cell_volume 161.36341715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40812100 0.40812100 0.50000000 1
Lu Lu1 1 0.00000000 0.59187900 0.50000000 1
Lu Lu2 1 0.59187900 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.22149200 0.00000000 1
Mn Mn4 1 0.22149200 0.00000000 0.00000000 1
Mn Mn5 1 0.77850800 0.77850800 0.00000000 1
Ga Ga6 1 0.66666700 0.33333300 0.00000000 1
Ga Ga7 1 0.33333300 0.66666700 0.00000000 1
Si Si8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Lu3Mn3Ga2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95361008
_cell_length_b 6.95361008
_cell_length_c 3.85348600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Mn3Ga2Si
_chemical_formula_sum 'Lu3 Mn3 Ga2 Si1'
_cell_volume 161.36341839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40812100 0.40812100 0.50000000 1.0
Lu Lu1 1 0.00000000 0.59187900 0.50000000 1.0
Lu Lu2 1 0.59187900 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.22149200 0.00000000 1.0
Mn Mn4 1 0.22149200 0.00000000 0.00000000 1.0
Mn Mn5 1 0.77850800 0.77850800 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
Si Si8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9267430000000014,
3.564297072900011,
4.895762237008469
],
[
1.926743,
5.6053663438296916e-18,
4.11569578054032
],
[
1.926743000000001,
2.45770585827344,
1.4189571823300862
],
[
3.853486,
9.620192693403886e-17,
1.54016900383936
],
[
1.7949009470491584e-15,
4.688177457941982,
2.7067206002666633
],
[
5.106642456645434e-16,
1.3338254732314703,
-0.7700844842271479
],
[
7.685217309045674e-16,
2.0073343103911507,
3.4768050666262917
],
[
3.8534860000000015,
4.0146686207823015,
5.32525833993582e-8
],
[
1.926743,
0,
1.1797898238647844e-16
]
] |
[
[
3.853486,
0,
2.3595796477295687e-16
],
[
2.305565192713702e-15,
6.022002931173452,
-3.476804960121125
],
[
0,
0,
6.95361008
]
] |
[
71,
71,
71,
25,
25,
25,
31,
31,
14
] |
[
1,
1,
1
] | -0.380076
| 0
| 0.071836
| 189
| 189
|
[
"Lu",
"Mn",
"Ga",
"Si"
] |
mp-753402
|
mp-753402
|
LiV5O7F
|
# generated using pymatgen
data_LiV5O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01960460
_cell_length_b 6.01960460
_cell_length_c 6.01960416
_cell_angle_alpha 61.39300885
_cell_angle_beta 61.39300885
_cell_angle_gamma 61.39301534
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV5O7F
_chemical_formula_sum 'Li1 V5 O7 F1'
_cell_volume 159.06363030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24154500 0.24154500 0.24154500 1
V V1 1 0.00924100 0.00924100 0.00924100 1
V V2 1 0.62006100 0.62006100 0.62006100 1
V V3 1 0.63210000 0.12884000 0.63210000 1
V V4 1 0.12884000 0.63210000 0.63210000 1
V V5 1 0.63210000 0.63210000 0.12884000 1
O O6 1 0.84330800 0.37486300 0.37486300 1
O O7 1 0.37486300 0.37486300 0.84330800 1
O O8 1 0.37486300 0.84330800 0.37486300 1
O O9 1 0.87309500 0.87309500 0.87309500 1
O O10 1 0.86834600 0.40414400 0.86834600 1
O O11 1 0.40414400 0.86834600 0.86834600 1
O O12 1 0.86834600 0.86834600 0.40414400 1
F F13 1 0.37913800 0.37913800 0.37913800 1
|
# generated using pymatgen
data_LiV5O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14590160
_cell_length_b 6.14590160
_cell_length_c 14.58781771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV5O7F
_chemical_formula_sum 'Li3 V15 O21 F3'
_cell_volume 477.19091258
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.90821167 1.0
Li Li1 1 0.00000000 0.00000000 0.24154500 1.0
Li Li2 1 0.66666667 0.33333333 0.57487833 1.0
V V3 1 0.33333333 0.66666667 0.67590767 1.0
V V4 1 0.33333333 0.66666667 0.28672767 1.0
V V5 1 0.50108667 0.49891333 0.13101333 1.0
V V6 1 0.99782667 0.49891333 0.13101333 1.0
V V7 1 0.50108667 0.00217333 0.13101333 1.0
V V8 1 0.00000000 0.00000000 0.00924100 1.0
V V9 1 0.00000000 0.00000000 0.62006100 1.0
V V10 1 0.16775333 0.83224667 0.46434667 1.0
V V11 1 0.66449333 0.83224667 0.46434667 1.0
V V12 1 0.16775333 0.33550667 0.46434667 1.0
V V13 1 0.66666667 0.33333333 0.34257433 1.0
V V14 1 0.66666667 0.33333333 0.95339433 1.0
V V15 1 0.83442000 0.16558000 0.79768000 1.0
V V16 1 0.33116000 0.16558000 0.79768000 1.0
V V17 1 0.83442000 0.66884000 0.79768000 1.0
O O18 1 0.64563000 0.82281500 0.19767800 1.0
O O19 1 0.17718500 0.35437000 0.19767800 1.0
O O20 1 0.17718500 0.82281500 0.19767800 1.0
O O21 1 0.33333333 0.66666667 0.53976167 1.0
O O22 1 0.48806733 0.51193267 0.38027867 1.0
O O23 1 0.02386533 0.51193267 0.38027867 1.0
O O24 1 0.48806733 0.97613467 0.38027867 1.0
O O25 1 0.31229667 0.15614833 0.53101133 1.0
O O26 1 0.84385167 0.68770333 0.53101133 1.0
O O27 1 0.84385167 0.15614833 0.53101133 1.0
O O28 1 0.00000000 0.00000000 0.87309500 1.0
O O29 1 0.15473400 0.84526600 0.71361200 1.0
O O30 1 0.69053200 0.84526600 0.71361200 1.0
O O31 1 0.15473400 0.30946800 0.71361200 1.0
O O32 1 0.97896333 0.48948167 0.86434467 1.0
O O33 1 0.51051833 0.02103667 0.86434467 1.0
O O34 1 0.51051833 0.48948167 0.86434467 1.0
O O35 1 0.66666667 0.33333333 0.20642833 1.0
O O36 1 0.82140067 0.17859933 0.04694533 1.0
O O37 1 0.35719867 0.17859933 0.04694533 1.0
O O38 1 0.82140067 0.64280133 0.04694533 1.0
F F39 1 0.33333333 0.66666667 0.04580467 1.0
F F40 1 0.00000000 0.00000000 0.37913800 1.0
F F41 1 0.66666667 0.33333333 0.71247133 1.0
|
[
[
5.306025127175643,
3.792343013945235,
8.937607402039259
],
[
6.9311853029849,
4.953883845651182,
11.675069677221474
],
[
2.6579900993387704,
1.8997290707759047,
4.477187992330982
],
[
5.233374928277198,
1.8395329911866256,
5.785807027877607
],
[
3.43488290386611,
4.355878120690787,
5.785807027877606
],
[
2.5737672561825278,
1.839532991186625,
7.3647468236390905
],
[
3.571809987634784,
0.7834740512503789,
6.016449638852921
],
[
4.373354556205972,
3.1257410587426846,
4.546739245367469
],
[
1.8977357588559187,
3.1257410587426837,
6.0164496388529205
],
[
0.8878062887900081,
0.6345363801210616,
1.4954441164680734
],
[
3.374225069633541,
0.6582818059844623,
2.889320152766493
],
[
1.7153139805033197,
2.979333432988578,
2.889320152766493
],
[
0.9210295035212145,
0.6582818059844628,
4.345718457960771
],
[
4.343447366697463,
3.1043656753849165,
7.316216264438759
]
] |
[
[
5.2847587173522035,
0,
2.882180570281994
],
[
1.7110750858076984,
5.000089674331681,
2.882180570281993
],
[
0,
0,
6.01960416
]
] |
[
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.510212
| 0.7977
| 0.054189
| 160
| 160
|
[
"F",
"Li",
"O",
"V"
] |
mp-1186418
|
mp-1186418
|
PaTi3
|
# generated using pymatgen
data_PaTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74033780
_cell_length_b 4.74033780
_cell_length_c 4.74033780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTi3
_chemical_formula_sum 'Pa1 Ti3'
_cell_volume 75.32044437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PaTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70385001
_cell_length_b 6.70385001
_cell_length_c 6.70385001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTi3
_chemical_formula_sum 'Pa4 Ti12'
_cell_volume 301.28177843
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti8 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti9 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti10 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti11 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti12 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti13 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti14 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.105252957319638,
2.902852204606844,
7.110506699999998
],
[
1.3684176524398786,
0.9676174015356133,
2.3701688999999995
],
[
2.7368353048797585,
1.9352348030712285,
4.7403378
]
] |
[
[
4.105252957319638,
0,
2.3701688999999995
],
[
1.3684176524398786,
3.8704696061424597,
2.3701688999999995
],
[
0,
0,
4.7403378
]
] |
[
91,
22,
22,
22
] |
[
1,
1,
1
] | 0.053568
| 0
| 0.053568
| 225
| 225
|
[
"Pa",
"Ti"
] |
mp-1183546
|
mp-1183546
|
CaTbRh2
|
# generated using pymatgen
data_CaTbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84976398
_cell_length_b 4.84976398
_cell_length_c 4.84976398
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTbRh2
_chemical_formula_sum 'Ca1 Tb1 Rh2'
_cell_volume 80.65788206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaTbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85860199
_cell_length_b 6.85860199
_cell_length_c 6.85860199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTbRh2
_chemical_formula_sum 'Ca4 Tb4 Rh8'
_cell_volume 322.63152753
_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 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8000125393591513,
1.9799078539882198,
4.84976398
],
[
0,
0,
0
],
[
1.4000062696795754,
0.9899539269941101,
2.4248819900000003
],
[
4.200018809038727,
2.9698617809823302,
7.274645970000001
]
] |
[
[
4.200018809038726,
0,
2.4248819900000003
],
[
1.4000062696795754,
3.9598157079764404,
2.4248819900000003
],
[
0,
0,
4.84976398
]
] |
[
20,
65,
45,
45
] |
[
1,
1,
1
] | -0.606526
| 0
| 0
| 225
| 225
|
[
"Ca",
"Rh",
"Tb"
] |
mp-568758
|
mp-568758
|
BiBr
|
# generated using pymatgen
data_BiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62199944
_cell_length_b 7.62199944
_cell_length_c 21.49375260
_cell_angle_alpha 71.74696069
_cell_angle_beta 71.74696069
_cell_angle_gamma 32.51887712
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBr
_chemical_formula_sum 'Bi8 Br8'
_cell_volume 634.52839271
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.82618300 0.82618300 0.99445600 1
Bi Bi1 1 0.17381700 0.17381700 0.00554400 1
Bi Bi2 1 0.82116800 0.82116800 0.50507500 1
Bi Bi3 1 0.79424400 0.79424400 0.14381700 1
Bi Bi4 1 0.20575600 0.20575600 0.85618300 1
Bi Bi5 1 0.17883200 0.17883200 0.49492500 1
Bi Bi6 1 0.92928200 0.92928200 0.35512300 1
Bi Bi7 1 0.07071800 0.07071800 0.64487700 1
Br Br8 1 0.85230600 0.85230600 0.81793500 1
Br Br9 1 0.54971700 0.54971700 0.38176700 1
Br Br10 1 0.55913600 0.55913600 0.88695900 1
Br Br11 1 0.44086400 0.44086400 0.11304100 1
Br Br12 1 0.45028300 0.45028300 0.61823300 1
Br Br13 1 0.31790800 0.31790800 0.31828100 1
Br Br14 1 0.68209200 0.68209200 0.68171900 1
Br Br15 1 0.14769400 0.14769400 0.18206500 1
|
# generated using pymatgen
data_BiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.63429600
_cell_length_b 4.26812400
_cell_length_c 21.49375260
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.04214147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBr
_chemical_formula_sum 'Bi16 Br16'
_cell_volume 1269.05678518
_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
Bi Bi0 1 0.67381700 0.50000000 0.99445600 1.0
Bi Bi1 1 0.32618300 0.50000000 0.00554400 1.0
Bi Bi2 1 0.67883200 0.50000000 0.50507500 1.0
Bi Bi3 1 0.20575600 0.00000000 0.14381700 1.0
Bi Bi4 1 0.79424400 0.00000000 0.85618300 1.0
Bi Bi5 1 0.32116800 0.50000000 0.49492500 1.0
Bi Bi6 1 0.57071800 0.50000000 0.35512300 1.0
Bi Bi7 1 0.42928200 0.50000000 0.64487700 1.0
Bi Bi8 1 0.17381700 0.00000000 0.99445600 1.0
Bi Bi9 1 0.82618300 0.00000000 0.00554400 1.0
Bi Bi10 1 0.17883200 0.00000000 0.50507500 1.0
Bi Bi11 1 0.70575600 0.50000000 0.14381700 1.0
Bi Bi12 1 0.29424400 0.50000000 0.85618300 1.0
Bi Bi13 1 0.82116800 0.00000000 0.49492500 1.0
Bi Bi14 1 0.07071800 0.00000000 0.35512300 1.0
Bi Bi15 1 0.92928200 0.00000000 0.64487700 1.0
Br Br16 1 0.64769400 0.50000000 0.81793500 1.0
Br Br17 1 0.45028300 0.00000000 0.38176700 1.0
Br Br18 1 0.94086400 0.50000000 0.88695900 1.0
Br Br19 1 0.05913600 0.50000000 0.11304100 1.0
Br Br20 1 0.54971700 0.00000000 0.61823300 1.0
Br Br21 1 0.18209200 0.50000000 0.31828100 1.0
Br Br22 1 0.81790800 0.50000000 0.68171900 1.0
Br Br23 1 0.35230600 0.50000000 0.18206500 1.0
Br Br24 1 0.14769400 0.00000000 0.81793500 1.0
Br Br25 1 0.95028300 0.50000000 0.38176700 1.0
Br Br26 1 0.44086400 0.00000000 0.88695900 1.0
Br Br27 1 0.55913600 0.00000000 0.11304100 1.0
Br Br28 1 0.04971700 0.50000000 0.61823300 1.0
Br Br29 1 0.68209200 0.00000000 0.31828100 1.0
Br Br30 1 0.31790800 0.00000000 0.68171900 1.0
Br Br31 1 0.85230600 0.00000000 0.18206500 1.0
|
[
[
4.252499792046844,
2.5839654793865523,
20.803908491279024
],
[
2.103214244548786,
4.732360790614838,
0.40547859534413616
],
[
5.285436691781175,
6.237819298214215,
10.968605887534547
],
[
3.9364767051707252,
1.958543960848022,
3.3813537793124695
],
[
2.4192373314249056,
5.357782309153369,
17.82803330731069
],
[
1.0702773448144547,
1.0785069717871745,
10.240781199088616
],
[
5.604452298237841,
5.752922458343601,
7.931038901956478
],
[
0.7512617383577893,
1.5634038116577866,
13.278348184666685
],
[
4.6257226617432226,
3.493201926590974,
17.250196872451315
],
[
3.4285781458886744,
3.7957027525504508,
8.21740525915564
],
[
4.473301735827159,
7.278054567283011,
18.701501332494285
],
[
1.8824123007684708,
0.03827170271837797,
2.507885754128878
],
[
2.9271358907069565,
3.52062351745094,
12.991981827467521
],
[
1.4463472975539835,
0.3358413247718748,
6.659960544583526
],
[
4.909366739041649,
6.980484945229518,
14.549426542039635
],
[
1.7299913748524092,
3.8231243434104165,
3.9591902141718447
]
] |
[
[
4.24477842735293,
0,
0.4458010541678515
],
[
2.1109356092427003,
7.316326270001389,
0.33195817188163357
],
[
0,
0,
20.431627860573673
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.742969
| 0.7864
| 0.038486
| 12
| 12
|
[
"Bi",
"Br"
] |
mp-11525
|
mp-11525
|
TmNi
|
# generated using pymatgen
data_TmNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10291400
_cell_length_b 5.36575800
_cell_length_c 6.94964800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi
_chemical_formula_sum 'Tm4 Ni4'
_cell_volume 152.99819378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.13351200 0.18001800 1
Tm Tm1 1 0.75000000 0.86648800 0.81998200 1
Tm Tm2 1 0.75000000 0.63351200 0.31998200 1
Tm Tm3 1 0.25000000 0.36648800 0.68001800 1
Ni Ni4 1 0.25000000 0.62818900 0.03720700 1
Ni Ni5 1 0.75000000 0.37181100 0.96279300 1
Ni Ni6 1 0.75000000 0.12818900 0.46279300 1
Ni Ni7 1 0.25000000 0.87181100 0.53720700 1
|
# generated using pymatgen
data_TmNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10291400
_cell_length_b 5.36575800
_cell_length_c 6.94964800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi
_chemical_formula_sum 'Tm4 Ni4'
_cell_volume 152.99819378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.13351200 0.18001800 1.0
Tm Tm1 1 0.75000000 0.86648800 0.81998200 1.0
Tm Tm2 1 0.75000000 0.63351200 0.31998200 1.0
Tm Tm3 1 0.25000000 0.36648800 0.68001800 1.0
Ni Ni4 1 0.25000000 0.62818900 0.03720700 1.0
Ni Ni5 1 0.75000000 0.37181100 0.96279300 1.0
Ni Ni6 1 0.75000000 0.12818900 0.46279300 1.0
Ni Ni7 1 0.25000000 0.87181100 0.53720700 1.0
|
[
[
1.0257285,
0.716393082096,
1.2510617336640002
],
[
3.0771854999999997,
4.649364917904,
5.698586266336
],
[
3.0771855,
3.3992720820959996,
2.223762266336
],
[
1.0257284999999998,
1.9664859179039997,
4.7258857336640006
],
[
1.0257284999999998,
3.3707101522619998,
0.2585755531360002
],
[
3.0771855,
1.9950478477379998,
6.691072446864
],
[
3.0771855,
0.687831152262,
3.2162484468640002
],
[
1.0257284999999998,
4.677926847738,
3.733399553136
]
] |
[
[
4.102914,
0,
2.512310248638432e-16
],
[
-3.2855791798496515e-16,
5.365758,
3.2855791798496515e-16
],
[
0,
0,
6.949648
]
] |
[
69,
69,
69,
69,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.50124
| 0
| 0
| 62
| 62
|
[
"Ni",
"Tm"
] |
mp-758714
|
mp-758714
|
Li2MnNi3O8
|
# generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67736350
_cell_length_b 5.86612058
_cell_length_c 5.70315141
_cell_angle_alpha 118.59295821
_cell_angle_beta 60.92682683
_cell_angle_gamma 89.30776104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnNi3O8
_chemical_formula_sum 'Li2 Mn1 Ni3 O8'
_cell_volume 138.15553270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999800 0.49999700 0.50001100 1
Li Li1 1 0.50000400 0.49999800 0.49999000 1
Mn Mn2 1 0.99999800 0.00001100 0.00000400 1
Ni Ni3 1 0.00000100 0.00000500 0.50000000 1
Ni Ni4 1 0.50000000 0.99999600 0.99999600 1
Ni Ni5 1 0.50000100 0.00000400 0.50000100 1
O O6 1 0.27379500 0.19673100 0.44846000 1
O O7 1 0.25885000 0.20799000 0.98830100 1
O O8 1 0.78353100 0.20829800 0.45843900 1
O O9 1 0.74115100 0.21565400 0.00580000 1
O O10 1 0.25885900 0.78434200 0.99419800 1
O O11 1 0.21646600 0.79170100 0.54156500 1
O O12 1 0.74114600 0.79200500 0.01170300 1
O O13 1 0.72620700 0.80327500 0.55154000 1
|
# generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67736350
_cell_length_b 5.70315141
_cell_length_c 5.90551822
_cell_angle_alpha 91.32872627
_cell_angle_beta 118.69128726
_cell_angle_gamma 119.07317317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnNi3O8
_chemical_formula_sum 'Li2 Mn1 Ni3 O8'
_cell_volume 138.15553281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 1.0
Li Li1 1 0.00000000 1.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.47052600 0.74827100 0.19673100 1.0
O O7 1 0.46684000 0.21968900 0.20799000 1.0
O O8 1 0.99182900 0.74985900 0.20829800 1.0
O O9 1 0.95680500 0.20985400 0.21565400 1.0
O O10 1 0.04319500 0.79014600 0.78434600 1.0
O O11 1 0.00817100 0.25014100 0.79170200 1.0
O O12 1 0.53316000 0.78031100 0.79201000 1.0
O O13 1 0.52947400 0.25172900 0.80326900 1.0
|
[
[
-1.4022651401328383,
2.0743491210494818,
1.5682941714680048
],
[
1.43623426229378,
2.074262000303054,
1.5340620772450915
],
[
1.3593312272632876e-7,
0.00001659442789162199,
0.00005347239674584736
],
[
4.2746978180326884,
2.074303486372781,
-1.433280340115032
],
[
0.03399449851566737,
4.148590378317672,
3.1023756248345076
],
[
1.436220443737017,
2.0743076349797547,
-1.3989932456094711
],
[
2.864926686350791,
1.8604842829974755,
-0.11980682609916646
],
[
1.4357893091601441,
4.100072419771413,
-1.5282471201449852
],
[
-0.0568046788522862,
1.9018832319785033,
-0.044226962623128724
],
[
1.4532065583609164,
0.024061920441924296,
1.2314668244386282
],
[
1.4192001314851583,
4.124536755089694,
1.8366083373733846
],
[
2.92926834208944,
2.246740335194951,
3.11230245448863
],
[
1.436680031026149,
0.04855114740204154,
4.596299078936786
],
[
0.0075198101058214575,
2.288122689748088,
3.187934641512501
]
] |
[
[
5.676949139608764,
0,
-0.06859138012571922
],
[
-2.804491289253872,
4.148606972745563,
-2.7294367183671864
],
[
0,
0,
5.8661205800000005
]
] |
[
3,
3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.404671
| 0
| 0.060892
| 2
| 2
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-605735
|
mp-605735
|
Sr3In4Pb
|
# generated using pymatgen
data_Sr3In4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60081547
_cell_length_b 6.60081547
_cell_length_c 16.94866800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.91482278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3In4Pb
_chemical_formula_sum 'Sr6 In8 Pb2'
_cell_volume 522.95031780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08834300 0.91165700 0.38893200 1
Sr Sr1 1 0.63609700 0.36390300 0.75000000 1
Sr Sr2 1 0.36390300 0.63609700 0.25000000 1
Sr Sr3 1 0.91165700 0.08834300 0.61106800 1
Sr Sr4 1 0.91165700 0.08834300 0.88893200 1
Sr Sr5 1 0.08834300 0.91165700 0.11106800 1
In In6 1 0.20697400 0.79302600 0.90289800 1
In In7 1 0.79302600 0.20697400 0.40289800 1
In In8 1 0.38694800 0.61305200 0.46404200 1
In In9 1 0.61305200 0.38694800 0.96404200 1
In In10 1 0.20697400 0.79302600 0.59710200 1
In In11 1 0.61305200 0.38694800 0.53595800 1
In In12 1 0.38694800 0.61305200 0.03595800 1
In In13 1 0.79302600 0.20697400 0.09710200 1
Pb Pb14 1 0.34591100 0.65408900 0.75000000 1
Pb Pb15 1 0.65408900 0.34591100 0.25000000 1
|
# generated using pymatgen
data_Sr3In4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06111000
_cell_length_b 12.19295801
_cell_length_c 16.94866800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3In4Pb
_chemical_formula_sum 'Sr12 In16 Pb4'
_cell_volume 1045.90063715
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.41165700 0.88893200 1.0
Sr Sr1 1 0.00000000 0.36390300 0.25000000 1.0
Sr Sr2 1 0.50000000 0.13609700 0.75000000 1.0
Sr Sr3 1 0.00000000 0.08834300 0.11106800 1.0
Sr Sr4 1 0.00000000 0.08834300 0.38893200 1.0
Sr Sr5 1 0.50000000 0.41165700 0.61106800 1.0
Sr Sr6 1 0.00000000 0.91165700 0.88893200 1.0
Sr Sr7 1 0.50000000 0.86390300 0.25000000 1.0
Sr Sr8 1 0.00000000 0.63609700 0.75000000 1.0
Sr Sr9 1 0.50000000 0.58834300 0.11106800 1.0
Sr Sr10 1 0.50000000 0.58834300 0.38893200 1.0
Sr Sr11 1 0.00000000 0.91165700 0.61106800 1.0
In In12 1 0.50000000 0.29302600 0.40289800 1.0
In In13 1 0.00000000 0.20697400 0.90289800 1.0
In In14 1 0.50000000 0.11305200 0.96404200 1.0
In In15 1 0.00000000 0.38694800 0.46404200 1.0
In In16 1 0.50000000 0.29302600 0.09710200 1.0
In In17 1 0.00000000 0.38694800 0.03595800 1.0
In In18 1 0.50000000 0.11305200 0.53595800 1.0
In In19 1 0.00000000 0.20697400 0.59710200 1.0
In In20 1 0.00000000 0.79302600 0.40289800 1.0
In In21 1 0.50000000 0.70697400 0.90289800 1.0
In In22 1 0.00000000 0.61305200 0.96404200 1.0
In In23 1 0.50000000 0.88694800 0.46404200 1.0
In In24 1 0.00000000 0.79302600 0.09710200 1.0
In In25 1 0.50000000 0.88694800 0.03595800 1.0
In In26 1 0.00000000 0.61305200 0.53595800 1.0
In In27 1 0.50000000 0.70697400 0.59710200 1.0
Pb Pb28 1 0.50000000 0.15408900 0.25000000 1.0
Pb Pb29 1 0.00000000 0.34591100 0.75000000 1.0
Pb Pb30 1 0.00000000 0.65408900 0.25000000 1.0
Pb Pb31 1 0.50000000 0.84591100 0.75000000 1.0
|
[
[
2.530555001892315,
5.019316515048779,
10.356788657424001
],
[
1.003669773087689e-15,
4.4370539982942,
4.237167000000001
],
[
2.5305550018923135,
1.6594250061303308,
12.711501000000002
],
[
2.519044757106357e-16,
1.0771624893757519,
6.591879342576004
],
[
2.519044757106357e-16,
1.0771624893757519,
1.8824546574239993
],
[
2.530555001892315,
5.019316515048779,
15.066213342576004
],
[
2.530555001892314,
3.5728537135010052,
1.645749560136002
],
[
4.808681554253611e-16,
2.5236252909235253,
10.120083560136
],
[
2.5305550018923135,
1.3784382888164044,
9.083774203944003
],
[
8.590012413908379e-16,
4.718040715608127,
0.6094402039440036
],
[
2.530555001892314,
3.5728537135010052,
6.828584439864003
],
[
8.590012413908379e-16,
4.718040715608127,
7.864893796056003
],
[
2.5305550018923135,
1.3784382888164044,
16.339227796056
],
[
4.808681554253611e-16,
2.5236252909235253,
15.302918439864001
],
[
2.530555001892314,
1.878800706625543,
4.237167000000001
],
[
6.520702466318785e-16,
4.2176782977989875,
12.711501000000002
]
] |
[
[
5.061110003784628,
0,
1.433695779585856e-15
],
[
-2.5305550018923126,
6.0964790044245305,
4.0418337685489157e-16
],
[
0,
0,
16.948668
]
] |
[
38,
38,
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
82,
82
] |
[
1,
1,
1
] | -0.457772
| 0
| 0.013731
| 63
| 63
|
[
"In",
"Pb",
"Sr"
] |
mp-1206601
|
mp-1206601
|
Dy(AlGe)2
|
# generated using pymatgen
data_Dy(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29229654
_cell_length_b 4.29229654
_cell_length_c 6.58722200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000832
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(AlGe)2
_chemical_formula_sum 'Dy1 Al2 Ge2'
_cell_volume 105.10232707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.35553200 1
Al Al2 1 0.33333300 0.66666700 0.64446800 1
Ge Ge3 1 0.66666700 0.33333300 0.74256200 1
Ge Ge4 1 0.33333300 0.66666700 0.25743800 1
|
# generated using pymatgen
data_Dy(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29229654
_cell_length_b 4.29229654
_cell_length_c 6.58722200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(AlGe)2
_chemical_formula_sum 'Dy1 Al2 Ge2'
_cell_volume 105.10233589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.35553200 1.0
Al Al2 1 0.33333333 0.66666667 0.64446800 1.0
Ge Ge3 1 0.66666667 0.33333333 0.74256200 1.0
Ge Ge4 1 0.33333333 0.66666667 0.25743800 1.0
|
[
[
0,
0,
0
],
[
-1.12104014960663e-15,
2.4781586666924196,
4.245253787896001
],
[
2.14614800010735,
1.2390793333462096,
2.3419682121040006
],
[
-1.12104014960663e-15,
2.4781586666924196,
1.6958012572359995
],
[
2.14614800010735,
1.2390793333462096,
4.891420742764001
]
] |
[
[
4.2922960002147,
0,
1.215908497471761e-15
],
[
-2.1461480001073507,
3.717238000038629,
2.6282736093511296e-16
],
[
0,
0,
6.587222
]
] |
[
66,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.411288
| 0
| 0
| 164
| 164
|
[
"Al",
"Dy",
"Ge"
] |
mp-1226170
|
mp-1226170
|
CrRh
|
# generated using pymatgen
data_CrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67295754
_cell_length_b 2.67295754
_cell_length_c 4.21938600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998861
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrRh
_chemical_formula_sum 'Cr1 Rh1'
_cell_volume 26.10742621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Rh Rh1 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_CrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67295754
_cell_length_b 2.67295754
_cell_length_c 4.21938600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrRh
_chemical_formula_sum 'Cr1 Rh1'
_cell_volume 26.10742321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Rh Rh1 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
4.9110419428314865e-17,
1.543232666690557,
2.1096930000000005
],
[
1.3364790000878972,
0.7716163333452781,
4.219386000000001
]
] |
[
[
2.6729580001757944,
0,
7.57187376088766e-16
],
[
-1.3364790000878972,
2.314849000035835,
1.6367144478088917e-16
],
[
0,
0,
4.219386
]
] |
[
24,
45
] |
[
1,
1,
1
] | 0.003828
| 0
| 0.076178
| 187
| 187
|
[
"Cr",
"Rh"
] |
mp-1189645
|
mp-1189645
|
Tb7RhBr12
|
# generated using pymatgen
data_Tb7RhBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31381206
_cell_length_b 9.31381206
_cell_length_c 9.31381192
_cell_angle_alpha 107.17819911
_cell_angle_beta 107.17819911
_cell_angle_gamma 107.17820076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RhBr12
_chemical_formula_sum 'Tb7 Rh1 Br12'
_cell_volume 669.56748641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31063500 0.10282700 0.02611200 1
Tb Tb1 1 0.02611200 0.31063500 0.10282700 1
Tb Tb2 1 0.10282700 0.02611200 0.31063500 1
Tb Tb3 1 0.68936500 0.89717300 0.97388800 1
Tb Tb4 1 0.97388800 0.68936500 0.89717300 1
Tb Tb5 1 0.89717300 0.97388800 0.68936500 1
Tb Tb6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.67996000 0.21959900 0.07228900 1
Br Br9 1 0.07228900 0.67996000 0.21959900 1
Br Br10 1 0.21959900 0.07228900 0.67996000 1
Br Br11 1 0.32004000 0.78040100 0.92771100 1
Br Br12 1 0.92771100 0.32004000 0.78040100 1
Br Br13 1 0.78040100 0.92771100 0.32004000 1
Br Br14 1 0.46814300 0.17039900 0.39031000 1
Br Br15 1 0.39031000 0.46814300 0.17039900 1
Br Br16 1 0.17039900 0.39031000 0.46814300 1
Br Br17 1 0.53185700 0.82960100 0.60969000 1
Br Br18 1 0.60969000 0.53185700 0.82960100 1
Br Br19 1 0.82960100 0.60969000 0.53185700 1
|
# generated using pymatgen
data_Tb7RhBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.99115586
_cell_length_b 14.99115586
_cell_length_c 10.32083281
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RhBr12
_chemical_formula_sum 'Tb21 Rh3 Br36'
_cell_volume 2008.70247034
_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
Tb Tb0 1 0.16411033 0.12041267 0.14652467 1.0
Tb Tb1 1 0.87958733 0.04369767 0.14652467 1.0
Tb Tb2 1 0.95630233 0.83588967 0.14652467 1.0
Tb Tb3 1 0.83588967 0.87958733 0.85347533 1.0
Tb Tb4 1 0.12041267 0.95630233 0.85347533 1.0
Tb Tb5 1 0.04369767 0.16411033 0.85347533 1.0
Tb Tb6 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.83077700 0.45374600 0.47985800 1.0
Tb Tb8 1 0.54625400 0.37703100 0.47985800 1.0
Tb Tb9 1 0.62296900 0.16922300 0.47985800 1.0
Tb Tb10 1 0.50255633 0.21292067 0.18680867 1.0
Tb Tb11 1 0.78707933 0.28963567 0.18680867 1.0
Tb Tb12 1 0.71036433 0.49744367 0.18680867 1.0
Tb Tb13 1 0.66666667 0.33333333 0.83333333 1.0
Tb Tb14 1 0.49744367 0.78707933 0.81319133 1.0
Tb Tb15 1 0.21292067 0.71036433 0.81319133 1.0
Tb Tb16 1 0.28963567 0.50255633 0.81319133 1.0
Tb Tb17 1 0.16922300 0.54625400 0.52014200 1.0
Tb Tb18 1 0.45374600 0.62296900 0.52014200 1.0
Tb Tb19 1 0.37703100 0.83077700 0.52014200 1.0
Tb Tb20 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh21 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh22 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh23 1 0.33333333 0.66666667 0.66666667 1.0
Br Br24 1 0.35601067 0.25166033 0.32394933 1.0
Br Br25 1 0.74833967 0.10435033 0.32394933 1.0
Br Br26 1 0.89564967 0.64398933 0.32394933 1.0
Br Br27 1 0.64398933 0.74833967 0.67605067 1.0
Br Br28 1 0.25166033 0.89564967 0.67605067 1.0
Br Br29 1 0.10435033 0.35601067 0.67605067 1.0
Br Br30 1 0.12519233 0.95264067 0.34295067 1.0
Br Br31 1 0.04735933 0.17255167 0.34295067 1.0
Br Br32 1 0.82744833 0.87480767 0.34295067 1.0
Br Br33 1 0.87480767 0.04735933 0.65704933 1.0
Br Br34 1 0.95264067 0.82744833 0.65704933 1.0
Br Br35 1 0.17255167 0.12519233 0.65704933 1.0
Br Br36 1 0.02267733 0.58499367 0.65728267 1.0
Br Br37 1 0.41500633 0.43768367 0.65728267 1.0
Br Br38 1 0.56231633 0.97732267 0.65728267 1.0
Br Br39 1 0.31065600 0.08167300 0.00938400 1.0
Br Br40 1 0.91832700 0.22898300 0.00938400 1.0
Br Br41 1 0.77101700 0.68934400 0.00938400 1.0
Br Br42 1 0.79185900 0.28597400 0.67628400 1.0
Br Br43 1 0.71402600 0.50588500 0.67628400 1.0
Br Br44 1 0.49411500 0.20814100 0.67628400 1.0
Br Br45 1 0.54147433 0.38069267 0.99038267 1.0
Br Br46 1 0.61930733 0.16078167 0.99038267 1.0
Br Br47 1 0.83921833 0.45852567 0.99038267 1.0
Br Br48 1 0.68934400 0.91832700 0.99061600 1.0
Br Br49 1 0.08167300 0.77101700 0.99061600 1.0
Br Br50 1 0.22898300 0.31065600 0.99061600 1.0
Br Br51 1 0.97732267 0.41500633 0.34271733 1.0
Br Br52 1 0.58499367 0.56231633 0.34271733 1.0
Br Br53 1 0.43768367 0.02267733 0.34271733 1.0
Br Br54 1 0.45852567 0.61930733 0.00961733 1.0
Br Br55 1 0.38069267 0.83921833 0.00961733 1.0
Br Br56 1 0.16078167 0.54147433 0.00961733 1.0
Br Br57 1 0.20814100 0.71402600 0.32371600 1.0
Br Br58 1 0.28597400 0.49411500 0.32371600 1.0
Br Br59 1 0.50588500 0.79185900 0.32371600 1.0
|
[
[
5.412295313110219,
5.569389520484918,
4.706386934280259
],
[
2.501997878079097,
7.868054834994548,
3.780851488108184
],
[
5.319892789784548,
7.248273272159184,
1.2737320199712268
],
[
-0.2435515255632004,
2.509624529379694,
-0.8941422365777402
],
[
2.6667459094679224,
0.21095921487006405,
0.03139320959433532
],
[
-0.15114900223752908,
0.8307407777054285,
2.5385126777312914
],
[
2.5843718937735094,
4.039507024932306,
1.9061223488512593
],
[
0,
0,
0
],
[
5.750649061305518,
2.5856076565186705,
5.613450702278988
],
[
-0.6121568887183816,
7.494990203213949,
3.836215134585468
],
[
5.344505877613924,
6.304870643528393,
-1.7178541287296976
],
[
-0.5819052737584998,
5.493406393345942,
-1.8012060045764693
],
[
5.7809006762654,
0.5840238466506643,
-0.023970436882949538
],
[
-0.17576209006690527,
1.774143406336219,
5.530098826432215
],
[
5.398457063043826,
4.296880175518844,
1.933461635837458
],
[
2.4587476467183604,
4.925694076061955,
4.586598903687909
],
[
2.3311542695735463,
6.702358134781733,
0.994437971861558
],
[
-0.2297132754968062,
3.782133874345769,
1.8787830618650612
],
[
2.709996140828659,
3.1533199738026574,
-0.7743542059853902
],
[
2.837589517973474,
1.3766559150828799,
2.8178067258409594
]
] |
[
[
8.898330439674453,
0,
-2.7507836111487403
],
[
-3.7295866521274337,
8.079014049864613,
-2.7507836111487403
],
[
0,
0,
9.31381192
]
] |
[
65,
65,
65,
65,
65,
65,
65,
45,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.943301
| 0.1695
| 0
| 148
| 148
|
[
"Br",
"Rh",
"Tb"
] |
mp-1219633
|
mp-1219633
|
RbLa2Ti2NbO10
|
# generated using pymatgen
data_RbLa2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88552900
_cell_length_b 3.88552900
_cell_length_c 15.46325700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLa2Ti2NbO10
_chemical_formula_sum 'Rb1 La2 Ti2 Nb1 O10'
_cell_volume 233.45398055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50886600 1
La La1 1 0.50000000 0.50000000 0.84336700 1
La La2 1 0.50000000 0.50000000 0.12944300 1
Ti Ti3 1 0.00000000 0.00000000 0.99758300 1
Ti Ti4 1 0.00000000 0.00000000 0.71048100 1
Nb Nb5 1 0.00000000 0.00000000 0.28561900 1
O O6 1 0.00000000 0.00000000 0.87677900 1
O O7 1 0.00000000 0.00000000 0.12969200 1
O O8 1 0.00000000 0.00000000 0.60067700 1
O O9 1 0.00000000 0.00000000 0.40146300 1
O O10 1 0.50000000 0.00000000 0.00786800 1
O O11 1 0.00000000 0.50000000 0.00786800 1
O O12 1 0.50000000 0.00000000 0.74712500 1
O O13 1 0.00000000 0.50000000 0.74712500 1
O O14 1 0.50000000 0.00000000 0.25302300 1
O O15 1 0.00000000 0.50000000 0.25302300 1
|
# generated using pymatgen
data_RbLa2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88552900
_cell_length_b 3.88552900
_cell_length_c 15.46325700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLa2Ti2NbO10
_chemical_formula_sum 'Rb1 La2 Ti2 Nb1 O10'
_cell_volume 233.45398055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50886600 1.0
La La1 1 0.50000000 0.50000000 0.84336700 1.0
La La2 1 0.50000000 0.50000000 0.12944300 1.0
Ti Ti3 1 0.00000000 0.00000000 0.99758300 1.0
Ti Ti4 1 0.00000000 0.00000000 0.71048100 1.0
Nb Nb5 1 0.00000000 0.00000000 0.28561900 1.0
O O6 1 0.00000000 0.00000000 0.87677900 1.0
O O7 1 0.00000000 0.00000000 0.12969200 1.0
O O8 1 0.00000000 0.00000000 0.60067700 1.0
O O9 1 0.00000000 0.00000000 0.40146300 1.0
O O10 1 0.50000000 0.00000000 0.00786800 1.0
O O11 1 0.00000000 0.50000000 0.00786800 1.0
O O12 1 0.50000000 0.00000000 0.74712500 1.0
O O13 1 0.00000000 0.50000000 0.74712500 1.0
O O14 1 0.50000000 0.00000000 0.25302300 1.0
O O15 1 0.00000000 0.50000000 0.25302300 1.0
|
[
[
1.9427644999999998,
1.9427645,
7.868725736562001
],
[
1.9427644999999998,
1.9427645,
13.041200666319
],
[
1.9427644999999998,
1.9427645,
2.0016103758510004
],
[
0,
0,
15.425882307831001
],
[
0,
0,
10.986350296617001
],
[
0,
0,
4.416600001083
],
[
0,
0,
13.557859009203
],
[
0,
0,
2.005460726844
],
[
0,
0,
9.288422824989
],
[
0,
0,
6.207925544991
],
[
1.9427645,
0,
0.12166490607600013
],
[
-1.189600163211054e-16,
1.9427645,
0.12166490607600013
],
[
1.9427645,
0,
11.552985886125
],
[
-1.189600163211054e-16,
1.9427645,
11.552985886125
],
[
1.9427645,
0,
3.9125596759110004
],
[
-1.189600163211054e-16,
1.9427645,
3.9125596759110004
]
] |
[
[
3.885529,
0,
2.379200326422108e-16
],
[
-2.379200326422108e-16,
3.885529,
2.379200326422108e-16
],
[
0,
0,
15.463257
]
] |
[
37,
57,
57,
22,
22,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.459168
| 1.6844
| 0.029542
| 99
| 99
|
[
"La",
"Nb",
"O",
"Rb",
"Ti"
] |
mp-1178476
|
mp-1178476
|
Cu3O4
|
# generated using pymatgen
data_Cu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95145238
_cell_length_b 5.95145238
_cell_length_c 5.95145238
_cell_angle_alpha 118.35600879
_cell_angle_beta 107.42083729
_cell_angle_gamma 103.04189786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3O4
_chemical_formula_sum 'Cu6 O8'
_cell_volume 159.10670113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.81288800 0.75000000 0.56288800 1
O O7 1 0.65347500 0.24450700 0.40896800 1
O O8 1 0.81288800 0.25000000 0.06288800 1
O O9 1 0.83553900 0.74450700 0.09103200 1
O O10 1 0.16446100 0.25549300 0.90896800 1
O O11 1 0.18711200 0.75000000 0.93711200 1
O O12 1 0.34652500 0.75549300 0.59103200 1
O O13 1 0.18711200 0.25000000 0.43711200 1
|
# generated using pymatgen
data_Cu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09872200
_cell_length_b 7.04493200
_cell_length_c 7.40632600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3O4
_chemical_formula_sum 'Cu12 O16'
_cell_volume 318.21340223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu6 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.25000000 0.31288800 0.50000000 1.0
O O13 1 0.00000000 0.40896800 0.24450700 1.0
O O14 1 0.75000000 0.31288800 0.50000000 1.0
O O15 1 0.00000000 0.09103200 0.74450700 1.0
O O16 1 0.50000000 0.40896800 0.75549300 1.0
O O17 1 0.75000000 0.18711200 0.00000000 1.0
O O18 1 0.50000000 0.09103200 0.25549300 1.0
O O19 1 0.25000000 0.18711200 0.00000000 1.0
O O20 1 0.75000000 0.81288800 0.00000000 1.0
O O21 1 0.50000000 0.90896800 0.74450700 1.0
O O22 1 0.25000000 0.81288800 0.00000000 1.0
O O23 1 0.50000000 0.59103200 0.24450700 1.0
O O24 1 0.00000000 0.90896800 0.25549300 1.0
O O25 1 0.25000000 0.68711200 0.50000000 1.0
O O26 1 0.00000000 0.59103200 0.75549300 1.0
O O27 1 0.75000000 0.68711200 0.50000000 1.0
|
[
[
1.147266125589947,
2.3539883590271176,
1.4133172327862402
],
[
1.147266125589947,
2.353988359027117,
-1.5624089572137598
],
[
2.2945322511798936,
4.707976718054233,
-0.14909172442752028
],
[
-0.5447018733396565,
4.707976718054234,
-2.233921767229245
],
[
0,
0,
0
],
[
-1.6919679989296035,
2.353988359027117,
-0.6715128100154848
],
[
0.658389637370717,
3.530982538540676,
2.8276455062419275
],
[
-0.23422815595762211,
3.5568434546529475,
-0.7645606759416456
],
[
-0.4888764882192307,
1.1769941795135581,
4.390054463455687
],
[
-0.3476496382545145,
1.2028550956258297,
1.55699327509742
],
[
2.6421818894344096,
3.5051216224284043,
1.269641190475059
],
[
2.7834087393991256,
3.530982538540676,
-1.5634199978832073
],
[
2.5287604071375176,
1.1511332634012867,
3.5911951415141266
],
[
1.6361426138091781,
1.1769941795135588,
-0.0010110406694472229
]
] |
[
[
5.678468249039101,
0,
-1.7817922943965503
],
[
-3.383935997859207,
4.707976718054234,
-1.3430256200309698
],
[
0,
0,
5.95145238
]
] |
[
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.836459
| 0
| 0.028003
| 72
| 72
|
[
"Cu",
"O"
] |
mp-1246366
|
mp-1246366
|
ZrCrAgS4
|
# generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14491313
_cell_length_b 6.12202297
_cell_length_c 6.56542107
_cell_angle_alpha 92.21634455
_cell_angle_beta 89.99909616
_cell_angle_gamma 90.00027733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrAgS4
_chemical_formula_sum 'Zr2 Cr2 Ag2 S8'
_cell_volume 286.96536695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76471100 0.50001400 0.49999700 1
Zr Zr1 1 0.48363700 0.00001000 0.49999500 1
Cr Cr2 1 0.24770200 0.49999900 0.50001200 1
Cr Cr3 1 0.00204400 0.99997500 0.49998900 1
Ag Ag4 1 0.00635800 0.00000100 0.99999600 1
Ag Ag5 1 0.49343200 0.99999300 0.99999600 1
S S6 1 0.01528700 0.31597300 0.28664800 1
S S7 1 0.49096700 0.33760200 0.28005200 1
S S8 1 0.23607100 0.81317100 0.28205800 1
S S9 1 0.75874000 0.83621400 0.27774200 1
S S10 1 0.23606500 0.18682000 0.71796000 1
S S11 1 0.75873700 0.16380200 0.72225500 1
S S12 1 0.49095900 0.66240700 0.71994100 1
S S13 1 0.01528800 0.68401900 0.71335800 1
|
# generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12202297
_cell_length_b 7.14491313
_cell_length_c 6.56542107
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.21634455
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrAgS4
_chemical_formula_sum 'Zr2 Cr2 Ag2 S8'
_cell_volume 286.96536674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.76471100 0.00000000 1.0
Zr Zr1 1 0.00000000 0.48363700 0.00000000 1.0
Cr Cr2 1 0.50000000 0.24770200 0.00000000 1.0
Cr Cr3 1 0.00000000 0.00204400 0.00000000 1.0
Ag Ag4 1 0.00000000 0.00635800 0.50000000 1.0
Ag Ag5 1 0.00000000 0.49343200 0.50000000 1.0
S S6 1 0.68404100 0.01528700 0.21334900 1.0
S S7 1 0.66241200 0.49096700 0.21994500 1.0
S S8 1 0.18684300 0.23607100 0.21793900 1.0
S S9 1 0.16380000 0.75874000 0.22225500 1.0
S S10 1 0.81315700 0.23607100 0.78206100 1.0
S S11 1 0.83620000 0.75874000 0.77774500 1.0
S S12 1 0.33758800 0.49096700 0.78005500 1.0
S S13 1 0.31595900 0.01528700 0.78665100 1.0
|
[
[
3.188049771075516,
3.280274502470829,
1.6811860671560608
],
[
0.12701430582675932,
3.2802876234901133,
3.689420564066235
],
[
3.1879541321764853,
3.2801760948262015,
5.375170457586201
],
[
6.248824528372888,
3.2803269865479643,
7.13039034522671
],
[
0.000007137637498588682,
0.000026242038568289835,
7.09948577276337
],
[
6.1219811313820225,
0.000026242038568289835,
3.6194139872047972
],
[
2.1155166276841797,
4.679952674057097,
7.035772087517612
],
[
2.249604610858471,
4.7232257956549635,
3.637081133905696
],
[
5.160539621958186,
4.710065413313345,
5.458304795656914
],
[
5.302705245330637,
4.738380572927715,
1.723881324741607
],
[
1.2153273116557874,
1.8503261393969095,
5.458283958638319
],
[
1.0733200708338604,
1.8221487504850182,
1.7238367962420655
],
[
4.126378866759764,
1.8373297697963376,
3.6371023589694578
],
[
4.26035947479635,
1.8805176047688588,
7.035731654646014
]
] |
[
[
6.122022969928284,
0,
0.00002963256010721011
],
[
0.2539036321577985,
6.560509641883807,
0.00010356941174669475
],
[
0,
0,
7.14491313
]
] |
[
40,
40,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.187364
| 0.6181
| 0.022763
| 3
| 3
|
[
"Ag",
"Cr",
"S",
"Zr"
] |
mp-865021
|
mp-865021
|
Be2RuPt
|
# generated using pymatgen
data_Be2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97872722
_cell_length_b 3.97872722
_cell_length_c 3.97872722
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2RuPt
_chemical_formula_sum 'Be2 Ru1 Pt1'
_cell_volume 44.53664505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.75000000 0.75000000 0.75000000 1
Be Be1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Be2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62677000
_cell_length_b 5.62677000
_cell_length_c 5.62677000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2RuPt
_chemical_formula_sum 'Be8 Ru4 Pt4'
_cell_volume 178.14657979
_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
Be Be0 1 0.75000000 0.25000000 0.25000000 1.0
Be Be1 1 0.75000000 0.25000000 0.75000000 1.0
Be Be2 1 0.75000000 0.75000000 0.75000000 1.0
Be Be3 1 0.75000000 0.75000000 0.25000000 1.0
Be Be4 1 0.25000000 0.25000000 0.75000000 1.0
Be Be5 1 0.25000000 0.25000000 0.25000000 1.0
Be Be6 1 0.25000000 0.75000000 0.25000000 1.0
Be Be7 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.1485596157495457,
0.8121542928935191,
1.9893636100000003
],
[
3.445678847248637,
2.4364628786805573,
5.96809083
],
[
0,
0,
0
],
[
2.2971192314990914,
1.6243085857870383,
3.9787272200000006
]
] |
[
[
3.445678847248638,
0,
1.9893636099999998
],
[
1.148559615749545,
3.2486171715740766,
1.9893636100000005
],
[
0,
0,
3.97872722
]
] |
[
4,
4,
44,
78
] |
[
1,
1,
1
] | -0.518339
| 0
| 0
| 225
| 225
|
[
"Be",
"Ru",
"Pt"
] |
mp-1030458
|
mp-1030458
|
Te2Mo3WS6
|
# generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27137264
_cell_length_b 3.27137264
_cell_length_c 37.16712700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 344.46856955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666700 0.33333300 0.04195100 1
Te Te1 1 0.66666700 0.33333300 0.14576900 1
Mo Mo2 1 0.33333300 0.66666700 0.09383800 1
Mo Mo3 1 0.33333300 0.66666700 0.46965800 1
Mo Mo4 1 0.66666700 0.33333300 0.28184900 1
W W5 1 0.66666700 0.33333300 0.65755900 1
S S6 1 0.33333300 0.66666700 0.32321100 1
S S7 1 0.33333300 0.66666700 0.69914500 1
S S8 1 0.66666700 0.33333300 0.42829100 1
S S9 1 0.66666700 0.33333300 0.51104500 1
S S10 1 0.33333300 0.66666700 0.24047500 1
S S11 1 0.33333300 0.66666700 0.61595900 1
|
# generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27137264
_cell_length_b 3.27137264
_cell_length_c 37.16712700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 344.46861402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.66666667 0.33333333 0.04195100 1.0
Te Te1 1 0.66666667 0.33333333 0.14576900 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09383800 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46965800 1.0
Mo Mo4 1 0.66666667 0.33333333 0.28184900 1.0
W W5 1 0.66666667 0.33333333 0.65755900 1.0
S S6 1 0.33333333 0.66666667 0.32321100 1.0
S S7 1 0.33333333 0.66666667 0.69914500 1.0
S S8 1 0.66666667 0.33333333 0.42829100 1.0
S S9 1 0.66666667 0.33333333 0.51104500 1.0
S S10 1 0.33333333 0.66666667 0.24047500 1.0
S S11 1 0.33333333 0.66666667 0.61595900 1.0
|
[
[
-1.210650837615797e-16,
1.8887279981272098,
35.607928855223
],
[
-1.210650837615797e-16,
1.8887279981272098,
31.749312064337
],
[
1.6356859983486847,
0.9443639990636049,
33.679438136574
],
[
1.6356859983486847,
0.9443639990636049,
19.711288467433995
],
[
-1.210650837615797e-16,
1.8887279981272098,
26.691609422177
],
[
-1.210650837615797e-16,
1.8887279981272098,
12.727548137006996
],
[
1.6356859983486847,
0.9443639990636049,
25.154302715202995
],
[
1.6356859983486847,
0.9443639990636049,
11.181915993585001
],
[
-1.210650837615797e-16,
1.8887279981272098,
21.248781010043
],
[
-1.210650837615797e-16,
1.8887279981272098,
18.173052582285003
],
[
1.6356859983486847,
0.9443639990636049,
28.229362134675
],
[
1.6356859983486847,
0.9443639990636049,
14.273700620207
]
] |
[
[
3.271371996697369,
0,
9.26704264798264e-16
],
[
-1.6356859983486847,
2.8330919971908144,
2.0031380161971132e-16
],
[
0,
0,
37.167127
]
] |
[
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.96917
| 0
| 0.05928
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-13554
|
mp-13554
|
SnHgO3
|
# generated using pymatgen
data_SnHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76721675
_cell_length_b 5.76721675
_cell_length_c 5.76721664
_cell_angle_alpha 58.93092441
_cell_angle_beta 58.93092441
_cell_angle_gamma 58.93092158
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnHgO3
_chemical_formula_sum 'Sn2 Hg2 O6'
_cell_volume 132.32972521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.25000000 0.64648900 0.85351100 1
O O5 1 0.85351100 0.25000000 0.64648900 1
O O6 1 0.64648900 0.85351100 0.25000000 1
O O7 1 0.75000000 0.35351100 0.14648900 1
O O8 1 0.35351100 0.14648900 0.75000000 1
O O9 1 0.14648900 0.75000000 0.35351100 1
|
# generated using pymatgen
data_SnHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67377410
_cell_length_b 5.67377410
_cell_length_c 14.23980193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnHgO3
_chemical_formula_sum 'Sn6 Hg6 O18'
_cell_volume 396.98917132
_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
Sn Sn0 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn1 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn2 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn3 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn4 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg6 1 0.33333333 0.66666667 0.41666667 1.0
Hg Hg7 1 0.00000000 0.00000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.75000000 1.0
Hg Hg9 1 0.66666667 0.33333333 0.58333333 1.0
Hg Hg10 1 0.66666667 0.33333333 0.08333333 1.0
Hg Hg11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.33333333 0.06315567 0.41666667 1.0
O O13 1 0.93684433 0.27017767 0.41666667 1.0
O O14 1 0.72982233 0.66666667 0.41666667 1.0
O O15 1 0.00000000 0.60351100 0.25000000 1.0
O O16 1 0.60351100 0.00000000 0.25000000 1.0
O O17 1 0.39648900 0.39648900 0.25000000 1.0
O O18 1 0.00000000 0.39648900 0.75000000 1.0
O O19 1 0.60351100 0.60351100 0.75000000 1.0
O O20 1 0.39648900 0.00000000 0.75000000 1.0
O O21 1 0.66666667 0.93684433 0.58333333 1.0
O O22 1 0.27017767 0.33333333 0.58333333 1.0
O O23 1 0.06315567 0.72982233 0.58333333 1.0
O O24 1 0.66666667 0.72982233 0.08333333 1.0
O O25 1 0.27017767 0.93684433 0.08333333 1.0
O O26 1 0.06315567 0.33333333 0.08333333 1.0
O O27 1 0.33333333 0.27017767 0.91666667 1.0
O O28 1 0.93684433 0.66666667 0.91666667 1.0
O O29 1 0.72982233 0.06315567 0.91666667 1.0
|
[
[
0,
0,
0
],
[
3.3107118751905507,
2.322438975819757,
5.674531078013939
],
[
1.6553559375952753,
1.1612194879098785,
2.8372655390069697
],
[
4.966067812785825,
3.483658463729637,
8.511796617020908
],
[
3.6139659996068514,
1.161219487909879,
3.9438357124091583
],
[
2.6701830730454774,
3.964454425381794,
4.521618123618719
],
[
5.3033424905145985,
3.002862502077478,
5.628188297020907
],
[
3.00745775077425,
3.483658463729636,
7.40522644361872
],
[
1.318081259866503,
1.6420154495620367,
5.72087385900697
],
[
3.951240677335623,
0.6804235262577212,
6.827444032409157
]
] |
[
[
4.939884995577622,
0,
2.7909227580139393
],
[
1.6815387548034788,
4.644877951639515,
2.7909227580139393
],
[
0,
0,
5.76721664
]
] |
[
50,
50,
80,
80,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.454716
| 0
| 0.064995
| 167
| 167
|
[
"Hg",
"O",
"Sn"
] |
mp-2816
|
mp-2816
|
Nd2Tl
|
# generated using pymatgen
data_Nd2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58904702
_cell_length_b 5.58904702
_cell_length_c 6.97181800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001211
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Tl
_chemical_formula_sum 'Nd4 Tl2'
_cell_volume 188.60454190
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
Nd Nd2 1 0.33333300 0.66666700 0.75000000 1
Nd Nd3 1 0.66666700 0.33333300 0.25000000 1
Tl Tl4 1 0.33333300 0.66666700 0.25000000 1
Tl Tl5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Nd2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58904702
_cell_length_b 5.58904702
_cell_length_c 6.97181800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Tl
_chemical_formula_sum 'Nd4 Tl2'
_cell_volume 188.60456472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.33333333 0.66666667 0.75000000 1.0
Nd Nd3 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl4 1 0.33333333 0.66666667 0.25000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.485909
],
[
2.794522998483175,
1.6134189991966843,
1.742954500000001
],
[
-3.264761796486972e-16,
3.2268379983933686,
5.228863500000001
],
[
2.794522998483175,
1.6134189991966843,
5.228863500000001
],
[
-3.264761796486972e-16,
3.2268379983933686,
1.7429545000000006
]
] |
[
[
5.58904599696635,
0,
1.5832478748278294e-15
],
[
-2.7945229984831763,
4.840256997590054,
3.4223042716635267e-16
],
[
0,
0,
6.971818
]
] |
[
60,
60,
60,
60,
81,
81
] |
[
1,
1,
1
] | -0.267572
| 0
| 0.015833
| 194
| 194
|
[
"Nd",
"Tl"
] |
mp-1106086
|
mp-1106086
|
Pr7Rh3
|
# generated using pymatgen
data_Pr7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38085000
_cell_length_b 10.27008077
_cell_length_c 10.27008077
_cell_angle_alpha 120.01149706
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7Rh3
_chemical_formula_sum 'Pr14 Rh6'
_cell_volume 582.78257702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46537300 0.33332400 0.66667600 1
Pr Pr1 1 0.96537300 0.66667600 0.33332400 1
Pr Pr2 1 0.25106900 0.12581600 0.87418400 1
Pr Pr3 1 0.25110800 0.74835700 0.87415000 1
Pr Pr4 1 0.25110800 0.12585000 0.25164300 1
Pr Pr5 1 0.75106900 0.87418400 0.12581600 1
Pr Pr6 1 0.75110800 0.25164300 0.12585000 1
Pr Pr7 1 0.75110800 0.87415000 0.74835700 1
Pr Pr8 1 0.44127900 0.54175900 0.45824100 1
Pr Pr9 1 0.44120600 0.91639600 0.45818500 1
Pr Pr10 1 0.44120600 0.54181500 0.08360400 1
Pr Pr11 1 0.94127900 0.45824100 0.54175900 1
Pr Pr12 1 0.94120600 0.08360400 0.54181500 1
Pr Pr13 1 0.94120600 0.45818500 0.91639600 1
Rh Rh14 1 0.18366800 0.81143500 0.18856500 1
Rh Rh15 1 0.18349200 0.37723800 0.18858700 1
Rh Rh16 1 0.18349200 0.81141300 0.62276200 1
Rh Rh17 1 0.68366800 0.18856500 0.81143500 1
Rh Rh18 1 0.68349200 0.62276200 0.81141300 1
Rh Rh19 1 0.68349200 0.18858700 0.37723800 1
|
# generated using pymatgen
data_Pr7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26918839
_cell_length_b 10.26918839
_cell_length_c 6.38085000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7Rh3
_chemical_formula_sum 'Pr14 Rh6'
_cell_volume 582.74882851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.53462700 1.0
Pr Pr1 1 0.33333333 0.66666667 0.03462700 1.0
Pr Pr2 1 0.25161000 0.12580500 0.74893100 1.0
Pr Pr3 1 0.87419500 0.12580500 0.74893100 1.0
Pr Pr4 1 0.87419500 0.74839000 0.74893100 1.0
Pr Pr5 1 0.74839000 0.87419500 0.24893100 1.0
Pr Pr6 1 0.12580500 0.87419500 0.24893100 1.0
Pr Pr7 1 0.12580500 0.25161000 0.24893100 1.0
Pr Pr8 1 0.08349600 0.54174800 0.55872100 1.0
Pr Pr9 1 0.45825200 0.54174800 0.55872100 1.0
Pr Pr10 1 0.45825200 0.91650400 0.55872100 1.0
Pr Pr11 1 0.91650400 0.45825200 0.05872100 1.0
Pr Pr12 1 0.54174800 0.45825200 0.05872100 1.0
Pr Pr13 1 0.54174800 0.08349600 0.05872100 1.0
Rh Rh14 1 0.62284800 0.81142400 0.81633200 1.0
Rh Rh15 1 0.18857600 0.81142400 0.81633200 1.0
Rh Rh16 1 0.18857600 0.37715200 0.81633200 1.0
Rh Rh17 1 0.37715200 0.18857600 0.31633200 1.0
Rh Rh18 1 0.81142400 0.18857600 0.31633200 1.0
Rh Rh19 1 0.81142400 0.62284800 0.31633200 1.0
|
[
[
2.9694753070499997,
5.928746841009051,
0.0011897404752488855
],
[
6.159900307050001,
2.964373420504526,
5.135635255237625
],
[
1.6020336286499994,
7.774223442690984,
3.198389739893942
],
[
1.6022824817999994,
7.773921076602094,
-3.1953312647924834
],
[
1.6022824817999997,
2.237891461968061,
0.00015638749167465763
],
[
4.792458628649999,
1.1188968188225934,
1.9384352558189324
],
[
4.7927074818,
1.1191991849114837,
8.332156260505355
],
[
4.7927074818,
6.655228799545517,
5.136668608221198
],
[
2.8157351071499988,
4.075192321756243,
7.060075904986033
],
[
2.815269305099999,
4.074694307021598,
3.2122359933557836
],
[
2.8152693050999993,
0.7435004263435818,
5.135056074544028
],
[
6.0061601071499995,
4.817927939757335,
-1.9232509092731598
],
[
6.0056943051,
4.818425954491979,
1.9245890023570913
],
[
6.005694305099999,
8.149619835169995,
0.0017689211688435144
],
[
1.1719579577999997,
1.6769312221123087,
2.905203185711648
],
[
1.1708349282,
1.677126870758061,
7.364554455953243
],
[
1.1708349281999992,
5.538297360300719,
5.13582313015213
],
[
4.3623829578,
7.216189039401269,
2.2316218100012244
],
[
4.3612599282,
7.215993390755516,
-2.2277294602403703
],
[
4.3612599282,
3.354822901212859,
0.0010018655607430813
]
] |
[
[
6.38085,
0,
3.907143764169694e-16
],
[
-5.445465631347537e-16,
8.893120261513577,
-5.133255774287127
],
[
0,
0,
10.27008077
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.475983
| 0
| 0
| 186
| 186
|
[
"Pr",
"Rh"
] |
mp-1220725
|
mp-1220725
|
Nb2CN
|
# generated using pymatgen
data_Nb2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50452723
_cell_length_b 5.50452723
_cell_length_c 5.50452744
_cell_angle_alpha 33.54415229
_cell_angle_beta 33.54415229
_cell_angle_gamma 33.54415225
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CN
_chemical_formula_sum 'Nb2 C1 N1'
_cell_volume 45.36104297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25659600 0.25659600 0.25659600 1
Nb Nb1 1 0.74340400 0.74340400 0.74340400 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17683003
_cell_length_b 3.17683003
_cell_length_c 15.56989530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CN
_chemical_formula_sum 'Nb6 C3 N3'
_cell_volume 136.08312815
_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
Nb Nb0 1 0.33333333 0.66666667 0.92326267 1.0
Nb Nb1 1 0.00000000 0.00000000 0.74340400 1.0
Nb Nb2 1 0.00000000 0.00000000 0.25659600 1.0
Nb Nb3 1 0.66666667 0.33333333 0.07673733 1.0
Nb Nb4 1 0.66666667 0.33333333 0.58992933 1.0
Nb Nb5 1 0.33333333 0.66666667 0.41007067 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.66666667 0.33333333 0.33333333 1.0
C C8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.66666667 0.33333333 0.83333333 1.0
N N10 1 0.33333333 0.66666667 0.16666667 1.0
N N11 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
1.135280507047047,
0.695181402607288,
1.7376630766727148
],
[
3.2891084430809636,
2.014063490560524,
5.600309957395138
],
[
0,
0,
0
],
[
2.2121944750640057,
1.3546224465839063,
3.6689865170339258
]
] |
[
[
3.0416884429195554,
0,
0.9167227970339256
],
[
1.3827005072084557,
2.709244893167812,
0.9167227970339256
],
[
0,
0,
5.50452744
]
] |
[
41,
41,
6,
7
] |
[
1,
1,
1
] | -0.798755
| 0
| 0.075344
| 166
| 166
|
[
"C",
"N",
"Nb"
] |
mp-1228141
|
mp-1228141
|
Ba3CaTa2O9
|
# generated using pymatgen
data_Ba3CaTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97325785
_cell_length_b 5.97325785
_cell_length_c 7.36804600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999836
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaTa2O9
_chemical_formula_sum 'Ba3 Ca1 Ta2 O9'
_cell_volume 227.66983496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.33232300 1
Ba Ba1 1 0.33333300 0.66666700 0.66767700 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1
Ta Ta4 1 0.66666700 0.33333300 0.83168900 1
Ta Ta5 1 0.33333300 0.66666700 0.16831100 1
O O6 1 0.17724800 0.82275200 0.31317000 1
O O7 1 0.82275200 0.17724800 0.68683000 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.00000000 1
O O10 1 0.64550400 0.82275200 0.31317000 1
O O11 1 0.35449600 0.17724800 0.68683000 1
O O12 1 0.17724800 0.35449600 0.31317000 1
O O13 1 0.82275200 0.64550400 0.68683000 1
O O14 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba3CaTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97325785
_cell_length_b 5.97325785
_cell_length_c 7.36804600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaTa2O9
_chemical_formula_sum 'Ba3 Ca1 Ta2 O9'
_cell_volume 227.66983107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.33232300 1.0
Ba Ba1 1 0.33333333 0.66666667 0.66767700 1.0
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta4 1 0.66666667 0.33333333 0.83168900 1.0
Ta Ta5 1 0.33333333 0.66666667 0.16831100 1.0
O O6 1 0.17724800 0.82275200 0.31317000 1.0
O O7 1 0.82275200 0.17724800 0.68683000 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.64550400 0.82275200 0.31317000 1.0
O O11 1 0.35449600 0.17724800 0.68683000 1.0
O O12 1 0.17724800 0.35449600 0.31317000 1.0
O O13 1 0.82275200 0.64550400 0.68683000 1.0
O O14 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.072720764033172e-15,
3.448661999140721,
4.919474849142001
],
[
2.9866289990343224,
1.7243309995703604,
2.4485711508580024
],
[
0,
0,
0
],
[
0,
0,
3.684023
],
[
1.072720764033172e-15,
3.448661999140721,
1.2401231903060015
],
[
2.9866289990343224,
1.7243309995703604,
6.127922809694001
],
[
2.986628999034322,
3.3391876726399983,
5.060595034180002
],
[
5.999520737378633e-16,
1.8338053260710832,
2.3074509658199998
],
[
0,
5.172992998711082,
1.2117996936678353e-15
],
[
4.479943498551484,
2.586496499355541,
1.8749645543493483e-15
],
[
1.5881220504625062,
0.9169026630355421,
5.060595034180001
],
[
1.3985069485718158,
4.256090335675539,
2.307450965820001
],
[
4.3851359476061385,
0.9169026630355416,
5.060595034180001
],
[
-1.398506948571816,
4.256090335675539,
2.307450965820001
],
[
1.4933144995171614,
2.586496499355541,
7.3680460000000005
]
] |
[
[
5.973257998068646,
0,
1.6920862766872407e-15
],
[
-2.986628999034323,
5.172992998711082,
3.6575655532421506e-16
],
[
0,
0,
7.368046
]
] |
[
56,
56,
56,
20,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.454239
| 3.2308
| 0
| 164
| 164
|
[
"Ba",
"Ca",
"O",
"Ta"
] |
mp-16719
|
mp-16719
|
Al12Tc
|
# generated using pymatgen
data_Al12Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52342642
_cell_length_b 6.52342642
_cell_length_c 6.52342642
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Tc
_chemical_formula_sum 'Al12 Tc1'
_cell_volume 213.70043881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.30802300 0.18752400 0.49554700 1
Al Al1 1 0.81247600 0.12049800 0.30802300 1
Al Al2 1 0.87950200 0.69197700 0.18752400 1
Al Al3 1 0.81247600 0.50445300 0.69197700 1
Al Al4 1 0.12049800 0.30802300 0.81247600 1
Al Al5 1 0.18752400 0.87950200 0.69197700 1
Al Al6 1 0.50445300 0.69197700 0.81247600 1
Al Al7 1 0.49554700 0.30802300 0.18752400 1
Al Al8 1 0.18752400 0.49554700 0.30802300 1
Al Al9 1 0.30802300 0.81247600 0.12049800 1
Al Al10 1 0.69197700 0.18752400 0.87950200 1
Al Al11 1 0.69197700 0.81247600 0.50445300 1
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Al12Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53260400
_cell_length_b 7.53260400
_cell_length_c 7.53260400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Tc
_chemical_formula_sum 'Al24 Tc2'
_cell_volume 427.40087757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.30802300 0.00000000 0.18752400 1.0
Al Al1 1 0.50000000 0.31247600 0.80802300 1.0
Al Al2 1 0.18752400 0.69197700 0.00000000 1.0
Al Al3 1 0.50000000 0.31247600 0.19197700 1.0
Al Al4 1 0.31247600 0.80802300 0.50000000 1.0
Al Al5 1 0.00000000 0.18752400 0.69197700 1.0
Al Al6 1 0.31247600 0.19197700 0.50000000 1.0
Al Al7 1 0.18752400 0.30802300 0.00000000 1.0
Al Al8 1 0.00000000 0.18752400 0.30802300 1.0
Al Al9 1 0.80802300 0.50000000 0.31247600 1.0
Al Al10 1 0.69197700 0.00000000 0.18752400 1.0
Al Al11 1 0.19197700 0.50000000 0.31247600 1.0
Al Al12 1 0.80802300 0.50000000 0.68752400 1.0
Al Al13 1 0.00000000 0.81247600 0.30802300 1.0
Al Al14 1 0.68752400 0.19197700 0.50000000 1.0
Al Al15 1 0.00000000 0.81247600 0.69197700 1.0
Al Al16 1 0.81247600 0.30802300 0.00000000 1.0
Al Al17 1 0.50000000 0.68752400 0.19197700 1.0
Al Al18 1 0.81247600 0.69197700 0.00000000 1.0
Al Al19 1 0.68752400 0.80802300 0.50000000 1.0
Al Al20 1 0.50000000 0.68752400 0.80802300 1.0
Al Al21 1 0.30802300 0.00000000 0.81247600 1.0
Al Al22 1 0.19197700 0.50000000 0.68752400 1.0
Al Al23 1 0.69197700 0.00000000 0.81247600 1.0
Tc Tc24 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc25 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.9746114105500652,
3.685715408286014,
2.6985197133029453
],
[
1.7573966228705524,
4.3275305773850565,
0.019368052765499813
],
[
3.4457279419363274,
2.6868959443104385,
1.650437756097233
],
[
-0.6040561746458976,
4.327535903740424,
-1.6504312331162576
],
[
-0.3705552359041698,
2.63945942340556,
0.5240377167540526
],
[
1.317776083161607,
0.9988247903309425,
2.1551074200857863
],
[
-1.551280097076041,
4.6845348722615885,
2.193841352142011
],
[
4.626452803108199,
0.64182049545441,
-0.019365879290724395
],
[
3.679228880678056,
0.9988194639755749,
3.824906705967544
],
[
3.2812892318266704,
3.685720734641381,
-2.1938391779377233
],
[
-0.20611652579451128,
1.640634633074617,
4.368314650789009
],
[
2.1005612954820925,
1.6406399594299843,
-0.5240442404516599
],
[
0,
0,
0
]
] |
[
[
6.150345412064317,
0,
-2.174475474297428
],
[
-3.0751727060321588,
5.326355367715999,
-2.174475472851286
],
[
0,
0,
6.52342642
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
43
] |
[
1,
1,
1
] | -0.175109
| 0
| 0
| 204
| 204
|
[
"Al",
"Tc"
] |
mp-505623
|
mp-505623
|
Al(FeO2)2
|
# generated using pymatgen
data_Al(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92118632
_cell_length_b 5.92118632
_cell_length_c 5.92118632
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(FeO2)2
_chemical_formula_sum 'Al2 Fe4 O8'
_cell_volume 146.79497307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.25000000 0.25000000 0.25000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.62500000 0.12500000 0.62500000 1
Fe Fe3 1 0.62500000 0.62500000 0.12500000 1
Fe Fe4 1 0.12500000 0.62500000 0.62500000 1
Fe Fe5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.87551300 0.37346100 0.87551300 1
O O7 1 0.37448700 0.37448700 0.87653900 1
O O8 1 0.87653900 0.37448700 0.37448700 1
O O9 1 0.37448700 0.37448700 0.37448700 1
O O10 1 0.37346100 0.87551300 0.87551300 1
O O11 1 0.87551300 0.87551300 0.87551300 1
O O12 1 0.87551300 0.87551300 0.37346100 1
O O13 1 0.37448700 0.87653900 0.37448700 1
|
# generated using pymatgen
data_Al(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37382200
_cell_length_b 8.37382200
_cell_length_c 8.37382200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(FeO2)2
_chemical_formula_sum 'Al8 Fe16 O32'
_cell_volume 587.17989208
_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
Al Al0 1 0.25000000 0.25000000 0.75000000 1.0
Al Al1 1 0.50000000 0.00000000 0.00000000 1.0
Al Al2 1 0.25000000 0.75000000 0.25000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Al Al4 1 0.75000000 0.25000000 0.25000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe9 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe10 1 0.37500000 0.62500000 0.87500000 1.0
Fe Fe11 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe12 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe13 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe14 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe15 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe16 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe17 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe18 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe19 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe20 1 0.87500000 0.87500000 0.12500000 1.0
Fe Fe21 1 0.62500000 0.37500000 0.87500000 1.0
Fe Fe22 1 0.87500000 0.12500000 0.87500000 1.0
Fe Fe23 1 0.62500000 0.62500000 0.12500000 1.0
O O24 1 0.12448700 0.12448700 0.37551300 1.0
O O25 1 0.37448700 0.62551300 0.12551300 1.0
O O26 1 0.12551300 0.87448700 0.12551300 1.0
O O27 1 0.37448700 0.37448700 0.87448700 1.0
O O28 1 0.12448700 0.37551300 0.12448700 1.0
O O29 1 0.37551300 0.37551300 0.37551300 1.0
O O30 1 0.37551300 0.12448700 0.12448700 1.0
O O31 1 0.12551300 0.12551300 0.87448700 1.0
O O32 1 0.12448700 0.62448700 0.87551300 1.0
O O33 1 0.37448700 0.12551300 0.62551300 1.0
O O34 1 0.12551300 0.37448700 0.62551300 1.0
O O35 1 0.37448700 0.87448700 0.37448700 1.0
O O36 1 0.12448700 0.87551300 0.62448700 1.0
O O37 1 0.37551300 0.87551300 0.87551300 1.0
O O38 1 0.37551300 0.62448700 0.62448700 1.0
O O39 1 0.12551300 0.62551300 0.37448700 1.0
O O40 1 0.62448700 0.12448700 0.87551300 1.0
O O41 1 0.87448700 0.62551300 0.62551300 1.0
O O42 1 0.62551300 0.87448700 0.62551300 1.0
O O43 1 0.87448700 0.37448700 0.37448700 1.0
O O44 1 0.62448700 0.37551300 0.62448700 1.0
O O45 1 0.87551300 0.37551300 0.87551300 1.0
O O46 1 0.87551300 0.12448700 0.62448700 1.0
O O47 1 0.62551300 0.12551300 0.37448700 1.0
O O48 1 0.62448700 0.62448700 0.37551300 1.0
O O49 1 0.87448700 0.12551300 0.12551300 1.0
O O50 1 0.62551300 0.37448700 0.12551300 1.0
O O51 1 0.87448700 0.87448700 0.87448700 1.0
O O52 1 0.62448700 0.87551300 0.12448700 1.0
O O53 1 0.87551300 0.87551300 0.37551300 1.0
O O54 1 0.87551300 0.62448700 0.12448700 1.0
O O55 1 0.62551300 0.62551300 0.87448700 1.0
|
[
[
5.127897773660894,
3.6259712889870186,
8.881779479999999
],
[
0,
0,
0
],
[
2.563948886830447,
1.8129856444935093,
4.440889739999999
],
[
3.4185985157739287,
4.230299837151521,
5.921186319999999
],
[
2.563948886830447,
1.8129856444935093,
7.4014828999999995
],
[
5.127897773660894,
1.8129856444935082,
5.9211863199999994
],
[
0.8511421468662971,
0.6018483838028356,
1.4742214428356797
],
[
3.41859851577393,
0.5968880550795019,
5.9211863199999994
],
[
4.276755626794595,
3.0241229051841816,
4.43481460283568
],
[
1.702284293732596,
3.0241229051841816,
5.921186319999999
],
[
0.8511421468662971,
0.6018483838028356,
4.446964877164319
],
[
3.4256134799282965,
0.601848383802835,
2.9605931599999984
],
[
1.7092992578869632,
3.0290832339075164,
2.960593159999999
],
[
4.276755626794595,
3.0241229051841816,
7.4075580371643195
]
] |
[
[
5.127897773660895,
0,
2.9605931599999997
],
[
1.709299257886964,
4.834628385316025,
2.9605931599999993
],
[
0,
0,
5.9211863199999994
]
] |
[
13,
13,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.217319
| 0
| 0.055787
| 227
| 227
|
[
"Al",
"Fe",
"O"
] |
mp-22998
|
mp-22998
|
CrSBr
|
# generated using pymatgen
data_CrSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55335000
_cell_length_b 4.74493500
_cell_length_c 8.76049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSBr
_chemical_formula_sum 'Cr2 S2 Br2'
_cell_volume 147.70561312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.88238200 1
Cr Cr1 1 0.00000000 0.50000000 0.11761800 1
S S2 1 0.50000000 0.50000000 0.93532100 1
S S3 1 0.00000000 0.00000000 0.06467900 1
Br Br4 1 0.00000000 0.00000000 0.67732200 1
Br Br5 1 0.50000000 0.50000000 0.32267800 1
|
# generated using pymatgen
data_CrSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55335000
_cell_length_b 4.74493500
_cell_length_c 8.76049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSBr
_chemical_formula_sum 'Cr2 S2 Br2'
_cell_volume 147.70561312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.88238200 1.0
Cr Cr1 1 0.00000000 0.50000000 0.11761800 1.0
S S2 1 0.50000000 0.50000000 0.93532100 1.0
S S3 1 0.00000000 0.00000000 0.06467900 1.0
Br Br4 1 0.00000000 0.00000000 0.67732200 1.0
Br Br5 1 0.50000000 0.50000000 0.32267800 1.0
|
[
[
1.776675,
0,
7.730104863854001
],
[
-1.4527173649780616e-16,
2.3724675,
1.0303921361460002
],
[
1.7766749999999998,
2.3724675,
8.193876814537001
],
[
0,
0,
0.5666201854630001
],
[
0,
0,
5.933677349034
],
[
1.7766749999999998,
2.3724675,
2.8268196509660006
]
] |
[
[
3.55335,
0,
2.1757993518751237e-16
],
[
-2.905434729956123e-16,
4.744935,
2.905434729956123e-16
],
[
0,
0,
8.760497
]
] |
[
24,
24,
16,
16,
35,
35
] |
[
1,
1,
1
] | -1.114248
| 0
| 0
| 59
| 59
|
[
"Br",
"Cr",
"S"
] |
mp-1228169
|
mp-1228169
|
Ba4NbCo2MoO12
|
# generated using pymatgen
data_Ba4NbCo2MoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82179000
_cell_length_b 5.82179000
_cell_length_c 8.11837100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4NbCo2MoO12
_chemical_formula_sum 'Ba4 Nb1 Co2 Mo1 O12'
_cell_volume 275.15788700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.74856100 1
Ba Ba1 1 0.00000000 0.50000000 0.25143900 1
Ba Ba2 1 0.50000000 0.00000000 0.25143900 1
Ba Ba3 1 0.00000000 0.50000000 0.74856100 1
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.00000000 0.00000000 0.75887500 1
O O9 1 0.50000000 0.50000000 0.23644400 1
O O10 1 0.75660400 0.75660400 0.50000000 1
O O11 1 0.25987600 0.25987600 0.00000000 1
O O12 1 0.75660400 0.24339600 0.50000000 1
O O13 1 0.25987600 0.74012400 0.00000000 1
O O14 1 0.00000000 0.00000000 0.24112500 1
O O15 1 0.50000000 0.50000000 0.76355600 1
O O16 1 0.24339600 0.24339600 0.50000000 1
O O17 1 0.74012400 0.74012400 0.00000000 1
O O18 1 0.24339600 0.75660400 0.50000000 1
O O19 1 0.74012400 0.25987600 0.00000000 1
|
# generated using pymatgen
data_Ba4NbCo2MoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82179000
_cell_length_b 5.82179000
_cell_length_c 8.11837100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4NbCo2MoO12
_chemical_formula_sum 'Ba4 Nb1 Co2 Mo1 O12'
_cell_volume 275.15788700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.74856100 1.0
Ba Ba1 1 0.00000000 0.50000000 0.25143900 1.0
Ba Ba2 1 0.50000000 0.00000000 0.25143900 1.0
Ba Ba3 1 0.00000000 0.50000000 0.74856100 1.0
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.75887500 1.0
O O9 1 0.50000000 0.50000000 0.23644400 1.0
O O10 1 0.75660400 0.75660400 0.50000000 1.0
O O11 1 0.25987600 0.25987600 0.00000000 1.0
O O12 1 0.75660400 0.24339600 0.50000000 1.0
O O13 1 0.25987600 0.74012400 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.24112500 1.0
O O15 1 0.50000000 0.50000000 0.76355600 1.0
O O16 1 0.24339600 0.24339600 0.50000000 1.0
O O17 1 0.74012400 0.74012400 0.00000000 1.0
O O18 1 0.24339600 0.75660400 0.50000000 1.0
O O19 1 0.74012400 0.25987600 0.00000000 1.0
|
[
[
2.910895,
0,
6.077095914131
],
[
-1.7824091222020173e-16,
2.910895,
2.0412750858690005
],
[
2.910895,
0,
2.0412750858690005
],
[
-1.7824091222020173e-16,
2.910895,
6.077095914131
],
[
0,
0,
4.0591855
],
[
0,
0,
0
],
[
2.910895,
2.910895,
4.0591855
],
[
2.910895,
2.910895,
3.5648182444040346e-16
],
[
0,
0,
6.160828792625
],
[
2.910895,
2.910895,
1.9195401127240002
],
[
4.40478960116,
4.40478960116,
4.059185500000001
],
[
1.51294349804,
1.51294349804,
1.8528214121654858e-16
],
[
4.40478960116,
1.41700039884,
4.0591855
],
[
1.5129434980399998,
4.30884650196,
3.5648182444040346e-16
],
[
0,
0,
1.957542207375
],
[
2.910895,
2.910895,
6.198830887276
],
[
1.41700039884,
1.41700039884,
4.0591855
],
[
4.30884650196,
4.30884650196,
5.276815076642583e-16
],
[
1.4170003988399997,
4.40478960116,
4.0591855
],
[
4.30884650196,
1.51294349804,
3.5648182444040346e-16
]
] |
[
[
5.82179,
0,
3.5648182444040346e-16
],
[
-3.5648182444040346e-16,
5.82179,
3.5648182444040346e-16
],
[
0,
0,
8.118371
]
] |
[
56,
56,
56,
56,
41,
27,
27,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.595614
| 0.6726
| 0.026913
| 123
| 123
|
[
"Ba",
"Co",
"Mo",
"Nb",
"O"
] |
mp-7826
|
mp-7826
|
HgO
|
# generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75729532
_cell_length_b 3.75729532
_cell_length_c 8.95161300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998802
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg3 O3'
_cell_volume 109.44165338
_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
Hg Hg0 1 0.22766200 0.22766200 0.00000000 1
Hg Hg1 1 0.00000000 0.77233800 0.66666700 1
Hg Hg2 1 0.77233800 0.00000000 0.33333300 1
O O3 1 0.56064200 0.56064200 0.50000000 1
O O4 1 0.00000000 0.43935800 0.16666700 1
O O5 1 0.43935800 0.00000000 0.83333300 1
|
# generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75729532
_cell_length_b 3.75729532
_cell_length_c 8.95161300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg3 O3'
_cell_volume 109.44164018
_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
Hg Hg0 1 0.22766200 0.22766200 0.00000000 1.0
Hg Hg1 1 0.00000000 0.77233800 0.66666667 1.0
Hg Hg2 1 0.77233800 0.00000000 0.33333333 1.0
O O3 1 0.56064200 0.56064200 0.50000000 1.0
O O4 1 0.00000000 0.43935800 0.16666667 1.0
O O5 1 0.43935800 0.00000000 0.83333333 1.0
|
[
[
2.90190247832769,
4.450063196384316e-17,
8.220420684073301e-16
],
[
2.3063447611982895,
2.513120658776833,
2.9838710000000024
],
[
0.42769676101722226,
0.7407923414598938,
5.967742000000001
],
[
1.650798056127107,
2.8745715689089146e-16,
4.475806500000001
],
[
2.9318969722985813,
1.429632707958008,
7.4596745161290015
],
[
1.053248972117514,
1.8242802922787194,
1.4919384838710008
]
] |
[
[
3.7572960003621345,
0,
1.0643553320014425e-15
],
[
-1.878648000181067,
3.253913000236727,
2.300679843544665e-16
],
[
0,
0,
8.951613
]
] |
[
80,
80,
80,
8,
8,
8
] |
[
1,
1,
1
] | -0.636767
| 1.3417
| 0.001287
| 152
| 152
|
[
"Hg",
"O"
] |
mp-1521090
|
mp-1521090
|
BaCaCeSnO6
|
# generated using pymatgen
data_BaCaCeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95823629
_cell_length_b 6.01089968
_cell_length_c 8.48060422
_cell_angle_alpha 90.18308200
_cell_angle_beta 90.27667883
_cell_angle_gamma 90.20656771
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaCeSnO6
_chemical_formula_sum 'Ba2 Ca2 Ce2 Sn2 O12'
_cell_volume 303.72033482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50586479 0.53010566 0.24999226 1
Ba Ba1 1 0.49413521 0.46989434 0.75000774 1
Ca Ca2 1 0.99296139 0.03726150 0.25324589 1
Ca Ca3 1 0.00703861 0.96273850 0.74675411 1
Ce Ce4 1 -0.00000000 0.50000000 -0.00000000 1
Ce Ce5 1 0.50000000 0.00000000 0.50000000 1
Sn Sn6 1 0.50000000 0.00000000 -0.00000000 1
Sn Sn7 1 -0.00000000 0.50000000 0.50000000 1
O O8 1 0.21522671 0.19757571 0.94084564 1
O O9 1 0.27864126 0.70768381 0.53030295 1
O O10 1 0.78477329 0.80242429 0.05915436 1
O O11 1 0.72135874 0.29231619 0.46969705 1
O O12 1 0.29502652 0.72182812 0.96644474 1
O O13 1 0.19371720 0.21131598 0.55434051 1
O O14 1 0.70497348 0.27817188 0.03355526 1
O O15 1 0.80628280 0.78868402 0.44565949 1
O O16 1 0.39487216 0.00051872 0.24081519 1
O O17 1 0.06238588 0.44222410 0.25881346 1
O O18 1 0.60512784 0.99948128 0.75918481 1
O O19 1 0.93761412 0.55777590 0.74118654 1
|
# generated using pymatgen
data_BaCaCeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95823629
_cell_length_b 6.01089968
_cell_length_c 8.48060422
_cell_angle_alpha 90.18308200
_cell_angle_beta 90.27667883
_cell_angle_gamma 90.20656771
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaCeSnO6
_chemical_formula_sum 'Ba2 Ca2 Ce2 Sn2 O12'
_cell_volume 303.72033496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50586479 0.53010566 0.24999226 1.0
Ba Ba1 1 0.49413521 0.46989434 0.75000774 1.0
Ca Ca2 1 0.99296139 0.03726150 0.25324589 1.0
Ca Ca3 1 0.00703861 0.96273850 0.74675411 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.21522671 0.19757571 0.94084564 1.0
O O9 1 0.27864126 0.70768381 0.53030295 1.0
O O10 1 0.78477329 0.80242429 0.05915436 1.0
O O11 1 0.72135874 0.29231619 0.46969705 1.0
O O12 1 0.29502652 0.72182812 0.96644474 1.0
O O13 1 0.19371720 0.21131598 0.55434051 1.0
O O14 1 0.70497348 0.27817188 0.03355526 1.0
O O15 1 0.80628280 0.78868402 0.44565949 1.0
O O16 1 0.39487216 0.00051872 0.24081519 1.0
O O17 1 0.06238588 0.44222410 0.25881346 1.0
O O18 1 0.60512784 0.99948128 0.75918481 1.0
O O19 1 0.93761412 0.55777590 0.74118654 1.0
|
[
[
2.9556772184779305,
3.186374787830046,
6.356483361612261
],
[
3.024253575300763,
2.824454803821637,
2.114556004207106
],
[
0.04274817085140724,
0.2239725268293292,
6.333439227305603
],
[
5.937182622927286,
5.786857064822354,
2.1376001385137635
],
[
0.010881986583826369,
3.0054147958258413,
8.490207769090496
],
[
2.97908341030552,
0,
4.2259161338191875
],
[
2.97908341030552,
0,
8.466218243819187
],
[
0.010881986583826369,
3.0054147958258413,
4.249905659090497
],
[
4.680110210630787,
1.1875939242595912,
0.48288011139299186
],
[
4.313377721877808,
4.253766786680807,
3.9761524374683974
],
[
1.299820583147908,
4.823235667392091,
7.9881592544263755
],
[
1.6665530719008848,
1.7570628049708754,
4.49488692835097
],
[
4.216059445782038,
4.338785823782302,
0.27814963974706797
],
[
4.808566502307983,
1.270184345772875,
3.7603221880405227
],
[
1.7638713479966546,
1.6720437678693807,
8.192889726072298
],
[
1.1713642914707096,
4.740645245878808,
4.710717177778846
],
[
3.6054639079241877,
0.0031179375257815605,
6.420945157166694
],
[
5.596085893766907,
2.658133706421533,
6.267226551843672
],
[
2.374466885854505,
6.0077116541259015,
2.0500942086526734
],
[
0.3838449000117859,
3.35269588523015,
2.2038128139756954
]
] |
[
[
5.95816682061104,
0,
-0.028771952361625813
],
[
0.021763973167652738,
6.0108295916516825,
0.019207098180992876
],
[
0,
0,
8.48060422
]
] |
[
56,
56,
20,
20,
58,
58,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.089718
| 2.1723
| 0.067706
| 2
| 2
|
[
"Ba",
"Ca",
"Ce",
"O",
"Sn"
] |
mp-1106291
|
mp-1106291
|
Pr2Al3Co14
|
# generated using pymatgen
data_Pr2Al3Co14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38542251
_cell_length_b 6.38542251
_cell_length_c 6.38542247
_cell_angle_alpha 82.63303076
_cell_angle_beta 82.63303076
_cell_angle_gamma 82.63302853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Co14
_chemical_formula_sum 'Pr2 Al3 Co14'
_cell_volume 254.41698286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65567200 0.65567200 0.65567200 1
Pr Pr1 1 0.34432800 0.34432800 0.34432800 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.71337600 0.28662400 0.00000000 1
Co Co6 1 0.00000000 0.71337600 0.28662400 1
Co Co7 1 0.28662400 0.00000000 0.71337600 1
Co Co8 1 0.00000000 0.28662400 0.71337600 1
Co Co9 1 0.71337600 0.00000000 0.28662400 1
Co Co10 1 0.28662400 0.71337600 0.00000000 1
Co Co11 1 0.34455700 0.34455700 0.84072900 1
Co Co12 1 0.84072900 0.34455700 0.34455700 1
Co Co13 1 0.34455700 0.84072900 0.34455700 1
Co Co14 1 0.65544300 0.65544300 0.15927100 1
Co Co15 1 0.15927100 0.65544300 0.65544300 1
Co Co16 1 0.65544300 0.15927100 0.65544300 1
Co Co17 1 0.90749900 0.90749900 0.90749900 1
Co Co18 1 0.09250100 0.09250100 0.09250100 1
|
# generated using pymatgen
data_Pr2Al3Co14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43154409
_cell_length_b 8.43154409
_cell_length_c 12.39716805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Co14
_chemical_formula_sum 'Pr6 Al9 Co42'
_cell_volume 763.25094470
_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 0.33333333 0.66666667 0.32233867 1.0
Pr Pr1 1 0.33333333 0.66666667 0.01099467 1.0
Pr Pr2 1 0.00000000 0.00000000 0.65567200 1.0
Pr Pr3 1 0.00000000 0.00000000 0.34432800 1.0
Pr Pr4 1 0.66666667 0.33333333 0.98900533 1.0
Pr Pr5 1 0.66666667 0.33333333 0.67766133 1.0
Al Al6 1 0.16666667 0.33333333 0.83333333 1.0
Al Al7 1 0.33333333 0.16666667 0.16666667 1.0
Al Al8 1 0.83333333 0.16666667 0.16666667 1.0
Al Al9 1 0.83333333 0.66666667 0.16666667 1.0
Al Al10 1 0.00000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.50000000 1.0
Al Al12 1 0.50000000 0.00000000 0.50000000 1.0
Al Al13 1 0.66666667 0.83333333 0.83333333 1.0
Al Al14 1 0.16666667 0.83333333 0.83333333 1.0
Co Co15 1 0.38004267 0.33333333 0.33333333 1.0
Co Co16 1 0.00000000 0.71337600 0.00000000 1.0
Co Co17 1 0.28662400 0.28662400 0.00000000 1.0
Co Co18 1 0.00000000 0.28662400 0.00000000 1.0
Co Co19 1 0.71337600 0.71337600 0.00000000 1.0
Co Co20 1 0.95329067 0.33333333 0.33333333 1.0
Co Co21 1 0.16794267 0.33588533 0.17661433 1.0
Co Co22 1 0.66411467 0.83205733 0.17661433 1.0
Co Co23 1 0.16794267 0.83205733 0.17661433 1.0
Co Co24 1 0.49872400 0.99744800 0.15671900 1.0
Co Co25 1 0.00255200 0.50127600 0.15671900 1.0
Co Co26 1 0.49872400 0.50127600 0.15671900 1.0
Co Co27 1 0.33333333 0.66666667 0.57416567 1.0
Co Co28 1 0.33333333 0.66666667 0.75916767 1.0
Co Co29 1 0.04670933 0.66666667 0.66666667 1.0
Co Co30 1 0.66666667 0.04670933 0.33333333 1.0
Co Co31 1 0.95329067 0.61995733 0.33333333 1.0
Co Co32 1 0.66666667 0.61995733 0.33333333 1.0
Co Co33 1 0.38004267 0.04670933 0.33333333 1.0
Co Co34 1 0.61995733 0.66666667 0.66666667 1.0
Co Co35 1 0.83460933 0.66921867 0.50994767 1.0
Co Co36 1 0.33078133 0.16539067 0.50994767 1.0
Co Co37 1 0.83460933 0.16539067 0.50994767 1.0
Co Co38 1 0.16539067 0.33078133 0.49005233 1.0
Co Co39 1 0.66921867 0.83460933 0.49005233 1.0
Co Co40 1 0.16539067 0.83460933 0.49005233 1.0
Co Co41 1 0.00000000 0.00000000 0.90749900 1.0
Co Co42 1 0.00000000 0.00000000 0.09250100 1.0
Co Co43 1 0.71337600 0.00000000 0.00000000 1.0
Co Co44 1 0.33333333 0.38004267 0.66666667 1.0
Co Co45 1 0.61995733 0.95329067 0.66666667 1.0
Co Co46 1 0.33333333 0.95329067 0.66666667 1.0
Co Co47 1 0.04670933 0.38004267 0.66666667 1.0
Co Co48 1 0.28662400 0.00000000 0.00000000 1.0
Co Co49 1 0.50127600 0.00255200 0.84328100 1.0
Co Co50 1 0.99744800 0.49872400 0.84328100 1.0
Co Co51 1 0.50127600 0.49872400 0.84328100 1.0
Co Co52 1 0.83205733 0.66411467 0.82338567 1.0
Co Co53 1 0.33588533 0.16794267 0.82338567 1.0
Co Co54 1 0.83205733 0.16794267 0.82338567 1.0
Co Co55 1 0.66666667 0.33333333 0.24083233 1.0
Co Co56 1 0.66666667 0.33333333 0.42583433 1.0
|
[
[
2.4283499395384345,
2.1664019374949812,
2.762526253577957
],
[
4.624082449167783,
4.1252790686822145,
5.260423531446661
],
[
0,
0,
3.192711235
],
[
0.3598599800133608,
3.145840503088598,
6.794804298756154
],
[
3.166356214339748,
1.2437222545609833e-18,
6.794804298756154
],
[
4.723894075344364,
1.8033467767145326,
0.8187636575123088
],
[
2.534827327184554,
6.291681006177196,
5.608648112041837
],
[
0.5134309462040225,
4.488334229462663,
2.4143016729827806
],
[
5.237325021548386,
6.291681006177196,
3.23306533049509
],
[
0.20628901382269904,
1.8033467767145326,
4.7898844545295285
],
[
2.328538313361855,
4.488334229462663,
7.204186127512309
],
[
4.62246744215077,
4.1238382737318,
2.090318438161051
],
[
4.265362550144391,
1.0020823255348479,
4.852338674470693
],
[
1.4803528509880068,
4.1238382737318,
4.852338674470693
],
[
2.4299649465554483,
2.167842732445396,
5.932631346863568
],
[
2.787069838561827,
5.2895986806423485,
3.1706111105539243
],
[
5.572079537718212,
2.167842732445396,
3.1706111105539247
],
[
0.6523570483877144,
0.5819867847523978,
0.7421308780645633
],
[
6.400075340318504,
5.7096942214248,
7.2808189069600555
]
] |
[
[
6.332712428679496,
0,
0.8187636575123088
],
[
0.7197199600267216,
6.291681006177196,
0.8187636575123088
],
[
0,
0,
6.38542247
]
] |
[
59,
59,
13,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.145065
| 0
| 0.074508
| 166
| 166
|
[
"Al",
"Co",
"Pr"
] |
mp-22213
|
mp-22213
|
MnSn(BO3)2
|
# generated using pymatgen
data_MnSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89133803
_cell_length_b 5.89133802
_cell_length_c 5.89133854
_cell_angle_alpha 48.43624421
_cell_angle_beta 48.43623976
_cell_angle_gamma 48.43624595
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSn(BO3)2
_chemical_formula_sum 'Mn1 Sn1 B2 O6'
_cell_volume 104.97284143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.49999900 1
B B2 1 0.75542900 0.75542900 0.75542900 1
B B3 1 0.24457200 0.24457100 0.24457100 1
O O4 1 0.04676600 0.74209500 0.47348600 1
O O5 1 0.74209400 0.47348600 0.04676700 1
O O6 1 0.52651300 0.95323300 0.25790600 1
O O7 1 0.47348500 0.04676700 0.74209400 1
O O8 1 0.95323500 0.25790500 0.52651200 1
O O9 1 0.25790500 0.52651400 0.95323400 1
|
# generated using pymatgen
data_MnSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83338950
_cell_length_b 4.83338950
_cell_length_c 15.56553351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSn(BO3)2
_chemical_formula_sum 'Mn3 Sn3 B6 O18'
_cell_volume 314.91854102
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn2 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn3 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn4 1 1.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.83333333 1.0
B B6 1 0.66666667 0.33333333 0.08876233 1.0
B B7 1 0.00000000 0.00000000 0.24457100 1.0
B B8 1 0.33333333 0.66666667 0.42209567 1.0
B B9 1 0.66666667 0.33333333 0.57790433 1.0
B B10 1 0.00000000 0.00000000 0.75542900 1.0
B B11 1 0.33333333 0.66666667 0.91123767 1.0
O O12 1 0.95931700 0.61396300 0.08744900 1.0
O O13 1 0.65464600 0.04068300 0.08744900 1.0
O O14 1 0.28062967 0.98797933 0.24588433 1.0
O O15 1 0.38603700 0.34535400 0.08744900 1.0
O O16 1 0.70734967 0.71937033 0.24588433 1.0
O O17 1 0.01202067 0.29265033 0.24588433 1.0
O O18 1 0.62598367 0.94729633 0.42078233 1.0
O O19 1 0.32131267 0.37401633 0.42078233 1.0
O O20 1 0.94729633 0.32131267 0.57921767 1.0
O O21 1 0.05270367 0.67868733 0.42078233 1.0
O O22 1 0.37401633 0.05270367 0.57921767 1.0
O O23 1 0.67868733 0.62598367 0.57921767 1.0
O O24 1 0.29265033 0.28062967 0.75411567 1.0
O O25 1 0.98797933 0.70734967 0.75411567 1.0
O O26 1 0.61396300 0.65464600 0.91255100 1.0
O O27 1 0.71937033 0.01202067 0.75411567 1.0
O O28 1 0.04068300 0.38603700 0.91255100 1.0
O O29 1 0.34535400 0.95931700 0.91255100 1.0
|
[
[
0,
0,
0
],
[
3.083048317097279,
2.0211145371813766,
4.928387424701551
],
[
4.65804821427296,
3.0536170674167797,
7.318148358999132
],
[
1.508050178013506,
0.9886160491750473,
2.5386107991004394
],
[
3.3533771929347154,
0.18903888489164852,
5.909848048167452
],
[
3.39179798236325,
2.9997139427101533,
6.755908874274449
],
[
5.1275138136022,
2.128286156629956,
4.4794914986151495
],
[
1.038579304408541,
1.9139348332746484,
5.377279385363775
],
[
2.812721199351751,
3.853194231700179,
3.9469228926092006
],
[
2.7742968937394004,
1.042511089423526,
3.100852209739484
]
] |
[
[
4.408004725446476,
0,
1.9827124378588576
],
[
1.7580919087480817,
4.042229074362753,
1.982712088867166
],
[
0,
0,
5.89133854
]
] |
[
25,
50,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.498981
| 2.5711
| 0
| 148
| 148
|
[
"B",
"Mn",
"O",
"Sn"
] |
mp-867269
|
mp-867269
|
LiHo2Os
|
# generated using pymatgen
data_LiHo2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87503315
_cell_length_b 4.87503315
_cell_length_c 4.87503315
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Os
_chemical_formula_sum 'Li1 Ho2 Os1'
_cell_volume 81.92523999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiHo2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89433800
_cell_length_b 6.89433800
_cell_length_c 6.89433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Os
_chemical_formula_sum 'Li4 Ho8 Os4'
_cell_volume 327.70095964
_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
Ho Ho4 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho5 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho6 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho7 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho8 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho9 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho10 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho11 1 0.25000000 0.75000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.8146017014608495,
1.9902239494421607,
4.875033149999999
],
[
4.221902552191275,
2.985335924163242,
7.312549725
],
[
1.4073008507304245,
0.9951119747210797,
2.4375165749999996
],
[
0,
0,
0
]
] |
[
[
4.221902552191275,
0,
2.437516575
],
[
1.4073008507304248,
3.9804478988843224,
2.4375165750000005
],
[
0,
0,
4.87503315
]
] |
[
3,
67,
67,
76
] |
[
1,
1,
1
] | -0.258611
| 0
| 0
| 225
| 225
|
[
"Ho",
"Li",
"Os"
] |
mp-1285501
|
mp-1285501
|
MnBO3
|
# generated using pymatgen
data_MnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71545155
_cell_length_b 5.60388632
_cell_length_c 7.47226002
_cell_angle_alpha 74.88653718
_cell_angle_beta 87.66741910
_cell_angle_gamma 88.36872732
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBO3
_chemical_formula_sum 'Mn4 B4 O12'
_cell_volume 190.43316385
_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 0.50005400 0.49984400 0.49994400 1
Mn Mn1 1 0.50003500 0.50014100 0.99995200 1
Mn Mn2 1 0.00007000 0.00001600 0.00006200 1
Mn Mn3 1 0.99983000 0.99984800 0.49998000 1
B B4 1 0.98359100 0.49051600 0.23824400 1
B B5 1 0.52137700 0.99886900 0.74245200 1
B B6 1 0.01662400 0.50936100 0.76180400 1
B B7 1 0.47839500 0.00130600 0.25757800 1
O O8 1 0.81395600 0.99471600 0.73573100 1
O O9 1 0.27742100 0.50420900 0.22861200 1
O O10 1 0.15110200 0.64630300 0.59970700 1
O O11 1 0.62405800 0.16105800 0.11164200 1
O O12 1 0.63184000 0.83626100 0.39177000 1
O O13 1 0.17556400 0.37344500 0.90555100 1
O O14 1 0.36797600 0.16366700 0.60807600 1
O O15 1 0.82469800 0.62641600 0.09446300 1
O O16 1 0.84914000 0.35360200 0.40035100 1
O O17 1 0.37569800 0.83919400 0.88844000 1
O O18 1 0.18583400 0.00539500 0.26421000 1
O O19 1 0.72273500 0.49583300 0.77143100 1
|
# generated using pymatgen
data_MnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71545155
_cell_length_b 5.60388632
_cell_length_c 7.47226002
_cell_angle_alpha 74.88653718
_cell_angle_beta 87.66741910
_cell_angle_gamma 88.36872732
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBO3
_chemical_formula_sum 'Mn4 B4 O12'
_cell_volume 190.43316414
_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 0.50000000 0.50000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
B B4 1 0.98359100 0.49051600 0.23824400 1.0
B B5 1 0.52137700 0.99886900 0.74245200 1.0
B B6 1 0.01640900 0.50948400 0.76175600 1.0
B B7 1 0.47862300 0.00113100 0.25754800 1.0
O O8 1 0.81395600 0.99471600 0.73573100 1.0
O O9 1 0.27742100 0.50420900 0.22861200 1.0
O O10 1 0.15110200 0.64630300 0.59970700 1.0
O O11 1 0.62405800 0.16105800 0.11164200 1.0
O O12 1 0.63184000 0.83626100 0.39177000 1.0
O O13 1 0.17556400 0.37344500 0.90555100 1.0
O O14 1 0.36816000 0.16373900 0.60823000 1.0
O O15 1 0.82443600 0.62655500 0.09444900 1.0
O O16 1 0.84889800 0.35369700 0.40029300 1.0
O O17 1 0.37594200 0.83894200 0.88835800 1.0
O O18 1 0.18604400 0.00528400 0.26426900 1.0
O O19 1 0.72257900 0.49579100 0.77138800 1.0
|
[
[
2.4060825066418547,
2.7037205611451878,
4.562007814973482
],
[
2.406022729776501,
2.7053270723900162,
8.298627905939675
],
[
0.00033141039550354796,
0.00008654606032746818,
0.0005000921757677919
],
[
4.810871226827756,
5.40830658289365,
5.388753491880952
],
[
4.6833544110229,
2.653264207974274,
2.6856879584126507
],
[
2.5565206399685896,
5.4030110458273635,
7.107312798285448
],
[
0.12933366454173384,
2.7551992396537197,
6.439819918024684
],
[
2.254110064053408,
0.007064322174229591,
2.018410967918351
],
[
3.9346036913459335,
5.380546934043616,
7.107175148093412
],
[
1.357574369314543,
2.7273314082282756,
2.4981948534853733
],
[
0.7766465166235669,
3.495936151738979,
5.4544850090999155
],
[
2.956405802477888,
0.8711834615138357,
1.1893097582699281
],
[
3.0606879108650276,
4.523443434719304,
4.270537634931546
],
[
0.8645754902975905,
2.02001209368696,
7.345850367786221
],
[
1.7501253657831917,
0.8852958784759835,
4.853458785955993
],
[
3.9483324255648786,
3.3883648078807065,
1.7793890942491337
],
[
4.03617157464419,
1.912678751494588,
3.6711436827928448
],
[
1.8541572278467269,
4.539308409403083,
7.936912000139997
],
[
0.8761054113215291,
0.029182249716668177,
2.017793530536664
],
[
3.454852248730121,
2.6820245456468457,
6.627505421413763
]
] |
[
[
4.711544387513638,
0,
0.19191874553086286
],
[
0.10014302359958285,
5.409128770466761,
1.461108896289466
],
[
0,
0,
7.47226002
]
] |
[
25,
25,
25,
25,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.396754
| 0.5986
| 0.029833
| 2
| 2
|
[
"B",
"Mn",
"O"
] |
mp-1227799
|
mp-1227799
|
Ca2ZrTi(SiO5)2
|
# generated using pymatgen
data_Ca2ZrTi(SiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55410300
_cell_length_b 5.62226609
_cell_length_c 7.31170787
_cell_angle_alpha 104.09965052
_cell_angle_beta 103.88679150
_cell_angle_gamma 105.78672990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZrTi(SiO5)2
_chemical_formula_sum 'Ca2 Zr1 Ti1 Si2 O10'
_cell_volume 201.28777020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17708400 0.84063300 0.26108700 1
Ca Ca1 1 0.82291600 0.15936700 0.73891300 1
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.17108200 0.81159700 0.74519900 1
Si Si5 1 0.82891800 0.18840300 0.25480100 1
O O6 1 0.57784300 0.42016700 0.73673100 1
O O7 1 0.42215700 0.57983300 0.26326900 1
O O8 1 0.87529600 0.74851600 0.58585900 1
O O9 1 0.76389300 0.89392900 0.09955800 1
O O10 1 0.12470400 0.25148400 0.41414100 1
O O11 1 0.23610700 0.10607100 0.90044200 1
O O12 1 0.82897400 0.39222900 0.12564300 1
O O13 1 0.38678300 0.80858700 0.62309600 1
O O14 1 0.17102600 0.60777100 0.87435700 1
O O15 1 0.61321700 0.19141300 0.37690400 1
|
# generated using pymatgen
data_Ca2ZrTi(SiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55410300
_cell_length_b 5.62226609
_cell_length_c 7.31170787
_cell_angle_alpha 104.09965052
_cell_angle_beta 103.88679150
_cell_angle_gamma 105.78672990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZrTi(SiO5)2
_chemical_formula_sum 'Ca2 Zr1 Ti1 Si2 O10'
_cell_volume 201.28777028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17708400 0.84063300 0.26108700 1.0
Ca Ca1 1 0.82291600 0.15936700 0.73891300 1.0
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.17108200 0.81159700 0.74519900 1.0
Si Si5 1 0.82891800 0.18840300 0.25480100 1.0
O O6 1 0.57784300 0.42016700 0.73673100 1.0
O O7 1 0.42215700 0.57983300 0.26326900 1.0
O O8 1 0.87529600 0.74851600 0.58585900 1.0
O O9 1 0.76389300 0.89392900 0.09955800 1.0
O O10 1 0.12470400 0.25148400 0.41414100 1.0
O O11 1 0.23610700 0.10607100 0.90044200 1.0
O O12 1 0.82897400 0.39222900 0.12564300 1.0
O O13 1 0.38678300 0.80858700 0.62309600 1.0
O O14 1 0.17102600 0.60777100 0.87435700 1.0
O O15 1 0.61321700 0.19141300 0.37690400 1.0
|
[
[
-0.6543837389816531,
4.2921401548107365,
0.52157690842186
],
[
4.13190330723579,
0.8137028882422206,
4.087487449010157
],
[
1.738759784127069,
2.5529215215264784,
-1.3513217562839914
],
[
1.738759784127069,
2.5529215215264784,
2.3045321787160087
],
[
-0.6311630414639223,
4.143886896212651,
4.109031871409731
],
[
4.108682609718061,
0.9619561468403062,
0.5000324860222854
],
[
2.31129118112296,
2.145306753870432,
4.041016808949989
],
[
1.1662283871311778,
2.9605362891825253,
0.5680475484820288
],
[
3.286547227819175,
3.8218052112138268,
2.0916591505554507
],
[
2.407531806869986,
4.564261165633287,
-1.5146933262258027
],
[
0.19097234043496264,
1.2840378318391297,
2.5174052068765667
],
[
1.069987761384152,
0.5415818774196702,
6.12375768365782
],
[
3.7188111992096577,
2.002659710933618,
-0.7235749835398612
],
[
0.537608325922575,
4.128518308653061,
2.932841772424817
],
[
-0.2412916309555196,
3.1031833321193383,
5.332639340971879
],
[
2.9399112423315628,
0.9773247343998956,
1.6762225850072008
]
] |
[
[
5.391766766586693,
0,
-1.3330083530647037
],
[
-1.9142471983325555,
5.105843043052957,
-1.3696351595032794
],
[
0,
0,
7.31170787
]
] |
[
20,
20,
40,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.515865
| 3.1437
| 0.014801
| 2
| 2
|
[
"Ca",
"O",
"Si",
"Ti",
"Zr"
] |
mp-6253
|
mp-6253
|
KLiBeF4
|
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13905459
_cell_length_b 5.13905459
_cell_length_c 8.74568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000763
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 200.02804569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.49815700 1
K K1 1 0.00000000 0.00000000 0.99815700 1
Li Li2 1 0.66666700 0.33333300 0.30320200 1
Li Li3 1 0.33333300 0.66666700 0.80320200 1
Be Be4 1 0.33333300 0.66666700 0.19549400 1
Be Be5 1 0.66666700 0.33333300 0.69549400 1
F F6 1 0.62064000 0.66256500 0.25098700 1
F F7 1 0.66256500 0.04192500 0.75098700 1
F F8 1 0.33333300 0.66666700 0.01618700 1
F F9 1 0.66666700 0.33333300 0.51618700 1
F F10 1 0.33743500 0.95807500 0.25098700 1
F F11 1 0.37936000 0.33743500 0.75098700 1
F F12 1 0.95807500 0.62064000 0.75098700 1
F F13 1 0.04192500 0.37936000 0.25098700 1
|
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13905459
_cell_length_b 5.13905459
_cell_length_c 8.74568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 200.02806085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.49815700 1.0
K K1 1 0.00000000 0.00000000 0.99815700 1.0
Li Li2 1 0.66666667 0.33333333 0.30320200 1.0
Li Li3 1 0.33333333 0.66666667 0.80320200 1.0
Be Be4 1 0.33333333 0.66666667 0.19549400 1.0
Be Be5 1 0.66666667 0.33333333 0.69549400 1.0
F F6 1 0.62064000 0.66256500 0.25098700 1.0
F F7 1 0.66256500 0.04192500 0.75098700 1.0
F F8 1 0.33333333 0.66666667 0.01618700 1.0
F F9 1 0.66666667 0.33333333 0.51618700 1.0
F F10 1 0.33743500 0.95807500 0.25098700 1.0
F F11 1 0.37936000 0.33743500 0.75098700 1.0
F F12 1 0.95807500 0.62064000 0.75098700 1.0
F F13 1 0.04192500 0.37936000 0.25098700 1.0
|
[
[
0,
0,
4.388960797455001
],
[
0,
0,
0.016118297455000343
],
[
-5.602575439624997e-16,
2.967034664976811,
6.093975816630001
],
[
2.569526998663068,
1.4835173324884052,
1.7211333166300014
],
[
2.569526998663068,
1.4835173324884052,
7.035956056610001
],
[
-5.602575439624997e-16,
2.967034664976811,
2.6631135566100013
],
[
1.8418241050066941,
0.18658939249372905,
6.550631758905
],
[
0.759320923374923,
1.6883614057584044,
2.1777892589050007
],
[
2.569526998663068,
1.4835173324884052,
8.604118596905002
],
[
-5.602575439624997e-16,
2.967034664976811,
4.231276096905001
],
[
1.8102060752881446,
2.7621905917068115,
6.550631758905
],
[
0.7277028936563733,
4.263962604971487,
2.1777892589050016
],
[
-1.4870238170312977,
2.94877998420054,
2.1777892589050007
],
[
4.056550815694365,
1.5017720132646752,
6.550631758905001
]
] |
[
[
5.139053997326136,
0,
1.455775515948228e-15
],
[
-2.569526998663069,
4.450551997465216,
3.1467633771435065e-16
],
[
0,
0,
8.745685
]
] |
[
19,
19,
3,
3,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.357589
| 6.8545
| 0
| 173
| 173
|
[
"Be",
"F",
"K",
"Li"
] |
mp-557865
|
mp-557865
|
NO2
|
# generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49678355
_cell_length_b 7.49678355
_cell_length_c 7.49678355
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N6 O12'
_cell_volume 324.34187633
_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
N N0 1 0.89414200 0.50000000 0.39414200 1
N N1 1 0.50000000 0.39414200 0.89414200 1
N N2 1 0.10585800 0.50000000 0.60585800 1
N N3 1 0.60585800 0.10585800 0.50000000 1
N N4 1 0.50000000 0.60585800 0.10585800 1
N N5 1 0.39414200 0.89414200 0.50000000 1
O O6 1 0.62840900 0.78802900 0.15961900 1
O O7 1 0.37159100 0.53121000 0.15961900 1
O O8 1 0.84038100 0.37159100 0.21197100 1
O O9 1 0.37159100 0.21197100 0.84038100 1
O O10 1 0.15961900 0.62840900 0.78802900 1
O O11 1 0.15961900 0.37159100 0.53121000 1
O O12 1 0.84038100 0.62840900 0.46879000 1
O O13 1 0.46879000 0.84038100 0.62840900 1
O O14 1 0.21197100 0.84038100 0.37159100 1
O O15 1 0.62840900 0.46879000 0.84038100 1
O O16 1 0.78802900 0.15961900 0.62840900 1
O O17 1 0.53121000 0.15961900 0.37159100 1
|
# generated using pymatgen
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65654000
_cell_length_b 8.65654000
_cell_length_c 8.65654000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N12 O24'
_cell_volume 648.68375305
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N N0 1 0.39414200 0.50000000 0.00000000 1.0
N N1 1 0.50000000 0.00000000 0.39414200 1.0
N N2 1 0.10585800 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.10585800 0.00000000 1.0
N N4 1 0.00000000 0.50000000 0.10585800 1.0
N N5 1 0.00000000 0.39414200 0.50000000 1.0
N N6 1 0.89414200 0.00000000 0.50000000 1.0
N N7 1 0.00000000 0.50000000 0.89414200 1.0
N N8 1 0.60585800 0.50000000 0.00000000 1.0
N N9 1 0.00000000 0.60585800 0.50000000 1.0
N N10 1 0.50000000 0.00000000 0.60585800 1.0
N N11 1 0.50000000 0.89414200 0.00000000 1.0
O O12 1 0.00000000 0.62840950 0.15961950 1.0
O O13 1 0.00000000 0.37159050 0.15961950 1.0
O O14 1 0.34038050 0.50000000 0.87159050 1.0
O O15 1 0.50000000 0.87159050 0.34038050 1.0
O O16 1 0.15961950 0.00000000 0.62840950 1.0
O O17 1 0.15961950 0.00000000 0.37159050 1.0
O O18 1 0.34038050 0.50000000 0.12840950 1.0
O O19 1 0.12840950 0.34038050 0.50000000 1.0
O O20 1 0.87159050 0.34038050 0.50000000 1.0
O O21 1 0.50000000 0.12840950 0.34038050 1.0
O O22 1 0.62840950 0.15961950 0.00000000 1.0
O O23 1 0.37159050 0.15961950 0.00000000 1.0
O O24 1 0.50000000 0.12840950 0.65961950 1.0
O O25 1 0.50000000 0.87159050 0.65961950 1.0
O O26 1 0.84038050 0.00000000 0.37159050 1.0
O O27 1 0.00000000 0.37159050 0.84038050 1.0
O O28 1 0.65961950 0.50000000 0.12840950 1.0
O O29 1 0.65961950 0.50000000 0.87159050 1.0
O O30 1 0.84038050 0.00000000 0.62840950 1.0
O O31 1 0.62840950 0.84038050 0.00000000 1.0
O O32 1 0.37159050 0.84038050 0.00000000 1.0
O O33 1 0.00000000 0.62840950 0.84038050 1.0
O O34 1 0.12840950 0.65961950 0.50000000 1.0
O O35 1 0.87159050 0.65961950 0.50000000 1.0
|
[
[
3.908121698739993,
0.6479672065188607,
1.9698648406967834
],
[
-1.0188007463883808,
3.0605490681803,
3.027990858850302
],
[
-0.37410404119264795,
5.47313092984174,
0.5290630087492421
],
[
1.3929047875810256,
3.7085162746991607,
-1.9698648415277449
],
[
4.552818403935724,
3.060549068180301,
-0.5290630094042758
],
[
2.1411128699663196,
2.4125818616614403,
4.46879269097377
],
[
3.719030549955264,
3.8465592798703647,
-0.15598557590782564
],
[
4.626633430748916,
2.2745449775883717,
-1.439522382284846
],
[
5.005716902821047,
0.9770496845258796,
2.3429472717461803
],
[
-0.18501289240791974,
2.2745388564902354,
2.6549134253538513
],
[
-1.4716992452737023,
5.144048451834722,
0.15598057769984533
],
[
0.343502982295944,
5.144054572932858,
1.4395223815057538
],
[
3.1905146752514013,
0.9770435634277433,
1.059405467940272
],
[
1.8773055198657245,
1.29750141416063,
4.841872623308723
],
[
2.784904866641719,
2.8695095953444865,
3.5583258212203024
],
[
-1.0926157732015718,
3.8465531587722284,
3.9384502317308727
],
[
0.749112790905625,
3.2515885410161154,
-1.0593979717742774
],
[
1.6567121376816194,
4.823596722199971,
-2.342944773862697
]
] |
[
[
7.068035315094692,
0,
-2.498927851107947
],
[
-3.5340176575473463,
6.1210981363606,
-2.4989278494460265
],
[
0,
0,
7.496783549999999
]
] |
[
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.666774
| 2.8748
| 0.019506
| 204
| 204
|
[
"N",
"O"
] |
mp-13250
|
mp-13250
|
LaSnPt
|
# generated using pymatgen
data_LaSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73249243
_cell_length_b 7.73249243
_cell_length_c 4.21186100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000366
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPt
_chemical_formula_sum 'La3 Sn3 Pt3'
_cell_volume 218.09396722
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.41326000 0.41326000 0.00000000 1
La La1 1 0.58674000 0.00000000 0.00000000 1
La La2 1 0.00000000 0.58674000 0.00000000 1
Sn Sn3 1 0.00000000 0.24903100 0.50000000 1
Sn Sn4 1 0.75096900 0.75096900 0.50000000 1
Sn Sn5 1 0.24903100 0.00000000 0.50000000 1
Pt Pt6 1 0.33333300 0.66666700 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_LaSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73249243
_cell_length_b 7.73249243
_cell_length_c 4.21186100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPt
_chemical_formula_sum 'La3 Sn3 Pt3'
_cell_volume 218.09397540
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.41326000 0.41326000 0.00000000 1.0
La La1 1 0.58674000 0.00000000 0.00000000 1.0
La La2 1 0.00000000 0.58674000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.24903100 0.50000000 1.0
Sn Sn4 1 0.75096900 0.75096900 0.50000000 1.0
Sn Sn5 1 0.24903100 0.00000000 0.50000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
4.211861000000002,
3.92912472996719,
5.464011376799663
],
[
4.211861000000001,
2.7674099020115235,
1.5977650875904201
],
[
2.5638142883273997e-15,
6.696534631978713,
0.6707168211464851
],
[
2.1059305000000026,
6.696534631978713,
-1.9406154648963851
],
[
2.1059305000000004,
1.6676447159362908,
6.7696773753598976
],
[
2.1059305000000017,
5.028889916042422,
2.903431375073056
],
[
2.1059305000000017,
4.464356421319143,
2.851788562383459e-7
],
[
0,
0,
0
],
[
2.105930500000001,
2.232178210659572,
3.866246357589428
]
] |
[
[
4.211861,
0,
2.579021046051785e-16
],
[
2.5638142883273997e-15,
6.696534631978713,
-3.866245787231715
],
[
0,
0,
7.73249243
]
] |
[
57,
57,
57,
50,
50,
50,
78,
78,
78
] |
[
1,
1,
1
] | -1.078406
| 0
| 0
| 189
| 189
|
[
"La",
"Pt",
"Sn"
] |
mp-21323
|
mp-21323
|
DyGeIr
|
# generated using pymatgen
data_DyGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33114000
_cell_length_b 6.90703200
_cell_length_c 7.61652900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGeIr
_chemical_formula_sum 'Dy4 Ge4 Ir4'
_cell_volume 227.85092195
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.49705400 0.80769600 1
Dy Dy1 1 0.25000000 0.00294600 0.30769600 1
Dy Dy2 1 0.75000000 0.99705400 0.69230400 1
Dy Dy3 1 0.25000000 0.50294600 0.19230400 1
Ge Ge4 1 0.25000000 0.79218800 0.89078500 1
Ge Ge5 1 0.25000000 0.29218800 0.60921500 1
Ge Ge6 1 0.75000000 0.20781200 0.10921500 1
Ge Ge7 1 0.75000000 0.70781200 0.39078500 1
Ir Ir8 1 0.25000000 0.66116300 0.56648300 1
Ir Ir9 1 0.25000000 0.16116300 0.93351700 1
Ir Ir10 1 0.75000000 0.83883700 0.06648300 1
Ir Ir11 1 0.75000000 0.33883700 0.43351700 1
|
# generated using pymatgen
data_DyGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33114000
_cell_length_b 6.90703200
_cell_length_c 7.61652900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGeIr
_chemical_formula_sum 'Dy4 Ge4 Ir4'
_cell_volume 227.85092195
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.49705400 0.19230400 1.0
Dy Dy1 1 0.25000000 0.00294600 0.69230400 1.0
Dy Dy2 1 0.75000000 0.99705400 0.30769600 1.0
Dy Dy3 1 0.25000000 0.50294600 0.80769600 1.0
Ge Ge4 1 0.25000000 0.79218800 0.10921500 1.0
Ge Ge5 1 0.25000000 0.29218800 0.39078500 1.0
Ge Ge6 1 0.75000000 0.20781200 0.89078500 1.0
Ge Ge7 1 0.75000000 0.70781200 0.60921500 1.0
Ir Ir8 1 0.25000000 0.66116300 0.43351700 1.0
Ir Ir9 1 0.25000000 0.16116300 0.06648300 1.0
Ir Ir10 1 0.75000000 0.83883700 0.93351700 1.0
Ir Ir11 1 0.75000000 0.33883700 0.56648300 1.0
|
[
[
3.248355,
3.433167883728,
6.151840007184
],
[
1.082785,
0.020348116272,
2.343575507184
],
[
3.2483549999999997,
6.886683883728,
5.272953492816001
],
[
1.0827849999999999,
3.473864116272,
1.4646889928160003
],
[
1.0827849999999997,
5.471667866016,
6.784689785265001
],
[
1.0827849999999999,
2.018151866016,
4.640103714735
],
[
3.248355,
1.435364133984,
0.8318392147350003
],
[
3.2483549999999997,
4.888880133984,
2.9764252852650004
],
[
1.0827849999999999,
4.566673998215999,
4.314634197507
],
[
1.082785,
1.113157998216,
7.110159302493001
],
[
3.2483549999999997,
5.793874001784,
0.5063696975070006
],
[
3.248355,
2.340358001784,
3.3018948024930004
]
] |
[
[
4.33114,
0,
2.652058368829534e-16
],
[
-4.2293373152041705e-16,
6.907032,
4.2293373152041705e-16
],
[
0,
0,
7.616529
]
] |
[
66,
66,
66,
66,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.935849
| 0
| 0
| 62
| 62
|
[
"Dy",
"Ge",
"Ir"
] |
mp-983850
|
mp-983850
|
Ca2AgAu
|
# generated using pymatgen
data_Ca2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19579517
_cell_length_b 5.19579517
_cell_length_c 5.19579517
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgAu
_chemical_formula_sum 'Ca2 Ag1 Au1'
_cell_volume 99.18387424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34796400
_cell_length_b 7.34796400
_cell_length_c 7.34796400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgAu
_chemical_formula_sum 'Ca8 Ag4 Au4'
_cell_volume 396.73549644
_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 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4998968700268285,
1.0605872478764482,
2.597897585
],
[
4.499690610080485,
3.1817617436293446,
7.793692755
],
[
2.999793740053657,
2.121174495752897,
5.19579517
],
[
0,
0,
0
]
] |
[
[
4.499690610080486,
0,
2.5978975850000006
],
[
1.4998968700268276,
4.242348991505793,
2.597897585
],
[
0,
0,
5.195795169999999
]
] |
[
20,
20,
47,
79
] |
[
1,
1,
1
] | -0.558275
| 0
| 0.015627
| 225
| 225
|
[
"Ag",
"Au",
"Ca"
] |
mp-571098
|
mp-571098
|
Lu(FeSi)2
|
# generated using pymatgen
data_Lu(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45053789
_cell_length_b 5.45053789
_cell_length_c 5.45053789
_cell_angle_alpha 137.84266071
_cell_angle_beta 137.84266071
_cell_angle_gamma 61.14405657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(FeSi)2
_chemical_formula_sum 'Lu1 Fe2 Si2'
_cell_volume 72.13320506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.36794500 0.36794500 0.00000000 1
Si Si4 1 0.63205500 0.63205500 0.00000000 1
|
# generated using pymatgen
data_Lu(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92056600
_cell_length_b 3.92056600
_cell_length_c 9.38572201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(FeSi)2
_chemical_formula_sum 'Lu2 Fe4 Si4'
_cell_volume 144.26641045
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.63205500 1.0
Si Si7 1 0.50000000 0.50000000 0.86794500 1.0
Si Si8 1 0.50000000 0.50000000 0.13205500 1.0
Si Si9 1 0.00000000 0.00000000 0.36794500 1.0
|
[
[
0,
0,
0
],
[
2.6078028043981765,
0.9044087155271032,
1.3152395044453138
],
[
0.5069462189529867,
2.7132261465813095,
1.3152395044647511
],
[
1.146056329396944,
1.3310906593384801,
2.9733697628694635
],
[
1.96869269395422,
2.286544202769933,
-0.34289075395939894
]
] |
[
[
3.658231097120772,
0,
-1.4100294405644045
],
[
-0.5434820737696084,
3.617634862108413,
-1.4100294405255311
],
[
0,
0,
5.45053789
]
] |
[
71,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.643514
| 0
| 0
| 139
| 139
|
[
"Fe",
"Lu",
"Si"
] |
mp-567093
|
mp-567093
|
Yb(SiOs)2
|
# generated using pymatgen
data_Yb(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64606834
_cell_length_b 5.64606834
_cell_length_c 5.64606834
_cell_angle_alpha 136.19084564
_cell_angle_beta 136.19084564
_cell_angle_gamma 63.68542252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiOs)2
_chemical_formula_sum 'Yb1 Si2 Os2'
_cell_volume 85.11838656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.36886000 0.36886000 0.00000000 1
Si Si2 1 0.63114000 0.63114000 0.00000000 1
Os Os3 1 0.25000000 0.75000000 0.50000000 1
Os Os4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Yb(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21266600
_cell_length_b 4.21266600
_cell_length_c 9.59266601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiOs)2
_chemical_formula_sum 'Yb2 Si4 Os4'
_cell_volume 170.23677340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.63114000 1.0
Si Si3 1 0.50000000 0.50000000 0.86886000 1.0
Si Si4 1 0.50000000 0.50000000 0.13114000 1.0
Si Si5 1 0.00000000 0.00000000 0.36886000 1.0
Os Os6 1 0.00000000 0.50000000 0.75000000 1.0
Os Os7 1 0.50000000 0.00000000 0.75000000 1.0
Os Os8 1 0.50000000 0.00000000 0.25000000 1.0
Os Os9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2086139297595324,
1.4227362526845386,
3.0058277041099593
],
[
2.0680057355864863,
2.434380953530661,
-0.5029297585003549
],
[
0.5031953961733218,
2.8928379046613992,
1.2514489729852871
],
[
2.7734242691726965,
0.9642793015537997,
1.2514489726243174
]
] |
[
[
3.9085387056723846,
0,
-1.5715851975561677
],
[
-0.6319190403263659,
3.857117206215199,
-1.5715851968342291
],
[
0,
0,
5.64606834
]
] |
[
70,
14,
14,
76,
76
] |
[
1,
1,
1
] | -0.604016
| 0
| 0
| 139
| 139
|
[
"Os",
"Si",
"Yb"
] |
mp-1069809
|
mp-1069809
|
BaSi3Pt
|
# generated using pymatgen
data_BaSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98116050
_cell_length_b 5.98116050
_cell_length_c 5.98116050
_cell_angle_alpha 136.50760120
_cell_angle_beta 136.50760120
_cell_angle_gamma 63.19654450
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi3Pt
_chemical_formula_sum 'Ba1 Si3 Pt1'
_cell_volume 100.06712856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60009700 0.60009700 0.00000000 1
Si Si1 1 0.99656000 0.99656000 0.00000000 1
Si Si2 1 0.35612600 0.85612600 0.50000000 1
Si Si3 1 0.85612600 0.35612600 0.50000000 1
Pt Pt4 1 0.24989100 0.24989100 0.00000000 1
|
# generated using pymatgen
data_BaSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43199000
_cell_length_b 4.43199000
_cell_length_c 10.18882000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi3Pt
_chemical_formula_sum 'Ba2 Si6 Pt2'
_cell_volume 200.13425708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10009700 1.0
Ba Ba1 1 0.00000000 0.00000000 0.60009700 1.0
Si Si2 1 0.50000000 0.50000000 0.49656000 1.0
Si Si3 1 0.00000000 0.50000000 0.35612600 1.0
Si Si4 1 0.50000000 0.00000000 0.35612600 1.0
Si Si5 1 0.00000000 0.00000000 0.99656000 1.0
Si Si6 1 0.50000000 0.00000000 0.85612600 1.0
Si Si7 1 0.00000000 0.50000000 0.85612600 1.0
Pt Pt8 1 0.00000000 0.00000000 0.24989100 1.0
Pt Pt9 1 0.50000000 0.50000000 0.74989100 1.0
|
[
[
2.077298642001499,
2.4388803773117482,
-0.7733666646465959
],
[
3.4496968567965083,
4.0501629383479605,
2.667239716231357
],
[
0.9052780616934195,
3.479418997106132,
2.269534775329335
],
[
3.2910592527134215,
1.4473472009533859,
2.269534774970592
],
[
0.8650238793868272,
1.0155929064248117,
2.1686174223672134
]
] |
[
[
4.116583579635092,
0,
-1.642033796381383
],
[
-0.6549788024049116,
4.064143592305491,
-1.6420337956638968
],
[
0,
0,
5.9811605000000005
]
] |
[
56,
14,
14,
14,
78
] |
[
1,
1,
1
] | -0.552624
| 0
| 0.002521
| 107
| 107
|
[
"Ba",
"Pt",
"Si"
] |
mp-976341
|
mp-976341
|
Nd2ZnAg
|
# generated using pymatgen
data_Nd2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27722559
_cell_length_b 5.27722559
_cell_length_c 5.27722559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2ZnAg
_chemical_formula_sum 'Nd2 Zn1 Ag1'
_cell_volume 103.92068031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Nd Nd1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46312400
_cell_length_b 7.46312400
_cell_length_c 7.46312400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2ZnAg
_chemical_formula_sum 'Nd8 Zn4 Ag4'
_cell_volume 415.68272142
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd7 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
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.5702114224413215,
3.231627488264475,
7.915838384999999
],
[
1.5234038074804404,
1.0772091627548248,
2.6386127949999993
],
[
0,
0,
0
],
[
3.0468076149608816,
2.1544183255096496,
5.277225589999999
]
] |
[
[
4.5702114224413215,
0,
2.638612795
],
[
1.5234038074804406,
4.308836651019301,
2.638612795
],
[
0,
0,
5.277225589999999
]
] |
[
60,
60,
30,
47
] |
[
1,
1,
1
] | -0.279925
| 0
| 0.005102
| 225
| 225
|
[
"Nd",
"Zn",
"Ag"
] |
mp-1219317
|
mp-1219317
|
Sm2Mn2Al2Fe13C
|
# generated using pymatgen
data_Sm2Mn2Al2Fe13C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48603989
_cell_length_b 6.43857497
_cell_length_c 6.42147412
_cell_angle_alpha 83.24273300
_cell_angle_beta 83.31143544
_cell_angle_gamma 82.82851659
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mn2Al2Fe13C
_chemical_formula_sum 'Sm2 Mn2 Al2 Fe13 C1'
_cell_volume 262.80652291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65497900 0.65509900 0.63993700 1
Sm Sm1 1 0.34502100 0.34490100 0.36006300 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Al Al4 1 0.89490400 0.89864400 0.89732200 1
Al Al5 1 0.10509600 0.10135600 0.10267800 1
Fe Fe6 1 0.34312200 0.34359800 0.85151900 1
Fe Fe7 1 0.34042600 0.85171300 0.34475700 1
Fe Fe8 1 0.85436400 0.34040600 0.34487200 1
Fe Fe9 1 0.65687800 0.65640200 0.14848100 1
Fe Fe10 1 0.65957400 0.14828700 0.65524300 1
Fe Fe11 1 0.14563600 0.65959400 0.65512800 1
Fe Fe12 1 0.28328600 0.71323200 0.99925800 1
Fe Fe13 1 0.72156000 0.00261100 0.28229400 1
Fe Fe14 1 0.99751700 0.28365000 0.71409200 1
Fe Fe15 1 0.27844000 0.99738900 0.71770600 1
Fe Fe16 1 0.00248300 0.71635000 0.28590800 1
Fe Fe17 1 0.71671400 0.28676800 0.00074200 1
Fe Fe18 1 0.50000000 0.00000000 0.00000000 1
C C19 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sm2Mn2Al2Fe13C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42147412
_cell_length_b 6.43857497
_cell_length_c 6.48603989
_cell_angle_alpha 82.82851659
_cell_angle_beta 83.31143544
_cell_angle_gamma 83.24273300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mn2Al2Fe13C
_chemical_formula_sum 'Sm2 Mn2 Al2 Fe13 C1'
_cell_volume 262.80652285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36006300 0.34490100 0.34502100 1.0
Sm Sm1 1 0.63993700 0.65509900 0.65497900 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1.0
Al Al4 1 0.10267800 0.10135600 0.10509600 1.0
Al Al5 1 0.89732200 0.89864400 0.89490400 1.0
Fe Fe6 1 0.14848100 0.65640200 0.65687800 1.0
Fe Fe7 1 0.65524300 0.14828700 0.65957400 1.0
Fe Fe8 1 0.65512800 0.65959400 0.14563600 1.0
Fe Fe9 1 0.85151900 0.34359800 0.34312200 1.0
Fe Fe10 1 0.34475700 0.85171300 0.34042600 1.0
Fe Fe11 1 0.34487200 0.34040600 0.85436400 1.0
Fe Fe12 1 0.00074200 0.28676800 0.71671400 1.0
Fe Fe13 1 0.71770600 0.99738900 0.27844000 1.0
Fe Fe14 1 0.28590800 0.71635000 0.00248300 1.0
Fe Fe15 1 0.28229400 0.00261100 0.72156000 1.0
Fe Fe16 1 0.71409200 0.28365000 0.99751700 1.0
Fe Fe17 1 0.99925800 0.71323200 0.28328600 1.0
Fe Fe18 1 0.00000000 0.00000000 0.50000000 1.0
C C19 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.526970160924714,
2.1912008690440485,
2.7843474718452352
],
[
4.5193139233892206,
4.161929069819709,
5.253405694643997
],
[
3.188884512622129,
0,
0.3739626099173183
],
[
6.712026554779096,
3.1765649694318783,
7.635859138161935
],
[
0.7226145803010964,
0.6439278380834756,
0.8399210562719033
],
[
6.323669504012838,
5.709202100780281,
7.1978321102173295
],
[
1.3857921444407468,
4.170207198130048,
4.8991976833938775
],
[
4.278120601972388,
0.9420865792442902,
4.887287358784107
],
[
4.619203587842224,
4.190486388894901,
1.9647614382808967
],
[
5.660491939873188,
2.1829227407337086,
3.1385554830953564
],
[
2.7681634823415457,
5.411043359619467,
3.150465807705126
],
[
2.4270804964717096,
2.162643549968856,
6.072991728208335
],
[
0.1964410310760243,
1.8218743663080819,
4.879691247665303
],
[
5.2441326622824,
6.336541916593383,
3.1444527308369086
],
[
2.3023459490340983,
4.551064631705052,
0.8057362151838713
],
[
1.802151422031534,
0.016588022270374165,
4.893300435652325
],
[
4.743938135279836,
1.802065307158705,
7.232016951305362
],
[
6.84984305323791,
4.531255572555675,
3.1580619188239307
],
[
1.6840457268574626e-17,
0,
3.2430199450000003
],
[
0.3342575295348381,
3.1765649694318783,
3.6449139733272986
]
] |
[
[
6.377769025244258,
0,
0.7479252198346366
],
[
0.6685150590696762,
6.3531299388637565,
0.8037880566545961
],
[
0,
0,
6.486039890000001
]
] |
[
62,
62,
25,
25,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] |
[
1,
1,
1
] | -0.058076
| 0
| 0.054734
| 2
| 2
|
[
"Al",
"C",
"Fe",
"Mn",
"Sm"
] |
mp-755135
|
mp-755135
|
La6WO12
|
# generated using pymatgen
data_La6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86288748
_cell_length_b 6.86288748
_cell_length_c 6.86288739
_cell_angle_alpha 98.42494379
_cell_angle_beta 98.42494379
_cell_angle_gamma 98.42494631
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6WO12
_chemical_formula_sum 'La6 W1 O12'
_cell_volume 311.60266779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14297200 0.30555600 0.60689700 1
La La1 1 0.39310300 0.85702800 0.69444400 1
La La2 1 0.69444400 0.39310300 0.85702800 1
La La3 1 0.30555600 0.60689700 0.14297200 1
La La4 1 0.60689700 0.14297200 0.30555600 1
La La5 1 0.85702800 0.69444400 0.39310300 1
W W6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.06874800 0.28416200 0.96959800 1
O O8 1 0.03040200 0.93125200 0.71583800 1
O O9 1 0.40596900 0.56070100 0.82326900 1
O O10 1 0.17673100 0.59403100 0.43929900 1
O O11 1 0.71583800 0.03040200 0.93125200 1
O O12 1 0.43929900 0.17673100 0.59403100 1
O O13 1 0.56070100 0.82326900 0.40596900 1
O O14 1 0.28416200 0.96959800 0.06874800 1
O O15 1 0.82326900 0.40596900 0.56070100 1
O O16 1 0.59403100 0.43929900 0.17673100 1
O O17 1 0.96959800 0.06874800 0.28416200 1
O O18 1 0.93125200 0.71583800 0.03040200 1
|
# generated using pymatgen
data_La6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39229587
_cell_length_b 10.39229587
_cell_length_c 9.99467758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6WO12
_chemical_formula_sum 'La18 W3 O36'
_cell_volume 934.80801114
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.79116367 0.74491133 0.35180833 1.0
La La1 1 0.74491133 0.95374767 0.64819167 1.0
La La2 1 0.04625233 0.79116367 0.64819167 1.0
La La3 1 0.95374767 0.20883633 0.35180833 1.0
La La4 1 0.25508867 0.04625233 0.35180833 1.0
La La5 1 0.20883633 0.25508867 0.64819167 1.0
La La6 1 0.45783033 0.07824467 0.68514167 1.0
La La7 1 0.41157800 0.28708100 0.98152500 1.0
La La8 1 0.71291900 0.12449700 0.98152500 1.0
La La9 1 0.62041433 0.54216967 0.68514167 1.0
La La10 1 0.92175533 0.37958567 0.68514167 1.0
La La11 1 0.87550300 0.58842200 0.98152500 1.0
La La12 1 0.12449700 0.41157800 0.01847500 1.0
La La13 1 0.07824467 0.62041433 0.31485833 1.0
La La14 1 0.37958567 0.45783033 0.31485833 1.0
La La15 1 0.28708100 0.87550300 0.01847500 1.0
La La16 1 0.58842200 0.71291900 0.01847500 1.0
La La17 1 0.54216967 0.92175533 0.31485833 1.0
W W18 1 0.00000000 0.00000000 0.00000000 1.0
W W19 1 0.66666667 0.33333333 0.33333333 1.0
W W20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.62791200 0.47123800 0.44083600 1.0
O O22 1 0.47123800 0.84332600 0.55916400 1.0
O O23 1 0.80932267 0.77337733 0.59664633 1.0
O O24 1 0.77337733 0.96405467 0.40335367 1.0
O O25 1 0.15667400 0.62791200 0.55916400 1.0
O O26 1 0.03594533 0.80932267 0.40335367 1.0
O O27 1 0.96405467 0.19067733 0.59664633 1.0
O O28 1 0.84332600 0.37208800 0.44083600 1.0
O O29 1 0.22662267 0.03594533 0.59664633 1.0
O O30 1 0.19067733 0.22662267 0.40335367 1.0
O O31 1 0.52876200 0.15667400 0.44083600 1.0
O O32 1 0.37208800 0.52876200 0.55916400 1.0
O O33 1 0.29457867 0.80457133 0.77416933 1.0
O O34 1 0.13790467 0.17665933 0.89249733 1.0
O O35 1 0.47598933 0.10671067 0.92997967 1.0
O O36 1 0.44004400 0.29738800 0.73668700 1.0
O O37 1 0.82334067 0.96124533 0.89249733 1.0
O O38 1 0.70261200 0.14265600 0.73668700 1.0
O O39 1 0.63072133 0.52401067 0.92997967 1.0
O O40 1 0.50999267 0.70542133 0.77416933 1.0
O O41 1 0.89328933 0.36927867 0.92997967 1.0
O O42 1 0.85734400 0.55995600 0.73668700 1.0
O O43 1 0.19542867 0.49000733 0.77416933 1.0
O O44 1 0.03875467 0.86209533 0.89249733 1.0
O O45 1 0.96124533 0.13790467 0.10750267 1.0
O O46 1 0.80457133 0.50999267 0.22583067 1.0
O O47 1 0.14265600 0.44004400 0.26331300 1.0
O O48 1 0.10671067 0.63072133 0.07002033 1.0
O O49 1 0.49000733 0.29457867 0.22583067 1.0
O O50 1 0.36927867 0.47598933 0.07002033 1.0
O O51 1 0.29738800 0.85734400 0.26331300 1.0
O O52 1 0.17665933 0.03875467 0.10750267 1.0
O O53 1 0.55995600 0.70261200 0.26331300 1.0
O O54 1 0.52401067 0.89328933 0.07002033 1.0
O O55 1 0.86209533 0.82334067 0.10750267 1.0
O O56 1 0.70542133 0.19542867 0.22583067 1.0
|
[
[
3.715676610048356,
5.731846153275057,
1.1378056535303716
],
[
0.26333197909780676,
4.058957507670895,
1.342997885034791
],
[
3.7640228759589767,
2.043573819303586,
0.06372285029061213
],
[
1.859400579312616,
4.644476224889902,
4.78815052445059
],
[
5.360091476173785,
2.6290925365225926,
3.508875489706413
],
[
1.9077468452232365,
0.9562038909184313,
3.7140677212108315
],
[
0,
0,
0
],
[
3.7744158303356947,
6.228259979755274,
-1.4475150347655266
],
[
-0.6632552106118701,
6.484719946749917,
0.9061076271732248
],
[
2.2900389859195998,
3.9729090558023015,
0.17386439512840332
],
[
1.7966124459431032,
5.506064271833129,
2.612020399416043
],
[
6.251270092660294,
1.90048967665811,
-0.7888546835977147
],
[
4.935588040810284,
3.7499963478293337,
1.3945279974820513
],
[
0.6878354144613089,
2.938053696364155,
3.4573453772591516
],
[
-0.627846637388702,
4.787560367535377,
5.640728058338917
],
[
3.8268110093284897,
1.181985772360359,
2.2398529753251597
],
[
3.333384469351993,
2.715140988391187,
4.678008979612799
],
[
6.2866786658834615,
0.20333009744357067,
3.9457657475679784
],
[
1.849007624935898,
0.45979006443821485,
6.299388409506729
]
] |
[
[
6.788827602815447,
0,
-1.0055070076293986
],
[
-1.1654041475438541,
6.688050044193488,
-1.0055070076293986
],
[
0,
0,
6.86288739
]
] |
[
57,
57,
57,
57,
57,
57,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.62333
| 3.4627
| 0
| 148
| 148
|
[
"La",
"O",
"W"
] |
mp-22414
|
mp-22414
|
CuSeO3
|
# generated using pymatgen
data_CuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47677600
_cell_length_b 6.15155100
_cell_length_c 7.30675800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSeO3
_chemical_formula_sum 'Cu4 Se4 O12'
_cell_volume 246.16954975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.00867300 0.04562500 0.25000000 1
Se Se5 1 0.50867300 0.45437500 0.75000000 1
Se Se6 1 0.49132700 0.54562500 0.25000000 1
Se Se7 1 0.99132700 0.95437500 0.75000000 1
O O8 1 0.91521300 0.20593400 0.43244100 1
O O9 1 0.41521300 0.29406600 0.56755900 1
O O10 1 0.58478700 0.70593400 0.06755900 1
O O11 1 0.08478700 0.79406600 0.93244100 1
O O12 1 0.08478700 0.79406600 0.56755900 1
O O13 1 0.58478700 0.70593400 0.43244100 1
O O14 1 0.41521300 0.29406600 0.93244100 1
O O15 1 0.91521300 0.20593400 0.06755900 1
O O16 1 0.33469700 0.07134400 0.25000000 1
O O17 1 0.83469700 0.42865600 0.75000000 1
O O18 1 0.16530300 0.57134400 0.25000000 1
O O19 1 0.66530300 0.92865600 0.75000000 1
|
# generated using pymatgen
data_CuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47677600
_cell_length_b 6.15155100
_cell_length_c 7.30675800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSeO3
_chemical_formula_sum 'Cu4 Se4 O12'
_cell_volume 246.16954975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Se Se4 1 0.00867300 0.04562500 0.25000000 1.0
Se Se5 1 0.50867300 0.45437500 0.75000000 1.0
Se Se6 1 0.49132700 0.54562500 0.25000000 1.0
Se Se7 1 0.99132700 0.95437500 0.75000000 1.0
O O8 1 0.91521300 0.20593400 0.43244100 1.0
O O9 1 0.41521300 0.29406600 0.56755900 1.0
O O10 1 0.58478700 0.70593400 0.06755900 1.0
O O11 1 0.08478700 0.79406600 0.93244100 1.0
O O12 1 0.08478700 0.79406600 0.56755900 1.0
O O13 1 0.58478700 0.70593400 0.43244100 1.0
O O14 1 0.41521300 0.29406600 0.93244100 1.0
O O15 1 0.91521300 0.20593400 0.06755900 1.0
O O16 1 0.33469700 0.07134400 0.25000000 1.0
O O17 1 0.83469700 0.42865600 0.75000000 1.0
O O18 1 0.16530300 0.57134400 0.25000000 1.0
O O19 1 0.66530300 0.92865600 0.75000000 1.0
|
[
[
2.738388,
0,
1.6767790495117612e-16
],
[
-1.883369310485425e-16,
3.0757755,
1.883369310485425e-16
],
[
-1.883369310485425e-16,
3.0757755,
3.653379
],
[
2.738388,
0,
3.653379
],
[
0.04750007824799999,
0.280664514375,
1.8266895
],
[
2.7858880782480004,
2.795110985625,
5.480068500000001
],
[
2.690887921752,
3.3564400143750004,
1.8266895000000005
],
[
5.429275921752,
5.870886485625,
5.480068500000001
],
[
5.012416593288,
1.266813503634,
3.1597417362780007
],
[
2.274028593288,
1.8089619963660002,
4.1470162637220005
],
[
3.202747406711999,
4.342589003634,
0.49363726372200045
],
[
0.4643594067119997,
4.884737496366001,
6.813120736278
],
[
0.4643594067119997,
4.884737496366001,
4.1470162637220005
],
[
3.202747406711999,
4.342589003634,
3.1597417362780007
],
[
2.274028593288,
1.8089619963660002,
6.813120736278
],
[
5.012416593288,
1.266813503634,
0.49363726372200034
],
[
1.8330604968720001,
0.43887625454400003,
1.8266895000000003
],
[
4.571448496872001,
2.636899245456,
5.480068500000001
],
[
0.9053275031279998,
3.514651754544,
1.8266895000000003
],
[
3.6437155031279995,
5.712674745456001,
5.480068500000001
]
] |
[
[
5.476776,
0,
3.3535580990235224e-16
],
[
-3.76673862097085e-16,
6.151551,
3.76673862097085e-16
],
[
0,
0,
7.306758
]
] |
[
29,
29,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.06674
| 0.0626
| 0.028768
| 62
| 62
|
[
"Cu",
"Se",
"O"
] |
mp-8161
|
mp-8161
|
CaPdF4
|
# generated using pymatgen
data_CaPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65223047
_cell_length_b 6.65223047
_cell_length_c 6.65223047
_cell_angle_alpha 129.87028367
_cell_angle_beta 129.87028367
_cell_angle_gamma 73.61422277
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdF4
_chemical_formula_sum 'Ca2 Pd2 F8'
_cell_volume 169.20388275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.00000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.95999300 0.45999300 0.14768700 1
F F5 1 0.68769400 0.18769400 0.14768700 1
F F6 1 0.04000700 0.54000700 0.85231300 1
F F7 1 0.54000700 0.68769400 0.50000000 1
F F8 1 0.31230600 0.81230600 0.85231300 1
F F9 1 0.81230600 0.95999300 0.50000000 1
F F10 1 0.45999300 0.31230600 0.50000000 1
F F11 1 0.18769400 0.04000700 0.50000000 1
|
# generated using pymatgen
data_CaPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63635400
_cell_length_b 5.63635400
_cell_length_c 10.65230999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdF4
_chemical_formula_sum 'Ca4 Pd4 F16'
_cell_volume 338.40776481
_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 0.50000000 0.25000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.75000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.75000000 1.0
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.82384350 0.32384350 0.36385050 1.0
F F9 1 0.32384350 0.82384350 0.13614950 1.0
F F10 1 0.67615650 0.17615650 0.13614950 1.0
F F11 1 0.17615650 0.32384350 0.13614950 1.0
F F12 1 0.17615650 0.67615650 0.36385050 1.0
F F13 1 0.67615650 0.82384350 0.36385050 1.0
F F14 1 0.32384350 0.17615650 0.36385050 1.0
F F15 1 0.82384350 0.67615650 0.13614950 1.0
F F16 1 0.32384350 0.82384350 0.86385050 1.0
F F17 1 0.82384350 0.32384350 0.63614950 1.0
F F18 1 0.17615650 0.67615650 0.63614950 1.0
F F19 1 0.67615650 0.82384350 0.63614950 1.0
F F20 1 0.67615650 0.17615650 0.86385050 1.0
F F21 1 0.17615650 0.32384350 0.86385050 1.0
F F22 1 0.82384350 0.67615650 0.86385050 1.0
F F23 1 0.32384350 0.17615650 0.63614950 1.0
|
[
[
2.99161997098816,
3.7364563256773806,
-0.2555954234737108
],
[
0.9972066569960533,
1.2454854418924601,
2.13221168217543
],
[
-0.558372595496041,
2.4909708837849203,
-1.1939035529116826
],
[
1.4360407184960655,
4.9819417675698405,
3.0705198114391767
],
[
3.9941743881004963,
4.046861189447586,
-2.420512440758606
],
[
2.908020886127024,
2.690283428080087,
1.9093215938626462
],
[
-0.005347760116283081,
0.9350805781222532,
4.297128699460325
],
[
2.7123668963939123,
0.19931254429516598,
3.4558732147606017
],
[
1.08080574185719,
2.2916583394897536,
-0.03270533516092623
],
[
3.7985203983673856,
1.5558903056626658,
-0.8739608198606477
],
[
1.2764597315903008,
4.782629223274673,
-1.579256956058883
],
[
0.19030622961682783,
3.426051461907174,
2.750577078562367
]
] |
[
[
5.105571818976295,
0,
-2.3878071054749155
],
[
-1.116745190992082,
4.9819417675698405,
-2.3878071058233656
],
[
0,
0,
6.65223047
]
] |
[
20,
20,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.836359
| 1.0092
| 0
| 140
| 140
|
[
"Ca",
"Pd",
"F"
] |
mp-1210813
|
mp-1210813
|
Lu3Fe2Si3
|
# generated using pymatgen
data_Lu3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51782054
_cell_length_b 5.51782054
_cell_length_c 13.32083800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.16035209
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Fe2Si3
_chemical_formula_sum 'Lu6 Fe4 Si6'
_cell_volume 275.76741478
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63850800 0.36149200 0.25000000 1
Lu Lu1 1 0.36149200 0.63850800 0.75000000 1
Lu Lu2 1 0.92206500 0.07793500 0.11322100 1
Lu Lu3 1 0.07793500 0.92206500 0.88677900 1
Lu Lu4 1 0.07793500 0.92206500 0.61322100 1
Lu Lu5 1 0.92206500 0.07793500 0.38677900 1
Fe Fe6 1 0.78592800 0.21407200 0.58142300 1
Fe Fe7 1 0.21407200 0.78592800 0.41857700 1
Fe Fe8 1 0.21407200 0.78592800 0.08142300 1
Fe Fe9 1 0.78592800 0.21407200 0.91857700 1
Si Si10 1 0.32920700 0.67079300 0.25000000 1
Si Si11 1 0.67079300 0.32920700 0.75000000 1
Si Si12 1 0.62113000 0.37887000 0.03891700 1
Si Si13 1 0.37887000 0.62113000 0.96108300 1
Si Si14 1 0.37887000 0.62113000 0.53891700 1
Si Si15 1 0.62113000 0.37887000 0.46108300 1
|
# generated using pymatgen
data_Lu3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03020400
_cell_length_b 10.27340400
_cell_length_c 13.32083800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Fe2Si3
_chemical_formula_sum 'Lu12 Fe8 Si12'
_cell_volume 551.53482964
_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 0.00000000 0.36149200 0.75000000 1.0
Lu Lu1 1 0.50000000 0.13850800 0.25000000 1.0
Lu Lu2 1 0.00000000 0.07793500 0.61322100 1.0
Lu Lu3 1 0.50000000 0.42206500 0.38677900 1.0
Lu Lu4 1 0.50000000 0.42206500 0.11322100 1.0
Lu Lu5 1 0.00000000 0.07793500 0.88677900 1.0
Lu Lu6 1 0.50000000 0.86149200 0.75000000 1.0
Lu Lu7 1 0.00000000 0.63850800 0.25000000 1.0
Lu Lu8 1 0.50000000 0.57793500 0.61322100 1.0
Lu Lu9 1 0.00000000 0.92206500 0.38677900 1.0
Lu Lu10 1 0.00000000 0.92206500 0.11322100 1.0
Lu Lu11 1 0.50000000 0.57793500 0.88677900 1.0
Fe Fe12 1 0.00000000 0.21407200 0.08142300 1.0
Fe Fe13 1 0.50000000 0.28592800 0.91857700 1.0
Fe Fe14 1 0.50000000 0.28592800 0.58142300 1.0
Fe Fe15 1 0.00000000 0.21407200 0.41857700 1.0
Fe Fe16 1 0.50000000 0.71407200 0.08142300 1.0
Fe Fe17 1 0.00000000 0.78592800 0.91857700 1.0
Fe Fe18 1 0.00000000 0.78592800 0.58142300 1.0
Fe Fe19 1 0.50000000 0.71407200 0.41857700 1.0
Si Si20 1 0.50000000 0.17079300 0.75000000 1.0
Si Si21 1 0.00000000 0.32920700 0.25000000 1.0
Si Si22 1 0.00000000 0.37887000 0.53891700 1.0
Si Si23 1 0.50000000 0.12113000 0.46108300 1.0
Si Si24 1 0.50000000 0.12113000 0.03891700 1.0
Si Si25 1 0.00000000 0.37887000 0.96108300 1.0
Si Si26 1 0.00000000 0.67079300 0.75000000 1.0
Si Si27 1 0.50000000 0.82920700 0.25000000 1.0
Si Si28 1 0.50000000 0.87887000 0.53891700 1.0
Si Si29 1 0.00000000 0.62113000 0.46108300 1.0
Si Si30 1 0.00000000 0.62113000 0.03891700 1.0
Si Si31 1 0.50000000 0.87887000 0.96108300 1.0
|
[
[
3.9580633561446445e-17,
3.7137533590323994,
9.990628500000001
],
[
2.0151020001689304,
1.4229486413333061,
3.330209500000001
],
[
3.024634709526924e-16,
0.8006577407970024,
11.812639400802
],
[
2.0151020001689286,
4.336044259568704,
1.5081985991980016
],
[
2.0151020001689286,
4.336044259568704,
5.152220400802001
],
[
3.024634709526924e-16,
0.8006577407970024,
8.168617599198
],
[
7.5767871560640305e-16,
2.1992481412445746,
5.575796407526
],
[
2.0151020001689295,
2.9374538591211308,
7.745041592474002
],
[
2.0151020001689295,
2.9374538591211308,
12.236215407526
],
[
7.5767871560640305e-16,
2.1992481412445746,
1.0846225924740007
],
[
2.0151020001689295,
1.7546254894969198,
9.990628500000001
],
[
7.340394983641421e-17,
3.382076510868786,
3.3302095000000005
],
[
8.971929468326326e-17,
3.89228457375711,
12.802430947554
],
[
2.01510200016893,
1.2444174266085961,
0.5184070524460005
],
[
2.01510200016893,
1.2444174266085961,
6.142011947554001
],
[
8.971929468326326e-17,
3.89228457375711,
7.178826052446
]
] |
[
[
4.03020400033786,
0,
1.1416638764685318e-15
],
[
-2.015102000168931,
5.136702000365706,
3.3786906312902593e-16
],
[
0,
0,
13.320838
]
] |
[
71,
71,
71,
71,
71,
71,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.680581
| 0
| 0
| 63
| 63
|
[
"Fe",
"Lu",
"Si"
] |
mp-7538
|
mp-7538
|
LaErO3
|
# generated using pymatgen
data_LaErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87708700
_cell_length_b 6.07692400
_cell_length_c 8.51415300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaErO3
_chemical_formula_sum 'La4 Er4 O12'
_cell_volume 304.07966273
_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 0.48477000 0.95205400 0.25000000 1
La La1 1 0.98477000 0.54794600 0.75000000 1
La La2 1 0.01523000 0.45205400 0.25000000 1
La La3 1 0.51523000 0.04794600 0.75000000 1
Er Er4 1 0.00000000 0.00000000 0.00000000 1
Er Er5 1 0.50000000 0.50000000 0.00000000 1
Er Er6 1 0.50000000 0.50000000 0.50000000 1
Er Er7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.19254600 0.69434700 0.06782800 1
O O9 1 0.69254600 0.80565300 0.93217200 1
O O10 1 0.30745400 0.19434700 0.43217200 1
O O11 1 0.80745400 0.30565300 0.56782800 1
O O12 1 0.80745400 0.30565300 0.93217200 1
O O13 1 0.30745400 0.19434700 0.06782800 1
O O14 1 0.69254600 0.80565300 0.56782800 1
O O15 1 0.19254600 0.69434700 0.43217200 1
O O16 1 0.87287100 0.05714900 0.25000000 1
O O17 1 0.37287100 0.44285100 0.75000000 1
O O18 1 0.62712900 0.55714900 0.25000000 1
O O19 1 0.12712900 0.94285100 0.75000000 1
|
# generated using pymatgen
data_LaErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87708700
_cell_length_b 6.07692400
_cell_length_c 8.51415300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaErO3
_chemical_formula_sum 'La4 Er4 O12'
_cell_volume 304.07966273
_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 0.48477000 0.95205400 0.25000000 1.0
La La1 1 0.98477000 0.54794600 0.75000000 1.0
La La2 1 0.01523000 0.45205400 0.25000000 1.0
La La3 1 0.51523000 0.04794600 0.75000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.50000000 0.50000000 0.00000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.19254600 0.69434700 0.06782800 1.0
O O9 1 0.69254600 0.80565300 0.93217200 1.0
O O10 1 0.30745400 0.19434700 0.43217200 1.0
O O11 1 0.80745400 0.30565300 0.56782800 1.0
O O12 1 0.80745400 0.30565300 0.93217200 1.0
O O13 1 0.30745400 0.19434700 0.06782800 1.0
O O14 1 0.69254600 0.80565300 0.56782800 1.0
O O15 1 0.19254600 0.69434700 0.43217200 1.0
O O16 1 0.87287100 0.05714900 0.25000000 1.0
O O17 1 0.37287100 0.44285100 0.75000000 1.0
O O18 1 0.62712900 0.55714900 0.25000000 1.0
O O19 1 0.12712900 0.94285100 0.75000000 1.0
|
[
[
2.8490354649899996,
5.7855598018959995,
2.1285382500000005
],
[
5.787578964990001,
3.329826198104,
6.385614750000001
],
[
0.08950803500999985,
2.747097801896,
2.12853825
],
[
3.02805153501,
0.291364198104,
6.38561475
],
[
0,
0,
0
],
[
2.9385435,
3.038462,
3.659860327030563e-16
],
[
2.9385435,
3.038462,
4.2570765
],
[
0,
0,
4.2570765
],
[
1.1316095935019999,
4.219493948628,
0.5774979696840004
],
[
4.070153093502,
4.895892051372,
7.936655030316001
],
[
1.8069339064980001,
1.1810319486279999,
3.6795785303160002
],
[
4.745477406498001,
1.8574300513720001,
4.834574469684001
],
[
4.745477406498001,
1.8574300513720001,
7.936655030316
],
[
1.8069339064980001,
1.1810319486279999,
0.5774979696840002
],
[
4.070153093502,
4.895892051372,
4.834574469684001
],
[
1.1316095935019999,
4.219493948628,
3.6795785303160007
],
[
5.129938806777,
0.347290129676,
2.1285382500000005
],
[
2.1913953067770002,
2.691171870324,
6.38561475
],
[
3.6856916932230006,
3.385752129676,
2.1285382500000005
],
[
0.7471481932229996,
5.729633870324,
6.38561475
]
] |
[
[
5.877087,
0,
3.5986778914302606e-16
],
[
-3.721042762630865e-16,
6.076924,
3.721042762630865e-16
],
[
0,
0,
8.514153
]
] |
[
57,
57,
57,
57,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.938616
| 4.4425
| 0.027002
| 62
| 62
|
[
"Er",
"La",
"O"
] |
mp-1103900
|
mp-1103900
|
BaMn2P2O9
|
# generated using pymatgen
data_BaMn2P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23387990
_cell_length_b 5.23387990
_cell_length_c 8.39908657
_cell_angle_alpha 83.72115023
_cell_angle_beta 83.72115023
_cell_angle_gamma 58.15122035
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn2P2O9
_chemical_formula_sum 'Ba1 Mn2 P2 O9'
_cell_volume 193.90405951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89397900 0.10602100 0.00000000 1
Mn Mn1 1 0.28170200 0.42971200 0.63150200 1
Mn Mn2 1 0.57028800 0.71829800 0.36849800 1
P P3 1 0.22028900 0.44476400 0.26153000 1
P P4 1 0.55523600 0.77971100 0.73847000 1
O O5 1 0.61005200 0.38994800 0.50000000 1
O O6 1 0.06469300 0.53298300 0.43396500 1
O O7 1 0.46701700 0.93530700 0.56603500 1
O O8 1 0.35659700 0.64505000 0.20069000 1
O O9 1 0.35495000 0.64340300 0.79931000 1
O O10 1 0.95598600 0.52563700 0.16071700 1
O O11 1 0.47436300 0.04401400 0.83928300 1
O O12 1 0.88997500 0.52312500 0.75230000 1
O O13 1 0.47687500 0.11002500 0.24770000 1
|
# generated using pymatgen
data_BaMn2P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14860401
_cell_length_b 5.08694800
_cell_length_c 8.39908657
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.18868464
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn2P2O9
_chemical_formula_sum 'Ba2 Mn4 P4 O18'
_cell_volume 387.80811927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.10602100 0.00000000 1.0
Ba Ba1 1 0.50000000 0.60602100 0.00000000 1.0
Mn Mn2 1 0.85570700 0.57400500 0.36849800 1.0
Mn Mn3 1 0.64429300 0.07400500 0.63150200 1.0
Mn Mn4 1 0.35570700 0.07400500 0.36849800 1.0
Mn Mn5 1 0.14429300 0.57400500 0.63150200 1.0
P P6 1 0.83252650 0.61223750 0.73847000 1.0
P P7 1 0.66747350 0.11223750 0.26153000 1.0
P P8 1 0.33252650 0.11223750 0.73847000 1.0
P P9 1 0.16747350 0.61223750 0.26153000 1.0
O O10 1 0.00000000 0.38994800 0.50000000 1.0
O O11 1 0.79883800 0.73414500 0.56603500 1.0
O O12 1 0.70116200 0.23414500 0.43396500 1.0
O O13 1 0.50082350 0.14422650 0.79931000 1.0
O O14 1 0.99917650 0.64422650 0.20069000 1.0
O O15 1 0.74081150 0.78482550 0.83928300 1.0
O O16 1 0.75918850 0.28482550 0.16071700 1.0
O O17 1 0.70655000 0.81657500 0.24770000 1.0
O O18 1 0.79345000 0.31657500 0.75230000 1.0
O O19 1 0.50000000 0.88994800 0.50000000 1.0
O O20 1 0.29883800 0.23414500 0.56603500 1.0
O O21 1 0.20116200 0.73414500 0.43396500 1.0
O O22 1 0.00082350 0.64422650 0.79931000 1.0
O O23 1 0.49917650 0.14422650 0.20069000 1.0
O O24 1 0.24081150 0.28482550 0.83928300 1.0
O O25 1 0.25918850 0.78482550 0.16071700 1.0
O O26 1 0.20655000 0.31657500 0.24770000 1.0
O O27 1 0.29345000 0.81657500 0.75230000 1.0
|
[
[
0.5393233141847896,
0,
8.39908657
],
[
2.9199335882385604,
1.3097029456739457,
5.1388487830028815
],
[
0.37645958693320547,
3.228642454567042,
2.6878219936971717
],
[
3.114420327748375,
1.520105176774518,
2.0048841579336627
],
[
0.5709463264430208,
3.018240223466469,
5.8217866187663905
],
[
-0.5598288015833132,
4.538345400240987,
3.6271274917000533
],
[
3.73455744137664,
1.8258852748065546,
3.4146129917264423
],
[
1.1910834400712842,
2.712460125434432,
4.4120577849736105
],
[
0.7336727060985342,
4.530870745366791,
1.1141396592449186
],
[
3.2771467074038885,
0.0074746548741972015,
6.712531117455135
],
[
-1.094581492987758,
2.3525738735407207,
1.0531488145872436
],
[
1.4488925083175963,
2.185771526700265,
6.773521962112809
],
[
-0.9330734373788692,
2.6635549154014355,
5.982681997523261
],
[
1.6104005639264856,
1.8747904848395516,
1.8439887791767922
]
] |
[
[
5.0869480026107095,
0,
3.1148572944131134e-16
],
[
-2.543474001305354,
4.5383454002409875,
-0.5724157932999467
],
[
0,
0,
8.39908657
]
] |
[
56,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.656872
| 2.2588
| 0.024855
| 5
| 5
|
[
"Ba",
"Mn",
"O",
"P"
] |
mp-19386
|
mp-19386
|
Sr3V2O8
|
# generated using pymatgen
data_Sr3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51698250
_cell_length_b 7.51698250
_cell_length_c 7.51698319
_cell_angle_alpha 44.74749900
_cell_angle_beta 44.74749900
_cell_angle_gamma 44.74749985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3V2O8
_chemical_formula_sum 'Sr3 V2 O8'
_cell_volume 191.49232355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79870900 0.79870900 0.79870900 1
Sr Sr1 1 0.20129100 0.20129100 0.20129100 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.59411000 0.59411000 0.59411000 1
V V4 1 0.40589000 0.40589000 0.40589000 1
O O5 1 0.23278900 0.73172600 0.73172600 1
O O6 1 0.73172600 0.23278900 0.73172600 1
O O7 1 0.73172600 0.73172600 0.23278900 1
O O8 1 0.76721100 0.26827400 0.26827400 1
O O9 1 0.26827400 0.76721100 0.26827400 1
O O10 1 0.32084800 0.32084800 0.32084800 1
O O11 1 0.67915200 0.67915200 0.67915200 1
O O12 1 0.26827400 0.26827400 0.76721100 1
|
# generated using pymatgen
data_Sr3V2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72263008
_cell_length_b 5.72263008
_cell_length_c 20.25585788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3V2O8
_chemical_formula_sum 'Sr9 V6 O24'
_cell_volume 574.47696478
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.79870900 1.0
Sr Sr1 1 0.33333333 0.66666667 0.86795767 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.66666667 0.33333333 0.13204233 1.0
Sr Sr4 1 0.00000000 0.00000000 0.20129100 1.0
Sr Sr5 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr6 1 0.33333333 0.66666667 0.46537567 1.0
Sr Sr7 1 0.66666667 0.33333333 0.53462433 1.0
Sr Sr8 1 0.33333333 0.66666667 0.66666667 1.0
V V9 1 0.66666667 0.33333333 0.92744333 1.0
V V10 1 0.66666667 0.33333333 0.73922333 1.0
V V11 1 0.33333333 0.66666667 0.26077667 1.0
V V12 1 0.33333333 0.66666667 0.07255667 1.0
V V13 1 0.00000000 0.00000000 0.59411000 1.0
V V14 1 0.00000000 0.00000000 0.40589000 1.0
O O15 1 0.33404200 0.16702100 0.89874700 1.0
O O16 1 0.83297900 0.16702100 0.89874700 1.0
O O17 1 0.83297900 0.66595800 0.89874700 1.0
O O18 1 0.99929133 0.49964567 0.76791967 1.0
O O19 1 0.50035433 0.49964567 0.76791967 1.0
O O20 1 0.33333333 0.66666667 0.98751467 1.0
O O21 1 0.00000000 0.00000000 0.67915200 1.0
O O22 1 0.50035433 0.00070867 0.76791967 1.0
O O23 1 0.00070867 0.50035433 0.23208033 1.0
O O24 1 0.49964567 0.50035433 0.23208033 1.0
O O25 1 0.49964567 0.99929133 0.23208033 1.0
O O26 1 0.66595800 0.83297900 0.10125300 1.0
O O27 1 0.16702100 0.83297900 0.10125300 1.0
O O28 1 0.00000000 0.00000000 0.32084800 1.0
O O29 1 0.66666667 0.33333333 0.01248533 1.0
O O30 1 0.16702100 0.33404200 0.10125300 1.0
O O31 1 0.66737533 0.83368767 0.56541367 1.0
O O32 1 0.16631233 0.83368767 0.56541367 1.0
O O33 1 0.16631233 0.33262467 0.56541367 1.0
O O34 1 0.33262467 0.16631233 0.43458633 1.0
O O35 1 0.83368767 0.16631233 0.43458633 1.0
O O36 1 0.66666667 0.33333333 0.65418133 1.0
O O37 1 0.33333333 0.66666667 0.34581867 1.0
O O38 1 0.83368767 0.66737533 0.43458633 1.0
|
[
[
5.9818657369341794,
3.8449456935152946,
8.018960660239454
],
[
1.5075524828857794,
0.969004936207539,
3.85462483466081
],
[
0,
0,
0
],
[
4.4495382585772365,
2.8600162086246335,
4.224522726331598
],
[
3.039879961242723,
1.953934421098201,
7.649062768568669
],
[
4.383745624839213,
1.1206347531425487,
4.384355432866649
],
[
2.8399105894504357,
3.522492838484571,
4.384355432866649
],
[
5.48020203631598,
3.5224928384845704,
5.471190474966661
],
[
3.105672594980746,
3.693315876580285,
7.489230062033616
],
[
4.649507630369524,
1.2914577912382637,
7.489230062033617
],
[
2.4029648569927944,
1.544546431645312,
1.67936325868728
],
[
5.086453362827164,
3.2694041980775217,
10.194222236212985
],
[
2.00921618350398,
1.2914577912382634,
6.402395019933604
]
] |
[
[
5.291833331393632,
0,
2.1783011524501315
],
[
2.1975848884263276,
4.813950629722834,
2.1783011524501315
],
[
0,
0,
7.51698319
]
] |
[
38,
38,
38,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.018444
| 3.7148
| 0
| 166
| 166
|
[
"O",
"Sr",
"V"
] |
mp-8995
|
mp-8995
|
Cs2NbF6
|
# generated using pymatgen
data_Cs2NbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52926804
_cell_length_b 6.52926804
_cell_length_c 5.02988200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.70235947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30260400 1
Cs Cs1 1 0.33333300 0.66666700 0.69739600 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.84700000 0.15300000 0.79205300 1
F F4 1 0.84700000 0.69400000 0.79205300 1
F F5 1 0.30600000 0.15300000 0.79205300 1
F F6 1 0.15300000 0.84700000 0.20794700 1
F F7 1 0.15300000 0.30600000 0.20794700 1
F F8 1 0.69400000 0.84700000 0.20794700 1
|
# generated using pymatgen
data_Cs2NbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52926804
_cell_length_b 6.52926804
_cell_length_c 5.02988200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.70236031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30260400 1.0
Cs Cs1 1 0.33333333 0.66666667 0.69739600 1.0
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.84700000 0.15300000 0.79205300 1.0
F F4 1 0.84700000 0.69400000 0.79205300 1.0
F F5 1 0.30600000 0.15300000 0.79205300 1.0
F F6 1 0.15300000 0.84700000 0.20794700 1.0
F F7 1 0.15300000 0.30600000 0.20794700 1.0
F F8 1 0.69400000 0.84700000 0.20794700 1.0
|
[
[
3.507819587272001,
1.8848373228453905,
3.2646340328296812
],
[
1.5220624127280011,
3.769674645690781,
2.565936118157238e-8
],
[
0,
0,
0
],
[
1.0459488722540002,
0.8651403311860355,
1.4984670210688238
],
[
1.0459488722540002,
0.8651403311860348,
5.0308010307088225
],
[
1.0459488722540016,
3.9242313061641023,
3.2646340467113952
],
[
3.9839331277460017,
4.789371637350136,
1.7661670374202187
],
[
3.9839331277460017,
4.789371637350136,
-1.766166972219781
],
[
3.9839331277460004,
1.7302806623720686,
1.1777646941961598e-8
]
] |
[
[
5.029882,
0,
3.0799144456944434e-16
],
[
2.164868753044539e-15,
5.654511968536171,
-3.2646339815109577
],
[
0,
0,
6.52926804
]
] |
[
55,
55,
41,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.248234
| 0.2491
| 0
| 164
| 164
|
[
"Cs",
"Nb",
"F"
] |
mp-1239122
|
mp-1239122
|
ZrCrCuS4
|
# generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78192790
_cell_length_b 6.78192790
_cell_length_c 6.07903110
_cell_angle_alpha 63.80255487
_cell_angle_beta 63.80255487
_cell_angle_gamma 30.67226579
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr1 Cr1 Cu1 S4'
_cell_volume 126.81068736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75911300 0.75911300 0.21886100 1
Cr Cr1 1 0.24158500 0.24158500 0.77438800 1
Cu Cu2 1 0.50127500 0.50127500 0.49047000 1
S S3 1 0.38517900 0.38517900 0.93377200 1
S S4 1 0.61904500 0.61904500 0.04173000 1
S S5 1 0.86102600 0.86102600 0.50173700 1
S S6 1 0.13277700 0.13277700 0.53904200 1
|
# generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.08085799
_cell_length_b 3.58738600
_cell_length_c 6.07903110
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.24307970
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr2 Cr2 Cu2 S8'
_cell_volume 253.62137447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25911300 0.50000000 0.78113900 1.0
Zr Zr1 1 0.75911300 0.00000000 0.78113900 1.0
Cr Cr2 1 0.24158500 0.00000000 0.22561200 1.0
Cr Cr3 1 0.74158500 0.50000000 0.22561200 1.0
Cu Cu4 1 0.00127500 0.50000000 0.50953000 1.0
Cu Cu5 1 0.50127500 0.00000000 0.50953000 1.0
S S6 1 0.38517900 0.00000000 0.06622800 1.0
S S7 1 0.11904500 0.50000000 0.95827000 1.0
S S8 1 0.36102600 0.50000000 0.49826300 1.0
S S9 1 0.13277700 0.00000000 0.46095800 1.0
S S10 1 0.88517900 0.50000000 0.06622800 1.0
S S11 1 0.61904500 0.00000000 0.95827000 1.0
S S12 1 0.86102600 0.00000000 0.49826300 1.0
S S13 1 0.63277700 0.50000000 0.46095800 1.0
|
[
[
0.6723027708166459,
1.182877827910883,
2.4514499078415324
],
[
2.0539007680551817,
4.185334049466342,
0.7073091924612946
],
[
1.3644278062695396,
2.650842718691091,
4.975178691994574
],
[
1.439811499642371,
5.04675659493469,
-1.5318740235002266
],
[
1.2872549988470048,
0.22553808928370553,
4.693779774935162
],
[
0.11152566787118665,
2.711737462327792,
0.4066614033029899
],
[
2.603550383017421,
2.9133597585350444,
2.7115230027176214
]
] |
[
[
3.459642118144277,
0,
-0.9487964549560441
],
[
-0.7359924339958914,
5.404699000328442,
-2.6836845879716846
],
[
0,
0,
6.7819279
]
] |
[
40,
24,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.181213
| 0.2367
| 0.077599
| 8
| 8
|
[
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1218383
|
mp-1218383
|
Sr4BrN2Cl
|
# generated using pymatgen
data_Sr4BrN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.71444903
_cell_length_b 14.71444903
_cell_length_c 14.71444879
_cell_angle_alpha 15.37037125
_cell_angle_beta 15.37037125
_cell_angle_gamma 15.37037460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4BrN2Cl
_chemical_formula_sum 'Sr4 Br1 N2 Cl1'
_cell_volume 195.00218661
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38406000 0.38406000 0.38406000 1
Sr Sr1 1 0.88750100 0.88750100 0.88750100 1
Sr Sr2 1 0.11249900 0.11249900 0.11249900 1
Sr Sr3 1 0.61594000 0.61594000 0.61594000 1
Br Br4 1 0.50000000 0.50000000 0.50000000 1
N N5 1 0.74830700 0.74830700 0.74830700 1
N N6 1 0.25169300 0.25169300 0.25169300 1
Cl Cl7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr4BrN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93552556
_cell_length_b 3.93552556
_cell_length_c 43.61387383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4BrN2Cl
_chemical_formula_sum 'Sr12 Br3 N6 Cl3'
_cell_volume 585.00660346
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333333 0.66666667 0.05072667 1.0
Sr Sr1 1 0.66666667 0.33333333 0.22083433 1.0
Sr Sr2 1 0.00000000 0.00000000 0.11249900 1.0
Sr Sr3 1 0.33333333 0.66666667 0.28260667 1.0
Sr Sr4 1 0.00000000 0.00000000 0.38406000 1.0
Sr Sr5 1 0.33333333 0.66666667 0.55416767 1.0
Sr Sr6 1 0.66666667 0.33333333 0.44583233 1.0
Sr Sr7 1 0.00000000 0.00000000 0.61594000 1.0
Sr Sr8 1 0.66666667 0.33333333 0.71739333 1.0
Sr Sr9 1 0.00000000 0.00000000 0.88750100 1.0
Sr Sr10 1 0.33333333 0.66666667 0.77916567 1.0
Sr Sr11 1 0.66666667 0.33333333 0.94927333 1.0
Br Br12 1 0.33333333 0.66666667 0.16666667 1.0
Br Br13 1 1.00000000 1.00000000 0.50000000 1.0
Br Br14 1 0.66666667 0.33333333 0.83333333 1.0
N N15 1 0.66666667 0.33333333 0.08164033 1.0
N N16 1 0.00000000 0.00000000 0.25169300 1.0
N N17 1 0.33333333 0.66666667 0.41497367 1.0
N N18 1 0.66666667 0.33333333 0.58502633 1.0
N N19 1 0.00000000 0.00000000 0.74830700 1.0
N N20 1 0.33333333 0.66666667 0.91835967 1.0
Cl Cl21 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.66666667 0.33333333 0.33333333 1.0
Cl Cl23 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.23321387364653,
1.3049996936819122,
12.879463494839285
],
[
5.160598724353405,
3.015644777228534,
5.900261174941371
],
[
0.6541538498447143,
0.38226100229006255,
9.866782318233883
],
[
3.5815387005515893,
2.0929060858366837,
2.8875799983359616
],
[
2.9073762870990594,
1.6989528897592976,
7.883521746587627
],
[
4.351220054540472,
2.5426766801542224,
11.898235262453367
],
[
1.4635325196576472,
0.855229099364374,
3.8688082307218785
],
[
0,
0,
0
]
] |
[
[
3.9001755110693153,
0,
0.5262973515876236
],
[
1.914577063128804,
3.397905779518596,
0.5262973515876236
],
[
0,
0,
14.71444879
]
] |
[
38,
38,
38,
38,
35,
7,
7,
17
] |
[
1,
1,
1
] | -1.589853
| 1.9115
| 0.000792
| 166
| 166
|
[
"Br",
"Cl",
"N",
"Sr"
] |
mp-568439
|
mp-568439
|
KNa(BH4)2
|
# generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87129436
_cell_length_b 7.87129436
_cell_length_c 7.87129495
_cell_angle_alpha 33.65614526
_cell_angle_beta 33.65614526
_cell_angle_gamma 33.65614381
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(BH4)2
_chemical_formula_sum 'K1 Na1 B2 H8'
_cell_volume 133.44332707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35251400 0.35251400 0.35251400 1
Na Na1 1 0.85646600 0.85646600 0.85646600 1
B B2 1 0.59212700 0.59212700 0.59212700 1
B B3 1 0.10374600 0.10374600 0.10374600 1
H H4 1 0.85719400 0.36557600 0.14151800 1
H H5 1 0.53708200 0.53708200 0.53708200 1
H H6 1 0.14151800 0.85719400 0.36557600 1
H H7 1 0.31804000 0.75636400 0.75838000 1
H H8 1 0.36557600 0.14151800 0.85719400 1
H H9 1 0.04837300 0.04837300 0.04837300 1
H H10 1 0.75838000 0.31804000 0.75636400 1
H H11 1 0.75636400 0.75838000 0.31804000 1
|
# generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55749218
_cell_length_b 4.55749218
_cell_length_c 22.25541047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(BH4)2
_chemical_formula_sum 'K3 Na3 B6 H24'
_cell_volume 400.32997084
_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
K K0 1 0.33333333 0.66666667 0.31415267 1.0
K K1 1 0.00000000 0.00000000 0.64748600 1.0
K K2 1 0.66666667 0.33333333 0.98081933 1.0
Na Na3 1 0.00000000 0.00000000 0.14353400 1.0
Na Na4 1 0.66666667 0.33333333 0.47686733 1.0
Na Na5 1 0.33333333 0.66666667 0.81020067 1.0
B B6 1 0.33333333 0.66666667 0.07453967 1.0
B B7 1 0.66666667 0.33333333 0.22958733 1.0
B B8 1 0.00000000 0.00000000 0.40787300 1.0
B B9 1 0.33333333 0.66666667 0.56292067 1.0
B B10 1 0.66666667 0.33333333 0.74120633 1.0
B B11 1 0.00000000 0.00000000 0.89625400 1.0
H H12 1 0.64657800 0.06909800 0.21190400 1.0
H H13 1 0.33333333 0.66666667 0.12958467 1.0
H H14 1 0.42252000 0.35342200 0.21190400 1.0
H H15 1 0.18588133 0.37377867 0.05573867 1.0
H H16 1 0.93090200 0.57748000 0.21190400 1.0
H H17 1 0.66666667 0.33333333 0.28496033 1.0
H H18 1 0.18789733 0.81411867 0.05573867 1.0
H H19 1 0.62622133 0.81210267 0.05573867 1.0
H H20 1 0.31324467 0.40243133 0.54523733 1.0
H H21 1 0.00000000 0.00000000 0.46291800 1.0
H H22 1 0.08918667 0.68675533 0.54523733 1.0
H H23 1 0.85254800 0.70711200 0.38907200 1.0
H H24 1 0.59756867 0.91081333 0.54523733 1.0
H H25 1 0.33333333 0.66666667 0.61829367 1.0
H H26 1 0.85456400 0.14745200 0.38907200 1.0
H H27 1 0.29288800 0.14543600 0.38907200 1.0
H H28 1 0.97991133 0.73576467 0.87857067 1.0
H H29 1 0.66666667 0.33333333 0.79625133 1.0
H H30 1 0.75585333 0.02008867 0.87857067 1.0
H H31 1 0.51921467 0.04044533 0.72240533 1.0
H H32 1 0.26423533 0.24414667 0.87857067 1.0
H H33 1 0.00000000 0.00000000 0.95162700 1.0
H H34 1 0.52123067 0.48078533 0.72240533 1.0
H H35 1 0.95955467 0.47876933 0.72240533 1.0
|
[
[
2.236337515729376,
1.3699619609274323,
8.348577621151582
],
[
5.433392848927065,
3.328451751781984,
5.649434869527769
],
[
3.756434706639418,
2.301160992295562,
3.322673787057884
],
[
0.658161298294138,
0.4031841958003864,
5.695213438680143
],
[
3.2934112063148246,
3.331280950927423,
6.617197280746403
],
[
3.407230991174717,
2.0872416695473857,
4.477247522822171
],
[
4.019800688065644,
0.5499761053079552,
6.321575542638264
],
[
3.9297495901059416,
1.235986945350711,
2.7337732377744355
],
[
1.3417874436866684,
1.4207243225177073,
5.672935602777843
],
[
0.30687676134388153,
0.18799017893173794,
6.856667003408561
],
[
2.890229926229084,
2.9472638020848705,
2.7364331446915084
],
[
4.807143427515568,
2.939429096759041,
3.3147570730248472
]
] |
[
[
4.362330206126105,
0,
1.3193982723586628
],
[
1.9816377376417327,
3.886262562415769,
1.3193982723586628
],
[
0,
0,
7.87129495
]
] |
[
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.464512
| 6.394
| 0.010972
| 146
| 146
|
[
"B",
"H",
"K",
"Na"
] |
mp-865023
|
mp-865023
|
HfTc2Sb
|
# generated using pymatgen
data_HfTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58965193
_cell_length_b 4.58965193
_cell_length_c 4.58965193
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2Sb
_chemical_formula_sum 'Hf1 Tc2 Sb1'
_cell_volume 68.36349435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Tc Tc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HfTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49074801
_cell_length_b 6.49074801
_cell_length_c 6.49074801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2Sb
_chemical_formula_sum 'Hf4 Tc8 Sb4'
_cell_volume 273.45397815
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc4 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc5 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc6 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc7 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.25000000 0.75000000 0.75000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.649836777272185,
1.873717554246669,
4.589651929999999
],
[
1.3249183886360925,
0.9368587771233345,
2.294825965
],
[
3.9747551659082774,
2.8105763313700036,
6.884477894999998
],
[
0,
0,
0
]
] |
[
[
3.9747551659082783,
0,
2.2948259649999994
],
[
1.3249183886360916,
3.747435108493338,
2.294825965
],
[
0,
0,
4.589651929999999
]
] |
[
72,
43,
43,
51
] |
[
1,
1,
1
] | -0.372241
| 0
| 0
| 225
| 225
|
[
"Hf",
"Tc",
"Sb"
] |
mp-1184427
|
mp-1184427
|
Gd2AlZn
|
# generated using pymatgen
data_Gd2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15984728
_cell_length_b 5.15984728
_cell_length_c 5.15984728
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlZn
_chemical_formula_sum 'Gd2 Al1 Zn1'
_cell_volume 97.13942862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29712600
_cell_length_b 7.29712600
_cell_length_c 7.29712600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlZn
_chemical_formula_sum 'Gd8 Al4 Zn4'
_cell_volume 388.55771499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.4685588241280385,
3.1597482466719207,
7.7397709200000016
],
[
1.4895196080426796,
1.0532494155573073,
2.5799236400000005
],
[
2.9790392160853587,
2.106498831114614,
5.159847280000001
],
[
0,
0,
0
]
] |
[
[
4.4685588241280385,
0,
2.579923640000001
],
[
1.4895196080426794,
4.212997662229228,
2.5799236400000005
],
[
0,
0,
5.15984728
]
] |
[
64,
64,
13,
30
] |
[
1,
1,
1
] | -0.384213
| 0
| 0.005105
| 225
| 225
|
[
"Al",
"Gd",
"Zn"
] |
mp-1222964
|
mp-1222964
|
LaCe(MnSi)4
|
# generated using pymatgen
data_LaCe(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97629800
_cell_length_b 3.97629800
_cell_length_c 10.52127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCe(MnSi)4
_chemical_formula_sum 'La1 Ce1 Mn4 Si4'
_cell_volume 166.35130861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.00000000 0.50000000 0.24453700 1
Mn Mn3 1 0.50000000 0.00000000 0.75546300 1
Mn Mn4 1 0.50000000 0.00000000 0.24453700 1
Mn Mn5 1 0.00000000 0.50000000 0.75546300 1
Si Si6 1 0.50000000 0.50000000 0.12103100 1
Si Si7 1 0.00000000 0.00000000 0.62921300 1
Si Si8 1 0.00000000 0.00000000 0.37078700 1
Si Si9 1 0.50000000 0.50000000 0.87896900 1
|
# generated using pymatgen
data_LaCe(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97629800
_cell_length_b 3.97629800
_cell_length_c 10.52127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCe(MnSi)4
_chemical_formula_sum 'La1 Ce1 Mn4 Si4'
_cell_volume 166.35130861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.24453700 1.0
Mn Mn3 1 0.50000000 0.00000000 0.75546300 1.0
Mn Mn4 1 0.50000000 0.00000000 0.24453700 1.0
Mn Mn5 1 0.00000000 0.50000000 0.75546300 1.0
Si Si6 1 0.50000000 0.50000000 0.12103100 1.0
Si Si7 1 0.00000000 0.00000000 0.62921300 1.0
Si Si8 1 0.00000000 0.00000000 0.37078700 1.0
Si Si9 1 0.50000000 0.50000000 0.87896900 1.0
|
[
[
1.9881489999999997,
1.988149,
5.2606375
],
[
0,
0,
0
],
[
-1.2173901545390054e-16,
1.988149,
2.572841024675
],
[
1.988149,
0,
7.948433975325
],
[
1.988149,
0,
2.572841024675
],
[
-1.2173901545390054e-16,
1.988149,
7.948433975325
],
[
1.9881489999999997,
1.988149,
1.273400434525
],
[
0,
0,
6.620123006575
],
[
0,
0,
3.9011519934249996
],
[
1.9881489999999997,
1.988149,
9.247874565475
]
] |
[
[
3.976298,
0,
2.434780309078011e-16
],
[
-2.434780309078011e-16,
3.976298,
2.434780309078011e-16
],
[
0,
0,
10.521275
]
] |
[
57,
58,
25,
25,
25,
25,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.5375
| 0
| 0.0005
| 123
| 123
|
[
"Ce",
"La",
"Mn",
"Si"
] |
mp-1077183
|
mp-1077183
|
PrGe2
|
# generated using pymatgen
data_PrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58078040
_cell_length_b 8.58078040
_cell_length_c 8.58078040
_cell_angle_alpha 152.05168727
_cell_angle_beta 151.20463688
_cell_angle_gamma 40.56079597
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGe2
_chemical_formula_sum 'Pr2 Ge4'
_cell_volume 142.33939582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62283500 0.37283500 0.25000000 1
Pr Pr1 1 0.37716500 0.62716500 0.75000000 1
Ge Ge2 1 0.04726500 0.79726500 0.25000000 1
Ge Ge3 1 0.95273500 0.20273500 0.75000000 1
Ge Ge4 1 0.20815100 0.95815100 0.25000000 1
Ge Ge5 1 0.79184900 0.04184900 0.75000000 1
|
# generated using pymatgen
data_PrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14424600
_cell_length_b 4.26723400
_cell_length_c 16.09767400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGe2
_chemical_formula_sum 'Pr4 Ge8'
_cell_volume 284.67879162
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.75000000 0.12716500 1.0
Pr Pr1 1 0.00000000 0.75000000 0.37283500 1.0
Pr Pr2 1 0.00000000 0.25000000 0.62716500 1.0
Pr Pr3 1 0.50000000 0.25000000 0.87283500 1.0
Ge Ge4 1 0.00000000 0.25000000 0.20273500 1.0
Ge Ge5 1 0.50000000 0.25000000 0.29726500 1.0
Ge Ge6 1 0.00000000 0.25000000 0.04184900 1.0
Ge Ge7 1 0.50000000 0.25000000 0.45815100 1.0
Ge Ge8 1 0.50000000 0.75000000 0.70273500 1.0
Ge Ge9 1 0.00000000 0.75000000 0.79726500 1.0
Ge Ge10 1 0.50000000 0.75000000 0.54184900 1.0
Ge Ge11 1 0.00000000 0.75000000 0.95815100 1.0
|
[
[
2.422617091720144,
1.5557194274730286,
1.154510787658981
],
[
1.3349375405373587,
2.5690520318962893,
5.364448935072605
],
[
0.5637568160296232,
3.9298141363422268,
2.2654577930239093
],
[
3.1937978162278786,
0.19495732302709082,
4.253501929707675
],
[
-0.04078111853575703,
3.266196155330135,
-0.1638789963618833
],
[
3.7983357507932594,
0.8585753040391831,
6.6828387190934695
]
] |
[
[
4.021595995378971,
0,
-1.00076998292431
],
[
-0.2640413631214686,
4.124771459369318,
-1.061050694344105
],
[
0,
0,
8.5807804
]
] |
[
59,
59,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.620117
| 0
| 0.044232
| 74
| 74
|
[
"Ge",
"Pr"
] |
mp-1215940
|
mp-1215940
|
YHo3C8
|
# generated using pymatgen
data_YHo3C8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66702600
_cell_length_b 3.66702600
_cell_length_c 12.35437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHo3C8
_chemical_formula_sum 'Y1 Ho3 C8'
_cell_volume 166.13029197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.25002300 1
Ho Ho2 1 0.00000000 0.00000000 0.50000000 1
Ho Ho3 1 0.50000000 0.50000000 0.74997700 1
C C4 1 0.00000000 0.00000000 0.19754500 1
C C5 1 0.50000000 0.50000000 0.44720900 1
C C6 1 0.00000000 0.00000000 0.69662300 1
C C7 1 0.50000000 0.50000000 0.94726200 1
C C8 1 0.50000000 0.50000000 0.05273800 1
C C9 1 0.00000000 0.00000000 0.30337700 1
C C10 1 0.50000000 0.50000000 0.55279100 1
C C11 1 0.00000000 0.00000000 0.80245500 1
|
# generated using pymatgen
data_YHo3C8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66702600
_cell_length_b 3.66702600
_cell_length_c 12.35437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHo3C8
_chemical_formula_sum 'Y1 Ho3 C8'
_cell_volume 166.13029197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.25002300 1.0
Ho Ho2 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.74997700 1.0
C C4 1 0.00000000 0.00000000 0.19754500 1.0
C C5 1 0.50000000 0.50000000 0.44720900 1.0
C C6 1 0.00000000 0.00000000 0.69662300 1.0
C C7 1 0.50000000 0.50000000 0.94726200 1.0
C C8 1 0.50000000 0.50000000 0.05273800 1.0
C C9 1 0.00000000 0.00000000 0.30337700 1.0
C C10 1 0.50000000 0.50000000 0.55279100 1.0
C C11 1 0.00000000 0.00000000 0.80245500 1.0
|
[
[
0,
0,
0
],
[
1.8335129999999997,
1.833513,
3.088878400671
],
[
0,
0,
6.1771885
],
[
1.8335129999999997,
1.833513,
9.265498599329
],
[
0,
0,
2.440545404465
],
[
1.8335129999999997,
1.833513,
5.524988583793
],
[
0,
0,
8.606343168871
],
[
1.8335129999999997,
1.833513,
11.702831865774
],
[
1.8335129999999997,
1.833513,
0.6515451342260002
],
[
0,
0,
3.748033831129
],
[
1.8335129999999997,
1.833513,
6.829388416207
],
[
0,
0,
9.913831595535
]
] |
[
[
3.667026,
0,
2.245405826645061e-16
],
[
-2.245405826645061e-16,
3.667026,
2.245405826645061e-16
],
[
0,
0,
12.354377
]
] |
[
39,
67,
67,
67,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.191192
| 0
| 0.075547
| 123
| 123
|
[
"C",
"Ho",
"Y"
] |
mp-861888
|
mp-861888
|
CeBiAu2
|
# generated using pymatgen
data_CeBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16023901
_cell_length_b 5.16023901
_cell_length_c 5.16023901
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBiAu2
_chemical_formula_sum 'Ce1 Bi1 Au2'
_cell_volume 97.16155487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29767999
_cell_length_b 7.29767999
_cell_length_c 7.29767999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBiAu2
_chemical_formula_sum 'Ce4 Bi4 Au8'
_cell_volume 388.64621835
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.979265381506308,
2.1066587542174378,
5.16023901
],
[
1.489632690753154,
1.0533293771087184,
2.580119504999999
],
[
4.468898072259462,
3.159988131326156,
7.740358515
]
] |
[
[
4.468898072259462,
0,
2.5801195050000003
],
[
1.489632690753154,
4.213317508434874,
2.5801195050000003
],
[
0,
0,
5.16023901
]
] |
[
58,
83,
79,
79
] |
[
1,
1,
1
] | -0.58112
| 0
| 0
| 225
| 225
|
[
"Ce",
"Bi",
"Au"
] |
mp-1215966
|
mp-1215966
|
Zr3Ti(PbO3)4
|
# generated using pymatgen
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86739207
_cell_length_b 5.93340987
_cell_length_c 10.17431452
_cell_angle_alpha 106.61679449
_cell_angle_beta 90.01994625
_cell_angle_gamma 119.63860145
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ti(PbO3)4
_chemical_formula_sum 'Zr3 Ti1 Pb4 O12'
_cell_volume 290.69966696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35050600 0.70112500 0.11366200 1
Zr Zr1 1 0.85470100 0.70829100 0.62208000 1
Zr Zr2 1 0.10364700 0.20709800 0.36819300 1
Ti Ti3 1 0.60021800 0.20000200 0.86652500 1
Pb Pb4 1 0.19761100 0.39638500 0.73985100 1
Pb Pb5 1 0.69500800 0.38892500 0.22333000 1
Pb Pb6 1 0.44834000 0.89405300 0.48508500 1
Pb Pb7 1 0.93956300 0.88154800 0.97924100 1
O O8 1 0.76758400 0.01460300 0.76870600 1
O O9 1 0.27958500 0.00402200 0.25854200 1
O O10 1 0.47657800 0.50847900 0.51558200 1
O O11 1 0.96819600 0.49584000 0.00696900 1
O O12 1 0.97332400 0.00801300 0.51272700 1
O O13 1 0.47945200 0.01243600 0.99790200 1
O O14 1 0.49882600 0.49566200 0.97814900 1
O O15 1 0.99942800 0.50851400 0.48365200 1
O O16 1 0.27237700 0.01392400 0.74156500 1
O O17 1 0.75599400 0.00487200 0.22824900 1
O O18 1 0.77738800 0.49701200 0.76037200 1
O O19 1 0.28507400 0.50599600 0.25741800 1
|
# generated using pymatgen
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86739207
_cell_length_b 5.93287721
_cell_length_c 10.20525077
_cell_angle_alpha 72.78943753
_cell_angle_beta 73.31741228
_cell_angle_gamma 60.37044079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ti(PbO3)4
_chemical_formula_sum 'Zr3 Ti1 Pb4 O12'
_cell_volume 290.69966730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64938100 0.58746300 0.11366200 1.0
Zr Zr1 1 0.14641000 0.08621100 0.62208000 1.0
Zr Zr2 1 0.89654900 0.83890500 0.36819300 1.0
Ti Ti3 1 0.40021600 0.33347700 0.86652500 1.0
Pb Pb4 1 0.80122600 0.65653400 0.73985100 1.0
Pb Pb5 1 0.30608300 0.16559500 0.22333000 1.0
Pb Pb6 1 0.55428700 0.40896800 0.48508500 1.0
Pb Pb7 1 0.05801500 0.90230700 0.97924100 1.0
O O8 1 0.75298100 0.24589700 0.76870600 1.0
O O9 1 0.27556300 0.74548000 0.25854200 1.0
O O10 1 0.96809900 0.99289700 0.51558200 1.0
O O11 1 0.47235600 0.48887100 0.00696900 1.0
O O12 1 0.96531100 0.49528600 0.51272700 1.0
O O13 1 0.46701600 0.01453400 0.99790200 1.0
O O14 1 0.00316400 0.51751300 0.97814900 1.0
O O15 1 0.49091400 0.02486200 0.48365200 1.0
O O16 1 0.25845300 0.27235900 0.74156500 1.0
O O17 1 0.75112200 0.77662300 0.22824900 1.0
O O18 1 0.28037600 0.73664000 0.76037200 1.0
O O19 1 0.77907800 0.24857800 0.25741800 1.0
|
[
[
2.9336897329003357,
1.4554050640556822,
1.6648825702814831
],
[
5.863802841658801,
1.420509429797136,
6.826540868128106
],
[
2.9322251303600932,
3.8611245038891795,
5.093316838435285
],
[
5.865214751792505,
3.895679265359825,
10.176571946744305
],
[
2.9364258560398557,
2.9393703981262087,
8.553313257077086
],
[
5.863500735421977,
2.9756976980939394,
3.31175068993674
],
[
2.9258693524121884,
0.515920703710606,
5.116302170315544
],
[
5.87436331342346,
0.5768151924634837,
10.166258109190405
],
[
4.339099151047526,
4.798500322560526,
9.495568796084516
],
[
7.171327051342039,
4.850025679257383,
4.323950144151515
],
[
1.6285935249717285,
2.393516194026643,
6.080762043337803
],
[
4.574376599634318,
2.4550632106877885,
0.9284573460365056
],
[
3.1126014794502033,
4.830591060735772,
6.9019194275227695
],
[
6.023322693586561,
4.8090527701516885,
11.831746432468323
],
[
7.32783184970397,
2.455930001491308,
10.810808883173983
],
[
4.428322200418465,
2.3933457576326926,
5.756811421150679
],
[
7.242679853251376,
4.801806788603165,
9.221591345187
],
[
4.378543433752755,
4.845886509690014,
4.0133242635857265
],
[
5.697361493411514,
2.4493560262960754,
8.592217555385405
],
[
2.744935336057683,
2.4056074387746156,
3.458724562930483
]
] |
[
[
5.867391714456813,
0,
0.0020426018758606074
],
[
2.932566181076377,
4.8696112557279205,
1.698815418760788
],
[
0,
0,
10.17431452
]
] |
[
40,
40,
40,
22,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.808051
| 2.8966
| 0.031447
| 1
| 1
|
[
"O",
"Pb",
"Ti",
"Zr"
] |
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