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-1217674
|
mp-1217674
|
Tb2SiGe
|
# generated using pymatgen
data_Tb2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76170404
_cell_length_b 5.76170404
_cell_length_c 3.91189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.87365720
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SiGe
_chemical_formula_sum 'Tb2 Si1 Ge1'
_cell_volume 90.41704338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13827400 0.86172600 0.50000000 1
Tb Tb1 1 0.86024100 0.13975900 0.00000000 1
Si Si2 1 0.58099400 0.41900600 0.00000000 1
Ge Ge3 1 0.42049100 0.57950900 0.50000000 1
|
# generated using pymatgen
data_Tb2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32852200
_cell_length_b 10.67955201
_cell_length_c 3.91189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SiGe
_chemical_formula_sum 'Tb4 Si2 Ge2'
_cell_volume 180.83408697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.36172600 0.50000000 1.0
Tb Tb1 1 0.00000000 0.13975900 0.00000000 1.0
Tb Tb2 1 0.00000000 0.86172600 0.50000000 1.0
Tb Tb3 1 0.50000000 0.63975900 0.00000000 1.0
Si Si4 1 0.00000000 0.41900600 0.00000000 1.0
Si Si5 1 0.50000000 0.91900600 0.00000000 1.0
Ge Ge6 1 0.50000000 0.07950900 0.50000000 1.0
Ge Ge7 1 0.00000000 0.57950900 0.50000000 1.0
|
[
[
1.9559495000000007,
3.456853058075062,
2.7672215355819847
],
[
9.015933003874708e-17,
0.5606495876224141,
1.3832634845853122
],
[
2.703031664666694e-16,
1.6808616340365727,
4.147108233617536
],
[
1.9559495000000005,
2.3247267215240357,
-0.02601876256849558
]
] |
[
[
3.911899,
0,
2.395347294468866e-16
],
[
6.451057179769964e-16,
4.011545500629042,
-1.6259167943918311
],
[
0,
0,
5.76170404
]
] |
[
65,
65,
14,
32
] |
[
1,
1,
1
] | -0.824462
| 0
| 0.007632
| 38
| 38
|
[
"Ge",
"Si",
"Tb"
] |
mp-569650
|
mp-569650
|
Ho(GeRh)2
|
# generated using pymatgen
data_Ho(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94367602
_cell_length_b 5.94367602
_cell_length_c 5.94367602
_cell_angle_alpha 139.20922164
_cell_angle_beta 139.20922164
_cell_angle_gamma 59.05597475
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(GeRh)2
_chemical_formula_sum 'Ho1 Ge2 Rh2'
_cell_volume 88.75630233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.37864900 0.37864900 0.00000000 1
Ge Ge2 1 0.62135100 0.62135100 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ho(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14270200
_cell_length_b 4.14270200
_cell_length_c 10.34336400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(GeRh)2
_chemical_formula_sum 'Ho2 Ge4 Rh4'
_cell_volume 177.51260457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.62135100 1.0
Ge Ge3 1 0.50000000 0.50000000 0.87864900 1.0
Ge Ge4 1 0.50000000 0.50000000 0.12135100 1.0
Ge Ge5 1 0.00000000 0.00000000 0.37864900 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2670408252034342,
1.45617618588618,
3.4078094797518115
],
[
2.0791738094672874,
2.3895389378463,
-0.3515687437276006
],
[
2.778051741591316,
0.9614287809331199,
1.5281203679140631
],
[
0.568162893079406,
2.8842863427993604,
1.5281203681101472
]
] |
[
[
3.882996165847271,
0,
-1.4437176421839788
],
[
-0.5367815311765487,
3.8457151237324805,
-1.4437176417918107
],
[
0,
0,
5.94367602
]
] |
[
67,
32,
32,
45,
45
] |
[
1,
1,
1
] | -0.874209
| 0
| 0
| 139
| 139
|
[
"Ge",
"Ho",
"Rh"
] |
mp-1209665
|
mp-1209665
|
Rb3LiPb4
|
# generated using pymatgen
data_Rb3LiPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23163106
_cell_length_b 9.23163106
_cell_length_c 10.60139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.85695885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3LiPb4
_chemical_formula_sum 'Rb6 Li2 Pb8'
_cell_volume 672.92601599
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23065800 0.76934200 0.25000000 1
Rb Rb1 1 0.76934200 0.23065800 0.75000000 1
Rb Rb2 1 0.61068000 0.38932000 0.04906300 1
Rb Rb3 1 0.38932000 0.61068000 0.95093700 1
Rb Rb4 1 0.38932000 0.61068000 0.54906300 1
Rb Rb5 1 0.61068000 0.38932000 0.45093700 1
Li Li6 1 0.00000000 0.00000000 0.00000000 1
Li Li7 1 0.00000000 0.00000000 0.50000000 1
Pb Pb8 1 0.17013600 0.25132300 0.25000000 1
Pb Pb9 1 0.82986400 0.74867700 0.75000000 1
Pb Pb10 1 0.74867700 0.82986400 0.25000000 1
Pb Pb11 1 0.25132300 0.17013600 0.75000000 1
Pb Pb12 1 0.82785400 0.17214600 0.10308700 1
Pb Pb13 1 0.17214600 0.82785400 0.89691300 1
Pb Pb14 1 0.17214600 0.82785400 0.60308700 1
Pb Pb15 1 0.82785400 0.17214600 0.39691300 1
|
# generated using pymatgen
data_Rb3LiPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53073400
_cell_length_b 16.85764199
_cell_length_c 10.60139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3LiPb4
_chemical_formula_sum 'Rb12 Li4 Pb16'
_cell_volume 1345.85203095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.26934200 0.75000000 1.0
Rb Rb1 1 0.00000000 0.23065800 0.25000000 1.0
Rb Rb2 1 0.00000000 0.38932000 0.54906300 1.0
Rb Rb3 1 0.50000000 0.11068000 0.45093700 1.0
Rb Rb4 1 0.50000000 0.11068000 0.04906300 1.0
Rb Rb5 1 0.00000000 0.38932000 0.95093700 1.0
Rb Rb6 1 0.00000000 0.76934200 0.75000000 1.0
Rb Rb7 1 0.50000000 0.73065800 0.25000000 1.0
Rb Rb8 1 0.50000000 0.88932000 0.54906300 1.0
Rb Rb9 1 0.00000000 0.61068000 0.45093700 1.0
Rb Rb10 1 0.00000000 0.61068000 0.04906300 1.0
Rb Rb11 1 0.50000000 0.88932000 0.95093700 1.0
Li Li12 1 0.00000000 0.00000000 0.50000000 1.0
Li Li13 1 0.00000000 0.00000000 0.00000000 1.0
Li Li14 1 0.50000000 0.50000000 0.50000000 1.0
Li Li15 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb16 1 0.21072950 0.04059350 0.75000000 1.0
Pb Pb17 1 0.28927050 0.45940650 0.25000000 1.0
Pb Pb18 1 0.78927050 0.04059350 0.75000000 1.0
Pb Pb19 1 0.71072950 0.45940650 0.25000000 1.0
Pb Pb20 1 0.00000000 0.17214600 0.60308700 1.0
Pb Pb21 1 0.50000000 0.32785400 0.39691300 1.0
Pb Pb22 1 0.50000000 0.32785400 0.10308700 1.0
Pb Pb23 1 0.00000000 0.17214600 0.89691300 1.0
Pb Pb24 1 0.71072950 0.54059350 0.75000000 1.0
Pb Pb25 1 0.78927050 0.95940650 0.25000000 1.0
Pb Pb26 1 0.28927050 0.54059350 0.75000000 1.0
Pb Pb27 1 0.21072950 0.95940650 0.25000000 1.0
Pb Pb28 1 0.50000000 0.67214600 0.60308700 1.0
Pb Pb29 1 0.00000000 0.82785400 0.39691300 1.0
Pb Pb30 1 0.00000000 0.82785400 0.10308700 1.0
Pb Pb31 1 0.50000000 0.67214600 0.89691300 1.0
|
[
[
3.765366998591261,
4.540471009769271,
7.951049250000002
],
[
-9.866461082611568e-16,
3.888349986899038,
2.650349750000001
],
[
-2.752464124073409e-15,
6.5630171808458115,
10.081262560863003
],
[
3.765366998591262,
1.8658038158224965,
0.5201364391370011
],
[
3.765366998591262,
1.8658038158224965,
4.780563060863002
],
[
-2.752464124073409e-15,
6.5630171808458115,
5.820835939137003
],
[
0,
0,
0
],
[
0,
0,
5.3006995
],
[
5.94378618732325,
0.6843106902565099,
7.951049250000002
],
[
-2.1784191887319904,
7.7445103064118,
2.650349750000001
],
[
1.5869478098592744,
0.6843106902565099,
7.951049250000001
],
[
2.178419188731986,
7.744510306411799,
2.6503497500000024
],
[
-7.132431708326991e-16,
2.9019756385849256,
9.508532581287001
],
[
3.7653669985912606,
5.526845358083383,
1.0928664187130026
],
[
3.7653669985912606,
5.526845358083383,
4.207833081287002
],
[
-7.132431708326991e-16,
2.9019756385849256,
6.3935659187130005
]
] |
[
[
7.530733997182525,
0,
2.1332833194438823e-15
],
[
-3.7653669985912646,
8.428820996668309,
5.652743714269144e-16
],
[
0,
0,
10.601399
]
] |
[
37,
37,
37,
37,
37,
37,
3,
3,
82,
82,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.234077
| 0.6894
| 0
| 63
| 63
|
[
"Li",
"Pb",
"Rb"
] |
mp-23157
|
mp-23157
|
Bi
|
# generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68864169
_cell_length_b 4.68864169
_cell_length_c 3.35892630
_cell_angle_alpha 73.78985539
_cell_angle_beta 73.78985539
_cell_angle_gamma 83.84435068
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_chemical_formula_sum Bi2
_cell_volume 68.05165022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75306100 0.75306100 0.14261800 1
Bi Bi1 1 0.24693900 0.24693900 0.85738200 1
|
# generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97719599
_cell_length_b 6.26515600
_cell_length_c 3.35892630
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.03604623
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_chemical_formula_sum Bi4
_cell_volume 136.10330041
_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
Bi Bi0 1 0.25306100 0.50000000 0.85738200 1.0
Bi Bi1 1 0.74693900 0.50000000 0.14261800 1.0
Bi Bi2 1 0.75306100 0.00000000 0.85738200 1.0
Bi Bi3 1 0.24693900 0.00000000 0.14261800 1.0
|
[
[
3.065894683502429,
1.111217572470586,
2.085911419650747
],
[
1.3764092535715875,
3.3887503243403096,
4.043173968964274
]
] |
[
[
3.2253897441453314,
0,
0.9376816555706959
],
[
1.2169141929286855,
4.499967896810896,
0.502762043044325
],
[
0,
0,
4.68864169
]
] |
[
83,
83
] |
[
1,
1,
1
] | 0.0503
| 0
| 0.0503
| 12
| 12
|
[
"Bi"
] |
mp-1185507
|
mp-1185507
|
LuAgHg2
|
# generated using pymatgen
data_LuAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96503795
_cell_length_b 4.96503795
_cell_length_c 4.96503795
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgHg2
_chemical_formula_sum 'Lu1 Ag1 Hg2'
_cell_volume 86.54713941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 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_LuAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02162401
_cell_length_b 7.02162401
_cell_length_c 7.02162401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgHg2
_chemical_formula_sum 'Lu4 Ag4 Hg8'
_cell_volume 346.18855863
_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 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.866565996969209,
2.0269682551757024,
4.965037949999999
],
[
4.2998489954538135,
3.0404523827635543,
7.447556925
],
[
1.433282998484606,
1.013484127587851,
2.4825189750000014
]
] |
[
[
4.299848995453812,
0,
2.4825189749999996
],
[
1.433282998484605,
4.053936510351406,
2.4825189749999996
],
[
0,
0,
4.96503795
]
] |
[
71,
47,
80,
80
] |
[
1,
1,
1
] | -0.287867
| 0
| 0
| 225
| 225
|
[
"Ag",
"Hg",
"Lu"
] |
mp-626689
|
mp-626689
|
Fe(HO)2
|
# generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31057005
_cell_length_b 3.31057005
_cell_length_c 4.64823612
_cell_angle_alpha 85.39175495
_cell_angle_beta 85.39175495
_cell_angle_gamma 59.82321657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(HO)2
_chemical_formula_sum 'Fe1 H2 O2'
_cell_volume 43.85047941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.96884200 0.03115800 0.00000000 1
H H1 1 0.58050900 0.83095600 0.57300000 1
H H2 1 0.16904400 0.41949100 0.42700000 1
O O3 1 0.65273700 0.72994700 0.77564600 1
O O4 1 0.27005300 0.34726300 0.22435400 1
|
# generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73917601
_cell_length_b 3.30172000
_cell_length_c 4.64823612
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.31831787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(HO)2
_chemical_formula_sum 'Fe2 H4 O4'
_cell_volume 87.70095905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.03115800 0.00000000 1.0
Fe Fe1 1 0.50000000 0.53115800 0.00000000 1.0
H H2 1 0.70573250 0.12522350 0.42700000 1.0
H H3 1 0.79426750 0.62522350 0.57300000 1.0
H H4 1 0.20573250 0.62522350 0.42700000 1.0
H H5 1 0.29426750 0.12522350 0.57300000 1.0
O O6 1 0.69134200 0.03860500 0.22435400 1.0
O O7 1 0.80865800 0.53860500 0.77564600 1.0
O O8 1 0.19134200 0.53860500 0.22435400 1.0
O O9 1 0.30865800 0.03860500 0.77564600 1.0
|
[
[
0.10287499188125837,
0,
4.1499819343273485e-17
],
[
0.4134529349073349,
1.6815826590968088,
2.5069013333530052
],
[
2.0643129368531965,
1.1756521002578748,
1.8753557651665482
],
[
0.12746290075024022,
1.7638167327057959,
3.4411926479092965
],
[
1.778322902696102,
1.0934180266488878,
0.9410644506102568
]
] |
[
[
3.301720003891723,
0,
2.0217204172233926e-16
],
[
-1.6508600019458615,
2.8572347593546836,
-0.2659790214804469
],
[
0,
0,
4.64823612
]
] |
[
26,
1,
1,
8,
8
] |
[
1,
1,
1
] | -1.347576
| 2.28
| 0.014012
| 5
| 5
|
[
"Fe",
"H",
"O"
] |
mp-1216585
|
mp-1216585
|
Tl4Br3Cl
|
# generated using pymatgen
data_Tl4Br3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01614200
_cell_length_b 4.01614200
_cell_length_c 16.09554400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Br3Cl
_chemical_formula_sum 'Tl4 Br3 Cl1'
_cell_volume 259.61141209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.87836000 1
Tl Tl1 1 0.00000000 0.00000000 0.12164000 1
Tl Tl2 1 0.00000000 0.00000000 0.37492300 1
Tl Tl3 1 0.00000000 0.00000000 0.62507700 1
Br Br4 1 0.50000000 0.50000000 0.24916500 1
Br Br5 1 0.50000000 0.50000000 0.50000000 1
Br Br6 1 0.50000000 0.50000000 0.75083500 1
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Tl4Br3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01614200
_cell_length_b 4.01614200
_cell_length_c 16.09554400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Br3Cl
_chemical_formula_sum 'Tl4 Br3 Cl1'
_cell_volume 259.61141209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.87836000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.12164000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.37492300 1.0
Tl Tl3 1 0.00000000 0.00000000 0.62507700 1.0
Br Br4 1 0.50000000 0.50000000 0.24916500 1.0
Br Br5 1 0.50000000 0.50000000 0.50000000 1.0
Br Br6 1 0.50000000 0.50000000 0.75083500 1.0
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
14.13768202784
],
[
0,
0,
1.95786197216
],
[
0,
0,
6.0345896431120005
],
[
0,
0,
10.060954356888
],
[
2.008071,
2.008071,
4.0104462207600005
],
[
2.008071,
2.008071,
8.047772
],
[
2.008071,
2.008071,
12.085097779240002
],
[
2.008071,
2.008071,
2.459177722610625e-16
]
] |
[
[
4.016142,
0,
2.459177722610625e-16
],
[
-2.459177722610625e-16,
4.016142,
2.459177722610625e-16
],
[
0,
0,
16.095544
]
] |
[
81,
81,
81,
81,
35,
35,
35,
17
] |
[
1,
1,
1
] | -1.144983
| 2.0159
| 0.049077
| 123
| 123
|
[
"Br",
"Cl",
"Tl"
] |
mp-1018902
|
mp-1018902
|
PrSbPt
|
# generated using pymatgen
data_PrSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59300834
_cell_length_b 4.59300834
_cell_length_c 8.18448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000489
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSbPt
_chemical_formula_sum 'Pr2 Sb2 Pt2'
_cell_volume 149.52588525
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74926900 1
Pr Pr1 1 0.00000000 0.00000000 0.24926900 1
Sb Sb2 1 0.66666700 0.33333300 0.98700300 1
Sb Sb3 1 0.33333300 0.66666700 0.48700300 1
Pt Pt4 1 0.66666700 0.33333300 0.53772800 1
Pt Pt5 1 0.33333300 0.66666700 0.03772800 1
|
# generated using pymatgen
data_PrSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59300834
_cell_length_b 4.59300834
_cell_length_c 8.18448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSbPt
_chemical_formula_sum 'Pr2 Sb2 Pt2'
_cell_volume 149.52589264
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74926900 1.0
Pr Pr1 1 0.00000000 0.00000000 0.24926900 1.0
Sb Sb2 1 0.66666667 0.33333333 0.98700300 1.0
Sb Sb3 1 0.33333333 0.66666667 0.48700300 1.0
Pt Pt4 1 0.66666667 0.33333333 0.53772800 1.0
Pt Pt5 1 0.33333333 0.66666667 0.03772800 1.0
|
[
[
0,
0,
2.052103857804
],
[
0,
0,
6.144345857804
],
[
-6.55160962509022e-16,
2.651774666822135,
0.106373738548
],
[
2.296504000260038,
1.3258873334110675,
4.198615738548
],
[
-6.55160962509022e-16,
2.651774666822135,
3.7834577876480004
],
[
2.296504000260038,
1.3258873334110675,
7.875699787648
]
] |
[
[
4.593008000520075,
0,
1.3010932742077429e-15
],
[
-2.296504000260038,
3.9776620002332024,
2.812406481019049e-16
],
[
0,
0,
8.184484
]
] |
[
59,
59,
51,
51,
78,
78
] |
[
1,
1,
1
] | -1.171415
| 0
| 0
| 186
| 186
|
[
"Pr",
"Sb",
"Pt"
] |
mp-551269
|
mp-551269
|
Ba2LaSbO6
|
# generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15076130
_cell_length_b 6.15076130
_cell_length_c 6.15076187
_cell_angle_alpha 60.41399934
_cell_angle_beta 60.41399934
_cell_angle_gamma 60.41399867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaSbO6
_chemical_formula_sum 'Ba2 La1 Sb1 O6'
_cell_volume 166.08041816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74846400 0.74846400 0.74846400 1
Ba Ba1 1 0.25153600 0.25153600 0.25153600 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72753200 0.31172100 0.22783400 1
O O5 1 0.77216600 0.27246800 0.68827900 1
O O6 1 0.31172100 0.22783400 0.72753200 1
O O7 1 0.68827900 0.77216600 0.27246800 1
O O8 1 0.22783400 0.72753200 0.31172100 1
O O9 1 0.27246800 0.68827900 0.77216600 1
|
# generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18921018
_cell_length_b 6.18921018
_cell_length_c 15.01891581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaSbO6
_chemical_formula_sum 'Ba6 La3 Sb3 O18'
_cell_volume 498.24124558
_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 0.33333333 0.66666667 0.41513067 1.0
Ba Ba1 1 0.33333333 0.66666667 0.91820267 1.0
Ba Ba2 1 0.00000000 0.00000000 0.74846400 1.0
Ba Ba3 1 0.00000000 0.00000000 0.25153600 1.0
Ba Ba4 1 0.66666667 0.33333333 0.08179733 1.0
Ba Ba5 1 0.66666667 0.33333333 0.58486933 1.0
La La6 1 0.00000000 0.00000000 0.00000000 1.0
La La7 1 0.66666667 0.33333333 0.33333333 1.0
La La8 1 0.33333333 0.66666667 0.66666667 1.0
Sb Sb9 1 0.33333333 0.66666667 0.16666667 1.0
Sb Sb10 1 1.00000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.63850300 0.86119500 0.08902900 1.0
O O13 1 0.52786167 0.55602533 0.24430433 1.0
O O14 1 0.22269200 0.36149700 0.08902900 1.0
O O15 1 0.44397467 0.97183633 0.24430433 1.0
O O16 1 0.13880500 0.77730800 0.08902900 1.0
O O17 1 0.02816367 0.47213833 0.24430433 1.0
O O18 1 0.30516967 0.19452833 0.42236233 1.0
O O19 1 0.19452833 0.88935867 0.57763767 1.0
O O20 1 0.88935867 0.69483033 0.42236233 1.0
O O21 1 0.11064133 0.30516967 0.57763767 1.0
O O22 1 0.80547167 0.11064133 0.42236233 1.0
O O23 1 0.69483033 0.80547167 0.57763767 1.0
O O24 1 0.97183633 0.52786167 0.75569567 1.0
O O25 1 0.86119500 0.22269200 0.91097100 1.0
O O26 1 0.55602533 0.02816367 0.75569567 1.0
O O27 1 0.77730800 0.63850300 0.91097100 1.0
O O28 1 0.47213833 0.44397467 0.75569567 1.0
O O29 1 0.36149700 0.13880500 0.91097100 1.0
|
[
[
1.790121675861209,
1.2697946021560735,
3.074872979223203
],
[
5.326639646021977,
3.7783678960790645,
9.149512314425435
],
[
0,
0,
0
],
[
3.5583806609415936,
2.524081249117569,
6.112192646824319
],
[
4.163178736055821,
1.375462739569132,
7.667016931810499
],
[
4.294223822388803,
1.1501430546229043,
4.818588298757022
],
[
5.347011977038353,
3.4745442361227825,
6.110982265670429
],
[
1.7697493448448336,
1.5736182621123562,
6.113403027978211
],
[
2.8225374994943837,
3.8980194436122333,
7.405796994891616
],
[
2.9535825858273648,
3.6726997586660066,
4.557368361838139
]
] |
[
[
5.348797920701841,
0,
3.0368117118243187
],
[
1.7679634011813454,
5.048162498235138,
3.0368117118243187
],
[
0,
0,
6.15076187
]
] |
[
56,
56,
57,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.031907
| 3.8966
| 0
| 148
| 148
|
[
"Ba",
"La",
"O",
"Sb"
] |
mp-1218191
|
mp-1218191
|
SrLaCoO4
|
# generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86259051
_cell_length_b 6.86259051
_cell_length_c 5.45027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.35905050
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCoO4
_chemical_formula_sum 'Sr2 La2 Co2 O8'
_cell_volume 186.62424931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60597700 0.39402300 0.25000000 1
Sr Sr1 1 0.39402300 0.60597700 0.75000000 1
La La2 1 0.11187300 0.88812700 0.75000000 1
La La3 1 0.88812700 0.11187300 0.25000000 1
Co Co4 1 0.25102100 0.74897900 0.25000000 1
Co Co5 1 0.74897900 0.25102100 0.75000000 1
O O6 1 0.92488800 0.07511200 0.75000000 1
O O7 1 0.41189900 0.58810100 0.25000000 1
O O8 1 0.07511200 0.92488800 0.25000000 1
O O9 1 0.58810100 0.41189900 0.75000000 1
O O10 1 0.00000000 0.50000000 0.50000000 1
O O11 1 0.50000000 0.00000000 0.00000000 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43343800
_cell_length_b 12.60390200
_cell_length_c 5.45027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCoO4
_chemical_formula_sum 'Sr4 La4 Co4 O16'
_cell_volume 373.24849841
_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 0.89402300 0.25000000 1.0
Sr Sr1 1 0.00000000 0.60597700 0.75000000 1.0
Sr Sr2 1 0.00000000 0.39402300 0.25000000 1.0
Sr Sr3 1 0.50000000 0.10597700 0.75000000 1.0
La La4 1 0.00000000 0.88812700 0.75000000 1.0
La La5 1 0.50000000 0.61187300 0.25000000 1.0
La La6 1 0.50000000 0.38812700 0.75000000 1.0
La La7 1 0.00000000 0.11187300 0.25000000 1.0
Co Co8 1 0.00000000 0.74897900 0.25000000 1.0
Co Co9 1 0.50000000 0.75102100 0.75000000 1.0
Co Co10 1 0.50000000 0.24897900 0.25000000 1.0
Co Co11 1 0.00000000 0.25102100 0.75000000 1.0
O O12 1 0.50000000 0.57511200 0.75000000 1.0
O O13 1 0.00000000 0.58810100 0.25000000 1.0
O O14 1 0.00000000 0.92488800 0.25000000 1.0
O O15 1 0.50000000 0.91189900 0.75000000 1.0
O O16 1 0.75000000 0.75000000 0.50000000 1.0
O O17 1 0.25000000 0.75000000 0.00000000 1.0
O O18 1 0.75000000 0.75000000 0.00000000 1.0
O O19 1 0.25000000 0.75000000 0.50000000 1.0
O O20 1 0.00000000 0.07511200 0.75000000 1.0
O O21 1 0.50000000 0.08810100 0.25000000 1.0
O O22 1 0.50000000 0.42488800 0.25000000 1.0
O O23 1 0.00000000 0.41189900 0.75000000 1.0
O O24 1 0.25000000 0.25000000 0.50000000 1.0
O O25 1 0.75000000 0.25000000 0.00000000 1.0
O O26 1 0.25000000 0.25000000 0.00000000 1.0
O O27 1 0.75000000 0.25000000 0.50000000 1.0
|
[
[
3.0235544422936194,
1.3625685,
0.15112417410989942
],
[
1.9659986963463296,
4.087705499999999,
4.560511209133408
],
[
0.5581962782790687,
4.087705499999999,
1.2948433733548088
],
[
4.431356860360881,
1.3625685,
3.416792009888499
],
[
1.2524826184145386,
1.3625685,
2.9053737579478294
],
[
3.73707052022541,
4.087705499999999,
1.806261625295479
],
[
4.614777823290424,
4.087705499999999,
3.8422721279500163
],
[
2.055191948252656,
1.3625685,
4.767412071201026
],
[
0.3747753153495246,
1.3625685,
0.8693632552932915
],
[
2.934361190387293,
4.087705499999999,
-0.05577668795771779
],
[
1.4502039685166938e-15,
2.7251369999999997,
3.431295255
],
[
2.4947765693199755,
5.450274,
2.355817691621654
],
[
2.493541390365463e-15,
5.450274,
3.431295255
],
[
2.494776569319974,
2.7251369999999997,
2.355817691621654
]
] |
[
[
4.989553138639947,
0,
-2.1509551267566924
],
[
2.086674843697538e-15,
5.450274,
3.337330304288021e-16
],
[
0,
0,
6.86259051
]
] |
[
38,
38,
57,
57,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.744026
| 0.7443
| 0.02384
| 63
| 63
|
[
"Co",
"La",
"O",
"Sr"
] |
mp-753409
|
mp-753409
|
Li2FeCoO4
|
# generated using pymatgen
data_Li2FeCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95579700
_cell_length_b 5.10790800
_cell_length_c 5.18503484
_cell_angle_alpha 70.30883386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeCoO4
_chemical_formula_sum 'Li2 Fe1 Co1 O4'
_cell_volume 73.70552695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.23856200 0.27277600 1
O O5 1 0.50000000 0.74271600 0.26838700 1
O O6 1 0.50000000 0.25728400 0.73161300 1
O O7 1 0.00000000 0.76143800 0.72722400 1
|
# generated using pymatgen
data_Li2FeCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10790800
_cell_length_b 2.95579700
_cell_length_c 5.18503484
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.69116614
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeCoO4
_chemical_formula_sum 'Li2 Fe1 Co1 O4'
_cell_volume 73.70552697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.76143800 0.00000000 0.27277600 1.0
O O5 1 0.25728400 0.50000000 0.26838700 1.0
O O6 1 0.74271600 0.50000000 0.73161300 1.0
O O7 1 0.23856200 0.00000000 0.72722400 1.0
|
[
[
1.4778984999999998,
2.4046051727134086,
4.324479788027194
],
[
0,
0,
0
],
[
2.955797,
2.4046051727134086,
1.731962368027194
],
[
1.4778985,
0,
2.59251742
],
[
2.9557969999999996,
3.6619155070011047,
0.10383442818770108
],
[
1.4778985,
1.237332874512793,
0.9487818536195368
],
[
1.4778984999999998,
3.5718774709140235,
2.5151428824348505
],
[
2.955797,
1.1472948384257127,
3.360090307866687
]
] |
[
[
2.955797,
0,
1.8099036674896746e-16
],
[
-2.9447920279766444e-16,
4.809210345426817,
-1.7211101039456125
],
[
0,
0,
5.18503484
]
] |
[
3,
3,
26,
27,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.773956
| 0.7736
| 0.074477
| 10
| 10
|
[
"Co",
"Fe",
"Li",
"O"
] |
mp-1029660
|
mp-1029660
|
Ca4ZrN4
|
# generated using pymatgen
data_Ca4ZrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15583400
_cell_length_b 6.15671612
_cell_length_c 9.34454658
_cell_angle_alpha 84.43260814
_cell_angle_beta 109.20622849
_cell_angle_gamma 111.46899636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4ZrN4
_chemical_formula_sum 'Ca8 Zr2 N8'
_cell_volume 311.12829766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81549300 0.27180600 0.19556300 1
Ca Ca1 1 0.18450700 0.72819400 0.80443700 1
Ca Ca2 1 0.23793500 0.24335200 0.99406300 1
Ca Ca3 1 0.76206500 0.75664800 0.00593700 1
Ca Ca4 1 0.05011600 0.26245600 0.57455600 1
Ca Ca5 1 0.94988400 0.73754400 0.42544400 1
Ca Ca6 1 0.53716000 0.75153100 0.59466600 1
Ca Ca7 1 0.46284000 0.24846900 0.40533400 1
Zr Zr8 1 0.60744500 0.27953700 0.76549900 1
Zr Zr9 1 0.39255500 0.72046300 0.23450100 1
N N10 1 0.31408200 0.01329500 0.61532700 1
N N11 1 0.68591800 0.98670500 0.38467300 1
N N12 1 0.81216400 0.15666400 0.95808800 1
N N13 1 0.18783600 0.84333600 0.04191200 1
N N14 1 0.42336900 0.48894400 0.80171800 1
N N15 1 0.57663100 0.51105600 0.19828200 1
N N16 1 0.19704000 0.51383600 0.37987900 1
N N17 1 0.80296000 0.48616400 0.62012100 1
|
# generated using pymatgen
data_Ca4ZrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15583400
_cell_length_b 6.15671612
_cell_length_c 9.34454658
_cell_angle_alpha 84.43260814
_cell_angle_beta 109.20622849
_cell_angle_gamma 111.46899636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4ZrN4
_chemical_formula_sum 'Ca8 Zr2 N8'
_cell_volume 311.12829756
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81549300 0.27180600 0.19556300 1.0
Ca Ca1 1 0.18450700 0.72819400 0.80443700 1.0
Ca Ca2 1 0.23793500 0.24335200 0.99406300 1.0
Ca Ca3 1 0.76206500 0.75664800 0.00593700 1.0
Ca Ca4 1 0.05011600 0.26245600 0.57455600 1.0
Ca Ca5 1 0.94988400 0.73754400 0.42544400 1.0
Ca Ca6 1 0.53716000 0.75153100 0.59466600 1.0
Ca Ca7 1 0.46284000 0.24846900 0.40533400 1.0
Zr Zr8 1 0.60744500 0.27953700 0.76549900 1.0
Zr Zr9 1 0.39255500 0.72046300 0.23450100 1.0
N N10 1 0.31408200 0.01329500 0.61532700 1.0
N N11 1 0.68591800 0.98670500 0.38467300 1.0
N N12 1 0.81216400 0.15666400 0.95808800 1.0
N N13 1 0.18783600 0.84333600 0.04191200 1.0
N N14 1 0.42336900 0.48894400 0.80171800 1.0
N N15 1 0.57663100 0.51105600 0.19828200 1.0
N N16 1 0.19704000 0.51383600 0.37987900 1.0
N N17 1 0.80296000 0.48616400 0.62012100 1.0
|
[
[
6.326692209874955,
4.1707370242042066,
9.603490348702778
],
[
1.6645921299127504,
1.5567710632068497,
2.3634395995181303
],
[
3.031204794881643,
4.333707539323401,
0.989264155010222
],
[
4.960079544906063,
1.3938005480876554,
10.977665793210685
],
[
1.8977645756518038,
4.2242892248215,
4.517607399313843
],
[
6.093519764135902,
1.5032188625895564,
7.449322548907064
],
[
3.663806122283992,
1.423108206970938,
5.02386591307832
],
[
4.327478217503713,
4.304399880440118,
6.9430640351425845
],
[
5.100427992696263,
4.126457659180432,
3.851765165321138
],
[
2.8908563470914435,
1.6010504282306246,
8.115164782899768
],
[
3.974945459165222,
5.651360867388926,
4.819997868983028
],
[
4.0163388806224845,
0.07614722002213033,
7.146932079237879
],
[
6.558128572980304,
4.830213760404891,
2.5400731290938157
],
[
1.4331557668074013,
0.8972943270061658,
9.42685681912709
],
[
3.574251385031174,
2.9270773731199444,
3.0154669113063584
],
[
4.4170329547565315,
2.800430714291112,
8.951463036914548
],
[
2.204337948748726,
2.784508241808109,
6.48415860123249
],
[
5.786946391038979,
2.9429998456029476,
5.482771346988416
]
] |
[
[
5.813204061301809,
0,
2.025080437222222
],
[
2.178080278485897,
5.727508087411056,
0.597302930998685
],
[
0,
0,
9.34454658
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.275343
| 1.2352
| 0
| 2
| 2
|
[
"Ca",
"Zr",
"N"
] |
mp-27848
|
mp-27848
|
TiIN
|
# generated using pymatgen
data_TiIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54131700
_cell_length_b 3.97657600
_cell_length_c 9.60003700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiIN
_chemical_formula_sum 'Ti2 I2 N2'
_cell_volume 135.19075648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.92803500 1
Ti Ti1 1 0.50000000 0.00000000 0.07196500 1
I I2 1 0.50000000 0.50000000 0.69774700 1
I I3 1 0.00000000 0.00000000 0.30225300 1
N N4 1 0.00000000 0.00000000 0.96647600 1
N N5 1 0.50000000 0.50000000 0.03352400 1
|
# generated using pymatgen
data_TiIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54131700
_cell_length_b 3.97657600
_cell_length_c 9.60003700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiIN
_chemical_formula_sum 'Ti2 I2 N2'
_cell_volume 135.19075648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.92803500 1.0
Ti Ti1 1 0.50000000 0.00000000 0.07196500 1.0
I I2 1 0.50000000 0.50000000 0.69774700 1.0
I I3 1 0.00000000 0.00000000 0.30225300 1.0
N N4 1 0.00000000 0.00000000 0.96647600 1.0
N N5 1 0.50000000 0.50000000 0.03352400 1.0
|
[
[
-1.2174752674915463e-16,
1.988288,
8.909170337295
],
[
1.7706585,
0,
0.6908666627050002
],
[
1.7706584999999997,
1.988288,
6.698397016639
],
[
0,
0,
2.901639983361
],
[
0,
0,
9.278205359612
],
[
1.7706584999999997,
1.988288,
0.3218316403880002
]
] |
[
[
3.541317,
0,
2.1684312644080536e-16
],
[
-2.4349505349830926e-16,
3.976576,
2.4349505349830926e-16
],
[
0,
0,
9.600037
]
] |
[
22,
22,
53,
53,
7,
7
] |
[
1,
1,
1
] | -1.397523
| 0.0148
| 0
| 59
| 59
|
[
"Ti",
"I",
"N"
] |
mp-1215564
|
mp-1215564
|
ZnCuAu2
|
# generated using pymatgen
data_ZnCuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96407600
_cell_length_b 4.62122100
_cell_length_c 9.13069380
_cell_angle_alpha 88.26130547
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuAu2
_chemical_formula_sum 'Zn2 Cu2 Au4'
_cell_volume 125.01146809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.30864300 0.88344100 1
Zn Zn1 1 0.00000000 0.69135700 0.11655900 1
Cu Cu2 1 0.00000000 0.81459700 0.60991400 1
Cu Cu3 1 0.00000000 0.18540300 0.39008600 1
Au Au4 1 0.50000000 0.31375700 0.63232600 1
Au Au5 1 0.50000000 0.68624300 0.36767400 1
Au Au6 1 0.50000000 0.81124900 0.86118200 1
Au Au7 1 0.50000000 0.18875100 0.13881800 1
|
# generated using pymatgen
data_ZnCuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62122100
_cell_length_b 2.96407600
_cell_length_c 9.13069380
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.73869453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuAu2
_chemical_formula_sum 'Zn2 Cu2 Au4'
_cell_volume 125.01146813
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.30864300 0.00000000 0.11655900 1.0
Zn Zn1 1 0.69135700 0.00000000 0.88344100 1.0
Cu Cu2 1 0.81459700 0.00000000 0.39008600 1.0
Cu Cu3 1 0.18540300 0.00000000 0.60991400 1.0
Au Au4 1 0.31375700 0.50000000 0.36767400 1.0
Au Au5 1 0.68624300 0.50000000 0.63232600 1.0
Au Au6 1 0.81124900 0.50000000 0.13881800 1.0
Au Au7 1 0.18875100 0.50000000 0.86118200 1.0
|
[
[
-1.9554195922379635e-16,
3.1934425396765875,
7.969491474407893
],
[
-8.729593671679056e-17,
1.4256508370833028,
1.0209885330682638
],
[
-5.243899442107263e-17,
0.8563937693314139,
5.542941920557902
],
[
-2.303989015195143e-16,
3.7626996074284764,
3.4475380869182555
],
[
1.4820379999999997,
3.169820496147837,
5.677354354155861
],
[
1.482038,
1.4492728806120527,
3.313125653320297
],
[
1.482038,
0.8718584939568066,
7.836723654518933
],
[
1.4820379999999997,
3.747234882803084,
1.1537563529572257
]
] |
[
[
2.964076,
0,
1.814973092914745e-16
],
[
-2.828378959405869e-16,
4.61909337675989,
-0.14021379252384197
],
[
0,
0,
9.1306938
]
] |
[
30,
30,
29,
29,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.131471
| 0
| 0.015102
| 10
| 10
|
[
"Au",
"Cu",
"Zn"
] |
mp-972660
|
mp-972660
|
SmHoRh2
|
# generated using pymatgen
data_SmHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90350127
_cell_length_b 4.90350127
_cell_length_c 4.90350127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoRh2
_chemical_formula_sum 'Sm1 Ho1 Rh2'
_cell_volume 83.36886303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SmHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93459800
_cell_length_b 6.93459800
_cell_length_c 6.93459800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoRh2
_chemical_formula_sum 'Sm4 Ho4 Rh8'
_cell_volume 333.47545198
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8310377782061713,
2.0018460107648823,
4.90350127
],
[
4.246556667309257,
3.0027690161473224,
7.355251904999998
],
[
1.4155188891030859,
1.0009230053824418,
2.4517506350000007
]
] |
[
[
4.246556667309257,
0,
2.451750634999999
],
[
1.4155188891030848,
4.003692021529762,
2.451750634999999
],
[
0,
0,
4.903501269999999
]
] |
[
62,
67,
45,
45
] |
[
1,
1,
1
] | -0.804725
| 0
| 0.01698
| 225
| 225
|
[
"Ho",
"Rh",
"Sm"
] |
mp-1069538
|
mp-1069538
|
CsPbI3
|
# generated using pymatgen
data_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41414500
_cell_length_b 6.41414500
_cell_length_c 6.41414500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbI3
_chemical_formula_sum 'Cs1 Pb1 I3'
_cell_volume 263.88598199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.00000000 0.00000000 0.50000000 1
I I3 1 0.00000000 0.50000000 0.00000000 1
I I4 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41414500
_cell_length_b 6.41414500
_cell_length_c 6.41414500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbI3
_chemical_formula_sum 'Cs1 Pb1 I3'
_cell_volume 263.88598199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1.0
I I2 1 0.00000000 0.00000000 0.50000000 1.0
I I3 1 0.00000000 0.50000000 0.00000000 1.0
I I4 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.2070725,
3.2070725,
3.2070725000000007
],
[
0,
0,
0
],
[
0,
0,
3.2070725
],
[
-1.96376553587925e-16,
3.2070725,
1.96376553587925e-16
],
[
3.2070725,
0,
1.96376553587925e-16
]
] |
[
[
6.414145,
0,
3.9275310717585e-16
],
[
-3.9275310717585e-16,
6.414145,
3.9275310717585e-16
],
[
0,
0,
6.414145
]
] |
[
55,
82,
53,
53,
53
] |
[
1,
1,
1
] | -1.240692
| 2.8567
| 0.02505
| 221
| 221
|
[
"Cs",
"I",
"Pb"
] |
mvc-5004
|
mvc-5004
|
Ca2CuWO6
|
# generated using pymatgen
data_Ca2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72160900
_cell_length_b 5.50964200
_cell_length_c 9.40067408
_cell_angle_alpha 54.37303537
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuWO6
_chemical_formula_sum 'Ca4 Cu2 W2 O12'
_cell_volume 240.87876720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05734700 0.26606400 0.74723300 1
Ca Ca1 1 0.55734700 0.73393600 0.75276700 1
Ca Ca2 1 0.94265300 0.73393600 0.25276700 1
Ca Ca3 1 0.44265300 0.26606400 0.24723300 1
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
W W6 1 0.00000000 0.00000000 0.50000000 1
W W7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.28144900 0.76111500 0.55381500 1
O O9 1 0.78144900 0.23888500 0.94618500 1
O O10 1 0.71855100 0.23888500 0.44618500 1
O O11 1 0.21855100 0.76111500 0.05381500 1
O O12 1 0.18900200 0.33315200 0.45378900 1
O O13 1 0.68900200 0.66684800 0.04621100 1
O O14 1 0.81099800 0.66684800 0.54621100 1
O O15 1 0.31099800 0.33315200 0.95378900 1
O O16 1 0.46738300 0.15049300 0.75399500 1
O O17 1 0.96738300 0.84950700 0.74600500 1
O O18 1 0.03261700 0.15049300 0.25399500 1
O O19 1 0.53261700 0.84950700 0.24600500 1
|
# generated using pymatgen
data_Ca2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50964200
_cell_length_b 5.72160900
_cell_length_c 9.40067408
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.62696463
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuWO6
_chemical_formula_sum 'Ca4 Cu2 W2 O12'
_cell_volume 240.87876711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73393600 0.94265300 0.74723300 1.0
Ca Ca1 1 0.26606400 0.44265300 0.75276700 1.0
Ca Ca2 1 0.26606400 0.05734700 0.25276700 1.0
Ca Ca3 1 0.73393600 0.55734700 0.24723300 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.50000000 1.0
W W7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.23888500 0.71855100 0.55381500 1.0
O O9 1 0.76111500 0.21855100 0.94618500 1.0
O O10 1 0.76111500 0.28144900 0.44618500 1.0
O O11 1 0.23888500 0.78144900 0.05381500 1.0
O O12 1 0.66684800 0.81099800 0.45378900 1.0
O O13 1 0.33315200 0.31099800 0.04621100 1.0
O O14 1 0.33315200 0.18900200 0.54621100 1.0
O O15 1 0.66684800 0.68900200 0.95378900 1.0
O O16 1 0.84950700 0.53261700 0.75399500 1.0
O O17 1 0.15049300 0.03261700 0.74600500 1.0
O O18 1 0.84950700 0.96738300 0.25399500 1.0
O O19 1 0.15049300 0.46738300 0.24600500 1.0
|
[
[
0.07326099729796226,
0.32811711132300003,
1.931764584162823
],
[
2.6815332156057634,
3.1889216113230003,
1.9009805871114624
],
[
5.436327428509488,
5.393491888676999,
5.733725758385746
],
[
2.8280552102016867,
2.5326873886769996,
5.764509755437108
],
[
2.7547942129037244,
1.5527119666674383e-33,
7.653341820286593
],
[
-1.7517375369556718e-16,
2.8608044999999995,
3.8205966490123076
],
[
2.7547942129037244,
0,
3.8327451712742846
],
[
-1.7517375369556715e-16,
2.8608044999999995,
7.641193298024617
],
[
1.7351346829395395,
1.610341131441,
3.4170376999110426
],
[
1.0196595299641846,
4.471145631441,
0.41570747136324243
],
[
3.7744537428679084,
4.1112678685590005,
4.248452642637527
],
[
4.489928895843264,
1.2504633685589999,
7.249782871185326
],
[
4.335721025393339,
1.081395544218,
4.192824173022047
],
[
3.9286616133178334,
3.942200044218,
7.305411340800807
],
[
1.1738674004141096,
4.640213455781999,
3.472666169526522
],
[
1.5809268124896159,
1.7794089557819996,
0.36007900174776303
],
[
4.9833566160817275,
2.6741827792469994,
1.9017481424879266
],
[
3.281026022629445,
5.534987279246999,
1.9552940733103104
],
[
2.2285624031780036,
0.186621720753,
5.710196269238259
],
[
0.526231809725721,
3.047426220752999,
5.763742200060642
]
] |
[
[
5.509588425807449,
0,
0.024297044523952087
],
[
-3.503475073911344e-16,
5.721609,
3.503475073911344e-16
],
[
0,
0,
7.641193298024617
]
] |
[
20,
20,
20,
20,
29,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.481848
| 0
| 0.065066
| 14
| 14
|
[
"Ca",
"Cu",
"O",
"W"
] |
mp-510564
|
mp-510564
|
NdIn5Rh
|
# generated using pymatgen
data_NdIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73419800
_cell_length_b 4.73419800
_cell_length_c 7.68812700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn5Rh
_chemical_formula_sum 'Nd1 In5 Rh1'
_cell_volume 172.31115125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.00000000 0.50000000 0.30342700 1
In In3 1 0.50000000 0.00000000 0.30342700 1
In In4 1 0.00000000 0.50000000 0.69657300 1
In In5 1 0.50000000 0.00000000 0.69657300 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NdIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73419800
_cell_length_b 4.73419800
_cell_length_c 7.68812700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn5Rh
_chemical_formula_sum 'Nd1 In5 Rh1'
_cell_volume 172.31115125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.30342700 1.0
In In3 1 0.50000000 0.00000000 0.30342700 1.0
In In4 1 0.00000000 0.50000000 0.69657300 1.0
In In5 1 0.50000000 0.00000000 0.69657300 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.367099,
2.367099,
2.8988602136149005e-16
],
[
-1.4494301068074502e-16,
2.367099,
2.3327853112290002
],
[
2.367099,
0,
2.3327853112290002
],
[
-1.4494301068074502e-16,
2.367099,
5.355341688771
],
[
2.367099,
0,
5.355341688771
],
[
0,
0,
3.8440635
]
] |
[
[
4.734198,
0,
2.8988602136149005e-16
],
[
-2.8988602136149005e-16,
4.734198,
2.8988602136149005e-16
],
[
0,
0,
7.688127
]
] |
[
60,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.441136
| 0
| 0
| 123
| 123
|
[
"In",
"Nd",
"Rh"
] |
mp-1189258
|
mp-1189258
|
Y6PtI10
|
# generated using pymatgen
data_Y6PtI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72362700
_cell_length_b 9.73114247
_cell_length_c 9.76245319
_cell_angle_alpha 107.42361643
_cell_angle_beta 97.01771731
_cell_angle_gamma 104.89315892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6PtI10
_chemical_formula_sum 'Y6 Pt1 I10'
_cell_volume 660.59260100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88557000 0.96069200 0.24356400 1
Y Y1 1 0.11443000 0.03930800 0.75643600 1
Y Y2 1 0.35187200 0.12764000 0.16703300 1
Y Y3 1 0.64812800 0.87236000 0.83296700 1
Y Y4 1 0.97271700 0.28883600 0.08757700 1
Y Y5 1 0.02728300 0.71116400 0.91242300 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
I I7 1 0.35881800 0.45627100 0.27406500 1
I I8 1 0.64118200 0.54372900 0.72593500 1
I I9 1 0.91375700 0.62755200 0.18041500 1
I I10 1 0.08624300 0.37244800 0.81958500 1
I I11 1 0.45279000 0.81682700 0.09242000 1
I I12 1 0.54721000 0.18317300 0.90758000 1
I I13 1 0.26233400 0.08870300 0.46476500 1
I I14 1 0.73766600 0.91129700 0.53523500 1
I I15 1 0.78357900 0.26181800 0.35059000 1
I I16 1 0.21642100 0.73818200 0.64941000 1
|
# generated using pymatgen
data_Y6PtI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72362700
_cell_length_b 9.73114247
_cell_length_c 9.76245319
_cell_angle_alpha 107.42361643
_cell_angle_beta 97.01771731
_cell_angle_gamma 104.89315892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6PtI10
_chemical_formula_sum 'Y6 Pt1 I10'
_cell_volume 660.59260079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88557000 0.96069200 0.24356400 1.0
Y Y1 1 0.11443000 0.03930800 0.75643600 1.0
Y Y2 1 0.35187200 0.12764000 0.16703300 1.0
Y Y3 1 0.64812800 0.87236000 0.83296700 1.0
Y Y4 1 0.97271700 0.28883600 0.08757700 1.0
Y Y5 1 0.02728300 0.71116400 0.91242300 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
I I7 1 0.35881800 0.45627100 0.27406500 1.0
I I8 1 0.64118200 0.54372900 0.72593500 1.0
I I9 1 0.91375700 0.62755200 0.18041500 1.0
I I10 1 0.08624300 0.37244800 0.81958500 1.0
I I11 1 0.45279000 0.81682700 0.09242000 1.0
I I12 1 0.54721000 0.18317300 0.90758000 1.0
I I13 1 0.26233400 0.08870300 0.46476500 1.0
I I14 1 0.73766600 0.91129700 0.53523500 1.0
I I15 1 0.78357900 0.26181800 0.35059000 1.0
I I16 1 0.21642100 0.73818200 0.64941000 1.0
|
[
[
4.023084820732483,
8.48014782967643,
-1.2571792632023568
],
[
0.7640398829166906,
0.34697660737147923,
7.162152818806139
],
[
2.329938375060958,
1.126694163144795,
0.9266879964040814
],
[
2.457186328588216,
7.700430273903113,
4.9782855591997
],
[
6.625164864114802,
2.5495913138991697,
-0.904552721311456
],
[
-1.8380401604656276,
6.277533123148739,
6.809526276915237
],
[
0,
0,
0
],
[
1.4371743963210661,
4.027560894016286,
1.0074515669197457
],
[
3.349950307328108,
4.799563543031622,
4.897521988684036
],
[
5.198149903314002,
5.539479594718289,
-0.9295516540300108
],
[
-0.4110251996648283,
3.2876448423296196,
6.834525209633793
],
[
1.1196306812809462,
7.210233572540532,
-1.9051263189489638
],
[
3.6674940223682273,
1.6168908645073765,
7.810099874552747
],
[
1.7556467346446294,
0.7829924189394607,
4.031230716315888
],
[
3.031477969004545,
8.044132018108447,
1.8737428392878934
],
[
5.2530525356972655,
2.311100065859009,
1.9203043045320827
],
[
-0.46592783204809146,
6.516024371188899,
3.9846692510717
]
] |
[
[
7.665764823429206,
0,
-0.943643845422844
],
[
-2.878640119780032,
8.827124437047909,
-2.9138357889733744
],
[
0,
0,
9.76245319
]
] |
[
39,
39,
39,
39,
39,
39,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.5415
| 0.7681
| 0
| 2
| 2
|
[
"I",
"Pt",
"Y"
] |
mp-8868
|
mp-8868
|
Ba3NaN
|
# generated using pymatgen
data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52041985
_cell_length_b 8.52041985
_cell_length_c 7.00402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35240993
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85614500 0.71228900 0.25000000 1
Ba Ba1 1 0.71228900 0.85614500 0.75000000 1
Ba Ba2 1 0.85614500 0.14385500 0.25000000 1
Ba Ba3 1 0.14385500 0.85614500 0.75000000 1
Ba Ba4 1 0.14385500 0.28771100 0.75000000 1
Ba Ba5 1 0.28771100 0.14385500 0.25000000 1
Na Na6 1 0.66666700 0.33333300 0.75000000 1
Na Na7 1 0.33333300 0.66666700 0.25000000 1
N N8 1 0.00000000 0.00000000 0.50000000 1
N N9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52041985
_cell_length_b 8.52041985
_cell_length_c 7.00402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35240462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85614450 0.71228900 0.25000000 1.0
Ba Ba1 1 0.71228900 0.85614450 0.75000000 1.0
Ba Ba2 1 0.85614450 0.14385550 0.25000000 1.0
Ba Ba3 1 0.14385550 0.85614450 0.75000000 1.0
Ba Ba4 1 0.14385550 0.28771100 0.75000000 1.0
Ba Ba5 1 0.28771100 0.14385550 0.25000000 1.0
Na Na6 1 0.66666667 0.33333333 0.75000000 1.0
Na Na7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.00000000 0.00000000 0.50000000 1.0
N N9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
5.2530195,
1.0614916777001164,
6.681853811992021
],
[
1.7510065,
2.12299073430036,
0.000004217598771093608
],
[
5.2530195,
1.0614916777001164,
1.8385574749771214
],
[
1.7510065000000015,
6.317408448816973,
2.4216523019188654
],
[
1.7510065000000024,
6.317408448816973,
-2.421644035096035
],
[
5.2530195000000015,
5.255909392216731,
4.260205559297216
],
[
1.7510065,
2.459633375505697,
4.260209875631995
],
[
5.2530195000000015,
4.919266751011393,
-9.873600823901171e-8
],
[
3.502013,
0,
2.1443645055112097e-16
],
[
0,
0,
0
]
] |
[
[
7.004026,
0,
4.2887290110224194e-16
],
[
2.825062605689144e-15,
7.37890012651709,
-4.260210073104013
],
[
0,
0,
8.52041985
]
] |
[
56,
56,
56,
56,
56,
56,
11,
11,
7,
7
] |
[
1,
1,
1
] | -0.336168
| 0
| 0
| 194
| 194
|
[
"Ba",
"Na",
"N"
] |
mp-1223301
|
mp-1223301
|
La2Al3Cu7
|
# generated using pymatgen
data_La2Al3Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19294100
_cell_length_b 5.26538100
_cell_length_c 9.07530411
_cell_angle_alpha 89.40880527
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3Cu7
_chemical_formula_sum 'La2 Al3 Cu7'
_cell_volume 200.34874241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.25032700 0.74917000 1
La La1 1 0.00000000 0.74967300 0.25083000 1
Al Al2 1 0.50000000 0.74494200 0.74458100 1
Al Al3 1 0.50000000 0.25505800 0.25541900 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.25129900 0.08305800 1
Cu Cu6 1 0.00000000 0.75016100 0.58266000 1
Cu Cu7 1 0.00000000 0.74870100 0.91694200 1
Cu Cu8 1 0.00000000 0.24983900 0.41734000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.00000000 1
Cu Cu11 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_La2Al3Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26538100
_cell_length_b 4.19294100
_cell_length_c 9.07530411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.59119473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3Cu7
_chemical_formula_sum 'La2 Al3 Cu7'
_cell_volume 200.34874248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25032700 0.00000000 0.25083000 1.0
La La1 1 0.74967300 0.00000000 0.74917000 1.0
Al Al2 1 0.74494200 0.50000000 0.25541900 1.0
Al Al3 1 0.25505800 0.50000000 0.74458100 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.25129900 0.00000000 0.91694200 1.0
Cu Cu6 1 0.75016100 0.00000000 0.41734000 1.0
Cu Cu7 1 0.74870100 0.00000000 0.08305800 1.0
Cu Cu8 1 0.24983900 0.00000000 0.58266000 1.0
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
4.192941,
3.9471038425392035,
6.758216754548361
],
[
4.192941,
1.317996864754781,
2.262758567379588
],
[
2.0964705,
1.3429060562009891,
6.743442017499829
],
[
2.0964704999999997,
3.9221946510929953,
2.2775333044281205
],
[
2.0964705,
0,
9.07530411
],
[
-2.413770369411936e-16,
3.941986164651714,
0.7131005908100477
],
[
4.192941,
1.315427495609622,
5.274243242649466
],
[
-8.101739947760853e-17,
1.3231145426422712,
8.3078747311179
],
[
4.192941,
3.9496732116843627,
3.7467320792784826
],
[
2.0964705,
2.6325503536469923,
4.510487660963975
],
[
2.0964705,
2.6325503536469923,
9.048139715963973
],
[
2.0964705,
0,
4.537652055
]
] |
[
[
4.192941,
0,
2.5674358873318514e-16
],
[
-3.2239443641880217e-16,
5.265100707293985,
-0.05432878807205052
],
[
0,
0,
9.07530411
]
] |
[
57,
57,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.332891
| 0
| 0
| 10
| 10
|
[
"Al",
"Cu",
"La"
] |
mp-567504
|
mp-567504
|
CrCl3
|
# generated using pymatgen
data_CrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59848536
_cell_length_b 7.59848536
_cell_length_c 7.59848572
_cell_angle_alpha 46.88552055
_cell_angle_beta 46.88552055
_cell_angle_gamma 46.88552051
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCl3
_chemical_formula_sum 'Cr2 Cl6'
_cell_volume 213.65032246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66668300 0.66668300 0.66668300 1
Cr Cr1 1 0.33331700 0.33331700 0.33331700 1
Cl Cl2 1 0.93423900 0.57735100 0.29107700 1
Cl Cl3 1 0.42264900 0.70892300 0.06576100 1
Cl Cl4 1 0.57735100 0.29107700 0.93423900 1
Cl Cl5 1 0.70892300 0.06576100 0.42264900 1
Cl Cl6 1 0.06576100 0.42264900 0.70892300 1
Cl Cl7 1 0.29107700 0.93423900 0.57735100 1
|
# generated using pymatgen
data_CrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04585207
_cell_length_b 6.04585207
_cell_length_c 20.24786042
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCl3
_chemical_formula_sum 'Cr6 Cl18'
_cell_volume 640.95096187
_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
Cr Cr0 1 0.33333333 0.66666667 0.00000000 1.0
Cr Cr1 1 0.66666667 0.33333333 1.00000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.33333333 1.0
Cr Cr3 1 0.33333333 0.66666667 0.33333333 1.0
Cr Cr4 1 0.66666667 0.33333333 0.66666667 1.0
Cr Cr5 1 0.00000000 0.00000000 0.66666667 1.0
Cl Cl6 1 0.64314533 0.00001667 0.06577767 1.0
Cl Cl7 1 0.66668333 0.69020467 0.26755567 1.0
Cl Cl8 1 0.99998333 0.64312867 0.06577767 1.0
Cl Cl9 1 0.30979533 0.97647867 0.26755567 1.0
Cl Cl10 1 0.02352133 0.33331667 0.26755567 1.0
Cl Cl11 1 0.35687133 0.35685467 0.06577767 1.0
Cl Cl12 1 0.30981200 0.33335000 0.39911100 1.0
Cl Cl13 1 0.33335000 0.02353800 0.60088900 1.0
Cl Cl14 1 0.66665000 0.97646200 0.39911100 1.0
Cl Cl15 1 0.97646200 0.30981200 0.60088900 1.0
Cl Cl16 1 0.69018800 0.66665000 0.60088900 1.0
Cl Cl17 1 0.02353800 0.69018800 0.39911100 1.0
Cl Cl18 1 0.97647867 0.66668333 0.73244433 1.0
Cl Cl19 1 0.00001667 0.35687133 0.93422233 1.0
Cl Cl20 1 0.33331667 0.30979533 0.73244433 1.0
Cl Cl21 1 0.64312867 0.64314533 0.93422233 1.0
Cl Cl22 1 0.35685467 0.99998333 0.93422233 1.0
Cl Cl23 1 0.69020467 0.02352133 0.73244433 1.0
|
[
[
5.199158088227704,
3.3794151717971195,
3.206984039643629
],
[
2.599579044113852,
1.6897075858985597,
1.6034920198218146
],
[
5.306292618215239,
4.735772176026856,
5.135165735948443
],
[
4.884037407540801,
2.142459664417322,
8.820753745195953
],
[
2.9146997248007542,
2.9266630932783584,
3.5882080342694875
],
[
1.9612034052107936,
3.5936177127538946,
7.962353155240702
],
[
2.492444514126317,
0.3333505816688254,
7.273796043517
],
[
5.837533727130762,
1.4755050449417852,
4.446608624224739
]
] |
[
[
5.5468151396696,
0,
2.4052380297327196
],
[
2.251921992671956,
5.0691227576956805,
2.4052380297327196
],
[
0,
0,
7.59848572
]
] |
[
24,
24,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.594189
| 0.1767
| 0
| 148
| 148
|
[
"Cr",
"Cl"
] |
mp-1216067
|
mp-1216067
|
YBO3
|
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56267462
_cell_length_b 3.59897658
_cell_length_c 8.29874700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 66.77864571
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBO3
_chemical_formula_sum 'Y2 B2 O6'
_cell_volume 125.23366720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.43739800 0.27823300 0.75000000 1
B B3 1 0.56260200 0.72176700 0.25000000 1
O O4 1 0.27476800 0.35955400 0.60347800 1
O O5 1 0.72523200 0.64044600 0.39652200 1
O O6 1 0.72523200 0.64044600 0.10347800 1
O O7 1 0.27476800 0.35955400 0.89652200 1
O O8 1 0.23614200 0.88268400 0.25000000 1
O O9 1 0.76385800 0.11731600 0.75000000 1
|
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59897658
_cell_length_b 8.38609063
_cell_length_c 8.29874700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBO3
_chemical_formula_sum 'Y4 B4 O12'
_cell_volume 250.46733620
_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 0.00000000 0.50000000 1.0
Y Y2 1 0.50000000 0.50000000 0.00000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.00000000 0.28130100 0.25000000 1.0
B B5 1 0.50000000 0.21869900 0.75000000 1.0
B B6 1 0.50000000 0.78130100 0.25000000 1.0
B B7 1 0.00000000 0.71869900 0.75000000 1.0
O O8 1 0.00000000 0.36261600 0.10347800 1.0
O O9 1 0.50000000 0.13738400 0.89652200 1.0
O O10 1 0.50000000 0.13738400 0.60347800 1.0
O O11 1 0.00000000 0.36261600 0.39652200 1.0
O O12 1 0.50000000 0.38192900 0.75000000 1.0
O O13 1 0.00000000 0.11807100 0.25000000 1.0
O O14 1 0.50000000 0.86261600 0.10347800 1.0
O O15 1 0.00000000 0.63738400 0.89652200 1.0
O O16 1 0.00000000 0.63738400 0.60347800 1.0
O O17 1 0.50000000 0.86261600 0.39652200 1.0
O O18 1 0.00000000 0.88192900 0.75000000 1.0
O O19 1 0.50000000 0.61807100 0.25000000 1.0
|
[
[
0,
0,
4.1493735
],
[
0,
0,
0
],
[
-0.01076224202380912,
2.3590156645660807,
6.224060250000001
],
[
1.810747185294915,
1.8340296224504615,
2.0746867500000006
],
[
-0.01065987744284943,
3.0409306195935812,
5.008111242066001
],
[
1.810644820713955,
1.1521146674229614,
3.2906357579340004
],
[
1.810644820713955,
1.1521146674229614,
0.8587377420660003
],
[
-0.01065987744284943,
3.0409306195935812,
7.440009257934001
],
[
1.8025848898922603,
3.2028911868498824,
2.0746867500000006
],
[
-0.0025999466211543785,
0.9901541001666603,
6.224060250000001
]
] |
[
[
3.5989765799999995,
0,
2.203737574451644e-16
],
[
-1.7989916367288936,
4.193045287016543,
2.793832434466933e-16
],
[
0,
0,
8.298747
]
] |
[
39,
39,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.481041
| 4.2311
| 0.049743
| 63
| 63
|
[
"B",
"O",
"Y"
] |
mp-1224993
|
mp-1224993
|
FeCoPt2
|
# generated using pymatgen
data_FeCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67051900
_cell_length_b 2.67051900
_cell_length_c 7.32039500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoPt2
_chemical_formula_sum 'Fe1 Co1 Pt2'
_cell_volume 52.20665407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.50000000 0.74928900 1
Pt Pt3 1 0.50000000 0.50000000 0.25071100 1
|
# generated using pymatgen
data_FeCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67051900
_cell_length_b 2.67051900
_cell_length_c 7.32039500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoPt2
_chemical_formula_sum 'Fe1 Co1 Pt2'
_cell_volume 52.20665407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.74928900 1.0
Pt Pt3 1 0.50000000 0.50000000 0.25071100 1.0
|
[
[
0,
0,
3.6601975
],
[
0,
0,
0
],
[
1.3352595,
1.3352595,
5.485091449155
],
[
1.3352595,
1.3352595,
1.8353035508450004
]
] |
[
[
2.670519,
0,
1.6352212727060953e-16
],
[
-1.6352212727060953e-16,
2.670519,
1.6352212727060953e-16
],
[
0,
0,
7.320395
]
] |
[
26,
27,
78,
78
] |
[
1,
1,
1
] | -0.118004
| 0
| 0.04886
| 123
| 123
|
[
"Co",
"Fe",
"Pt"
] |
mp-568113
|
mp-568113
|
Ba(AsRh)2
|
# generated using pymatgen
data_Ba(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14507315
_cell_length_b 7.14507315
_cell_length_c 7.14507315
_cell_angle_alpha 146.66499383
_cell_angle_beta 146.66499383
_cell_angle_gamma 47.86007092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AsRh)2
_chemical_formula_sum 'Ba1 As2 Rh2'
_cell_volume 109.71256160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.35625300 0.35625300 0.00000000 1
As As2 1 0.64374700 0.64374700 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ba(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09866000
_cell_length_b 4.09866000
_cell_length_c 13.06178601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AsRh)2
_chemical_formula_sum 'Ba2 As4 Rh4'
_cell_volume 219.42512348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.64374700 1.0
As As3 1 0.50000000 0.50000000 0.85625300 1.0
As As4 1 0.50000000 0.50000000 0.14374700 1.0
As As5 1 0.00000000 0.00000000 0.35625300 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2734249242515132,
1.393180722704604,
4.253309477584662
],
[
2.301071077891663,
2.517469075906506,
0.5406311563965595
],
[
2.856852068130676,
0.9776624496527775,
2.3969703168776917
],
[
0.7176439340125014,
2.9329873489583327,
2.396970317103528
]
] |
[
[
3.9264561351897633,
0,
-1.1755662582352262
],
[
-0.3519601330465859,
3.910649798611109,
-1.175566257783554
],
[
0,
0,
7.14507315
]
] |
[
56,
33,
33,
45,
45
] |
[
1,
1,
1
] | -0.815924
| 0
| 0
| 139
| 139
|
[
"Ba",
"As",
"Rh"
] |
mp-7381
|
mp-7381
|
TbMg3
|
# generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18181991
_cell_length_b 5.18181991
_cell_length_c 5.18181991
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMg3
_chemical_formula_sum 'Tb1 Mg3'
_cell_volume 98.38569305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32819999
_cell_length_b 7.32819999
_cell_length_c 7.32819999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMg3
_chemical_formula_sum 'Tb4 Mg12'
_cell_volume 393.54277130
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg10 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg14 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.495862559965331,
1.0577345598745538,
2.590909955
],
[
2.9917251199306616,
2.1154691197491085,
5.181819909999999
],
[
4.487587679895993,
3.1732036796236627,
7.7727298650000005
]
] |
[
[
4.487587679895993,
0,
2.5909099550000003
],
[
1.4958625599653312,
4.230938239498217,
2.5909099550000003
],
[
0,
0,
5.18181991
]
] |
[
65,
12,
12,
12
] |
[
1,
1,
1
] | -0.079513
| 0
| 0
| 225
| 225
|
[
"Tb",
"Mg"
] |
mp-1337
|
mp-1337
|
MoAs2
|
# generated using pymatgen
data_MoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87215288
_cell_length_b 4.87215288
_cell_length_c 7.78148221
_cell_angle_alpha 62.73023836
_cell_angle_beta 62.73023836
_cell_angle_gamma 39.97999166
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoAs2
_chemical_formula_sum 'Mo2 As4'
_cell_volume 103.62179418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65335300 0.65335300 0.29852700 1
Mo Mo1 1 0.34664700 0.34664700 0.70147300 1
As As2 1 0.35368700 0.35368700 0.03245900 1
As As3 1 0.64631300 0.64631300 0.96754100 1
As As4 1 0.09753400 0.09753400 0.60629200 1
As As5 1 0.90246600 0.90246600 0.39370800 1
|
# generated using pymatgen
data_MoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15723399
_cell_length_b 3.33115000
_cell_length_c 7.78148221
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.17997509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoAs2
_chemical_formula_sum 'Mo4 As8'
_cell_volume 207.24358810
_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
Mo Mo0 1 0.84664700 0.50000000 0.29852700 1.0
Mo Mo1 1 0.15335300 0.50000000 0.70147300 1.0
Mo Mo2 1 0.34664700 0.00000000 0.29852700 1.0
Mo Mo3 1 0.65335300 0.00000000 0.70147300 1.0
As As4 1 0.64631300 0.00000000 0.03245900 1.0
As As5 1 0.35368700 0.00000000 0.96754100 1.0
As As6 1 0.90246600 0.00000000 0.60629200 1.0
As As7 1 0.09753400 0.00000000 0.39370800 1.0
As As8 1 0.14631300 0.50000000 0.03245900 1.0
As As9 1 0.85368700 0.50000000 0.96754100 1.0
As As10 1 0.40246600 0.50000000 0.60629200 1.0
As As11 1 0.59753400 0.50000000 0.39370800 1.0
|
[
[
2.704380472936066,
1.7955494797362694,
2.973403491005461
],
[
2.026139803666682,
2.7528283728610057,
5.758370254381883
],
[
1.5334076622692014,
1.1833378207766756,
0.7425934508106049
],
[
3.197112614333547,
3.3650400318205986,
7.989180294576739
],
[
0.6124356667156793,
0.9034897766399227,
4.5242546130348655
],
[
4.1180846098870685,
3.6448880759573528,
4.207519132352479
]
] |
[
[
3.2365525392033163,
0,
0.7882182255034968
],
[
1.4939677373994316,
4.548377852597274,
0.9045402123203383
],
[
0,
0,
7.039015307563509
]
] |
[
42,
42,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.252461
| 0
| 0
| 12
| 12
|
[
"As",
"Mo"
] |
mp-865038
|
mp-865038
|
HfTaTc2
|
# generated using pymatgen
data_HfTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56040033
_cell_length_b 4.56040033
_cell_length_c 4.56040033
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaTc2
_chemical_formula_sum 'Hf1 Ta1 Tc2'
_cell_volume 67.06468795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HfTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44938000
_cell_length_b 6.44938000
_cell_length_c 6.44938000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaTc2
_chemical_formula_sum 'Hf4 Ta4 Tc8'
_cell_volume 268.25875136
_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 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.6329483581379587,
1.8617756385533364,
4.560400329999999
],
[
3.9494225372069383,
2.792663457830005,
6.8406004949999994
],
[
1.3164741790689791,
0.9308878192766676,
2.2802001649999992
]
] |
[
[
3.949422537206938,
0,
2.2802001649999997
],
[
1.3164741790689802,
3.7235512771066737,
2.2802001649999997
],
[
0,
0,
4.56040033
]
] |
[
72,
73,
43,
43
] |
[
1,
1,
1
] | -0.516775
| 0
| 0
| 225
| 225
|
[
"Hf",
"Ta",
"Tc"
] |
mp-1186332
|
mp-1186332
|
NdTm3
|
# generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19946201
_cell_length_b 7.19946201
_cell_length_c 5.67940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000011
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTm3
_chemical_formula_sum 'Nd2 Tm6'
_cell_volume 254.93731456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666700 0.33333300 0.25000000 1
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1
Tm Tm2 1 0.83559000 0.16441000 0.75000000 1
Tm Tm3 1 0.32881900 0.16441000 0.75000000 1
Tm Tm4 1 0.83559000 0.67118100 0.75000000 1
Tm Tm5 1 0.16441000 0.83559000 0.25000000 1
Tm Tm6 1 0.67118100 0.83559000 0.25000000 1
Tm Tm7 1 0.16441000 0.32881900 0.25000000 1
|
# generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19946201
_cell_length_b 7.19946201
_cell_length_c 5.67940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTm3
_chemical_formula_sum 'Nd2 Tm6'
_cell_volume 254.93731468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.66666667 0.33333333 0.25000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.75000000 1.0
Tm Tm2 1 0.83559000 0.16441000 0.75000000 1.0
Tm Tm3 1 0.32882000 0.16441000 0.75000000 1.0
Tm Tm4 1 0.83559000 0.67118000 0.75000000 1.0
Tm Tm5 1 0.16441000 0.83559000 0.25000000 1.0
Tm Tm6 1 0.67118000 0.83559000 0.25000000 1.0
Tm Tm7 1 0.16441000 0.32882000 0.25000000 1.0
|
[
[
4.2595522500000005,
2.07830566244333,
3.599731008990061
],
[
1.4198507500000015,
4.156611324886659,
7.980120978818172e-9
],
[
1.4198507500000004,
1.025082701886923,
1.775495325564168
],
[
1.4198507500000022,
4.1847578184731296,
3.599734612765163
],
[
1.4198507500000004,
1.025082701886923,
5.423973887833878
],
[
4.259552250000001,
5.209834285443065,
1.824235691406015
],
[
4.2595522500000005,
2.0501591688568586,
-0.000003595794981446544
],
[
4.259552250000001,
5.2098342854430655,
-1.8242428708636969
]
] |
[
[
5.679403,
0,
3.4776313525089374e-16
],
[
2.387080801809951e-15,
6.234916987329989,
-3.5997309930298194
],
[
0,
0,
7.19946201
]
] |
[
60,
60,
69,
69,
69,
69,
69,
69
] |
[
1,
1,
1
] | 0.015141
| 0
| 0.015141
| 194
| 194
|
[
"Nd",
"Tm"
] |
mp-1222709
|
mp-1222709
|
Li3(CuO2)2
|
# generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24646443
_cell_length_b 5.24646443
_cell_length_c 7.32877716
_cell_angle_alpha 65.05956814
_cell_angle_beta 65.05956814
_cell_angle_gamma 30.92036753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO2)2
_chemical_formula_sum 'Li3 Cu2 O4'
_cell_volume 93.20985253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35239800 0.35239800 0.87923900 1
Li Li1 1 0.63366800 0.63366800 0.13910600 1
Li Li2 1 0.96404800 0.96404800 0.53391500 1
Cu Cu3 1 0.84292200 0.84292200 0.26492300 1
Cu Cu4 1 0.14627000 0.14627000 0.73795200 1
O O5 1 0.43292100 0.43292100 0.34747600 1
O O6 1 0.54921900 0.54921900 0.66852700 1
O O7 1 0.26105500 0.26105500 0.17069300 1
O O8 1 0.73849700 0.73849700 0.81916900 1
|
# generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11325200
_cell_length_b 2.79708600
_cell_length_c 7.32877716
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.94489703
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO2)2
_chemical_formula_sum 'Li6 Cu4 O8'
_cell_volume 186.41970496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14760200 0.50000000 0.87923900 1.0
Li Li1 1 0.86633200 0.50000000 0.13910600 1.0
Li Li2 1 0.03595200 0.00000000 0.53391500 1.0
Li Li3 1 0.64760200 0.00000000 0.87923900 1.0
Li Li4 1 0.36633200 0.00000000 0.13910600 1.0
Li Li5 1 0.53595200 0.50000000 0.53391500 1.0
Cu Cu6 1 0.65707800 0.50000000 0.26492300 1.0
Cu Cu7 1 0.35373000 0.50000000 0.73795200 1.0
Cu Cu8 1 0.15707800 0.00000000 0.26492300 1.0
Cu Cu9 1 0.85373000 0.00000000 0.73795200 1.0
O O10 1 0.06707900 0.50000000 0.34747600 1.0
O O11 1 0.95078100 0.50000000 0.66852700 1.0
O O12 1 0.73894500 0.00000000 0.17069300 1.0
O O13 1 0.26150300 0.00000000 0.81916900 1.0
O O14 1 0.56707900 0.00000000 0.34747600 1.0
O O15 1 0.45078100 0.00000000 0.66852700 1.0
O O16 1 0.23894500 0.50000000 0.17069300 1.0
O O17 1 0.76150300 0.50000000 0.81916900 1.0
|
[
[
1.421890914126057,
2.025079560062715,
7.013508829667958
],
[
2.3874545671013525,
2.8896714231045997,
2.2877039509493318
],
[
3.2319129267797666,
2.6191398974398803,
5.140999710201734
],
[
2.363991946368978,
0.2396854109854622,
2.4025381901866063
],
[
1.4640288719487076,
4.719942384857577,
6.8072709850225985
],
[
2.0490968589565717,
3.8298742405472974,
3.9437444439561347
],
[
1.760668467261759,
1.1345051032640123,
5.355413469019559
],
[
1.0522912001120945,
1.495554591402127,
1.8360894381021085
],
[
2.7956692448593636,
3.4265525280152436,
7.27612825815088
]
] |
[
[
2.740469615396862,
0,
0.5599253292547851
],
[
1.096618471745059,
4.868389311751504,
1.6191363290058285
],
[
0,
0,
6.986369144674339
]
] |
[
3,
3,
3,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.584709
| 0
| 0.010327
| 8
| 8
|
[
"Cu",
"Li",
"O"
] |
mp-1217977
|
mp-1217977
|
SrNdVO4
|
# generated using pymatgen
data_SrNdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89279380
_cell_length_b 6.89279380
_cell_length_c 6.89279380
_cell_angle_alpha 147.04227342
_cell_angle_beta 147.04227342
_cell_angle_gamma 47.30119358
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdVO4
_chemical_formula_sum 'Sr1 Nd1 V1 O4'
_cell_volume 96.54874778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64614800 0.64614800 0.00000000 1
Nd Nd1 1 0.35794600 0.35794600 0.00000000 1
V V2 1 0.00278100 0.00278100 0.00000000 1
O O3 1 0.99152300 0.49152300 0.50000000 1
O O4 1 0.49152300 0.99152300 0.50000000 1
O O5 1 0.83434500 0.83434500 0.00000000 1
O O6 1 0.17573400 0.17573400 0.00000000 1
|
# generated using pymatgen
data_SrNdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91044200
_cell_length_b 3.91044200
_cell_length_c 12.62771999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdVO4
_chemical_formula_sum 'Sr2 Nd2 V2 O8'
_cell_volume 193.09749531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.14614800 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64614800 1.0
Nd Nd2 1 0.00000000 0.00000000 0.35794600 1.0
Nd Nd3 1 0.50000000 0.50000000 0.85794600 1.0
V V4 1 0.00000000 0.00000000 0.00278100 1.0
V V5 1 0.50000000 0.50000000 0.50278100 1.0
O O6 1 0.50000000 0.00000000 0.49152300 1.0
O O7 1 0.00000000 0.50000000 0.49152300 1.0
O O8 1 0.50000000 0.50000000 0.33434500 1.0
O O9 1 0.00000000 0.00000000 0.17573400 1.0
O O10 1 0.00000000 0.50000000 0.99152300 1.0
O O11 1 0.50000000 0.00000000 0.99152300 1.0
O O12 1 0.00000000 0.00000000 0.83434500 1.0
O O13 1 0.50000000 0.50000000 0.67573400 1.0
|
[
[
2.2109187627873403,
2.4136435006047416,
0.581266695398589
],
[
1.2247805881387508,
1.3370838205294526,
4.140398264926834
],
[
0.009515722526900331,
0.010388243212362782,
0.032168113555568506
],
[
3.556749010329303,
1.8360519483891378,
5.130876048102343
],
[
1.5177760636115207,
3.7037691746319963,
5.130876047665959
],
[
2.8548707341627675,
3.116641058259196,
2.7581607863073745
],
[
0.6013074370882067,
0.6564428380731251,
2.0327332857153095
]
] |
[
[
3.7498184208098944,
0,
-1.1092422793247616
],
[
-0.3281274726256689,
3.735434452485718,
-1.109242280197531
],
[
0,
0,
6.8927938
]
] |
[
38,
60,
23,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.162867
| 0
| 0.017051
| 107
| 107
|
[
"Nd",
"O",
"Sr",
"V"
] |
mp-19983
|
mp-19983
|
TiCuSn
|
# generated using pymatgen
data_TiCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41776636
_cell_length_b 4.41776636
_cell_length_c 6.03812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000540
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuSn
_chemical_formula_sum 'Ti2 Cu2 Sn2'
_cell_volume 102.05583389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997000 1
Ti Ti1 1 0.00000000 0.00000000 0.49997000 1
Cu Cu2 1 0.33333300 0.66666700 0.77702600 1
Cu Cu3 1 0.66666700 0.33333300 0.27702600 1
Sn Sn4 1 0.33333300 0.66666700 0.24500400 1
Sn Sn5 1 0.66666700 0.33333300 0.74500400 1
|
# generated using pymatgen
data_TiCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41776636
_cell_length_b 4.41776636
_cell_length_c 6.03812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuSn
_chemical_formula_sum 'Ti2 Cu2 Sn2'
_cell_volume 102.05583943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.49997000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.77702600 1.0
Cu Cu3 1 0.66666667 0.33333333 0.27702600 1.0
Sn Sn4 1 0.33333333 0.66666667 0.24500400 1.0
Sn Sn5 1 0.66666667 0.33333333 0.74500400 1.0
|
[
[
0,
0,
0.000181143599999846
],
[
0,
0,
3.0192411436
],
[
2.208882999708807,
1.2752993332784912,
1.346343768880001
],
[
-1.546044771529915e-17,
2.5505986665569824,
4.365403768880001
],
[
2.208882999708807,
1.2752993332784912,
4.558756447520001
],
[
-1.546044771529915e-17,
2.5505986665569824,
1.5396964475200006
]
] |
[
[
4.417765999417614,
0,
1.2514512555203597e-15
],
[
-2.208882999708807,
3.825897999835473,
2.705101716077427e-16
],
[
0,
0,
6.03812
]
] |
[
22,
22,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.22186
| 0
| 0.012991
| 186
| 186
|
[
"Ti",
"Cu",
"Sn"
] |
mp-10430
|
mp-10430
|
Nb5(NiP)4
|
# generated using pymatgen
data_Nb5(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28516529
_cell_length_b 7.28516529
_cell_length_c 7.28516529
_cell_angle_alpha 93.37229006
_cell_angle_beta 93.37229006
_cell_angle_gamma 151.92749873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5(NiP)4
_chemical_formula_sum 'Nb5 Ni4 P4'
_cell_volume 176.52044550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80527200 0.13090700 0.93617900 1
Nb Nb1 1 0.13090700 0.19472800 0.32563500 1
Nb Nb2 1 0.86909300 0.80527200 0.67436500 1
Nb Nb3 1 0.19472800 0.86909300 0.06382100 1
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.91488200 0.39020400 0.30508600 1
Ni Ni6 1 0.08511800 0.60979600 0.69491400 1
Ni Ni7 1 0.60979600 0.91488200 0.52467700 1
Ni Ni8 1 0.39020400 0.08511800 0.47532300 1
P P9 1 0.55555200 0.24026700 0.79581900 1
P P10 1 0.24026700 0.44444800 0.68471400 1
P P11 1 0.75973300 0.55555200 0.31528600 1
P P12 1 0.44444800 0.75973300 0.20418100 1
|
# generated using pymatgen
data_Nb5(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99516401
_cell_length_b 9.99516401
_cell_length_c 3.53382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5(NiP)4
_chemical_formula_sum 'Nb10 Ni8 P8'
_cell_volume 353.04089164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13090700 0.80527200 0.00000000 1.0
Nb Nb1 1 0.69472800 0.63090700 0.50000000 1.0
Nb Nb2 1 0.30527200 0.36909300 0.50000000 1.0
Nb Nb3 1 0.86909300 0.19472800 0.00000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.63090700 0.30527200 0.50000000 1.0
Nb Nb6 1 0.19472800 0.13090700 0.00000000 1.0
Nb Nb7 1 0.80527200 0.86909300 0.00000000 1.0
Nb Nb8 1 0.36909300 0.69472800 0.50000000 1.0
Nb Nb9 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.89020400 0.41488200 0.50000000 1.0
Ni Ni11 1 0.10979600 0.58511800 0.50000000 1.0
Ni Ni12 1 0.91488200 0.60979600 0.00000000 1.0
Ni Ni13 1 0.08511800 0.39020400 0.00000000 1.0
Ni Ni14 1 0.39020400 0.91488200 0.00000000 1.0
Ni Ni15 1 0.60979600 0.08511800 0.00000000 1.0
Ni Ni16 1 0.41488200 0.10979600 0.50000000 1.0
Ni Ni17 1 0.58511800 0.89020400 0.50000000 1.0
P P18 1 0.24026700 0.55555200 0.00000000 1.0
P P19 1 0.94444800 0.74026700 0.50000000 1.0
P P20 1 0.05555200 0.25973300 0.50000000 1.0
P P21 1 0.75973300 0.44444800 0.00000000 1.0
P P22 1 0.74026700 0.05555200 0.50000000 1.0
P P23 1 0.44444800 0.24026700 0.00000000 1.0
P P24 1 0.55555200 0.75973300 0.00000000 1.0
P P25 1 0.25973300 0.94444800 0.50000000 1.0
|
[
[
2.272346970226843,
6.616583868842561,
5.480947535358603
],
[
3.5377139219298375,
2.3014736371255364,
7.704647706696665
],
[
1.6047581078185356,
4.766174610530694,
0.866136274211468
],
[
2.8701250595215293,
0.45106437881366923,
3.08983644554953
],
[
1.714157342906651,
5.758321605245699e-16,
7.713704853550343
],
[
0.8147766968588314,
2.156240533284449,
4.026060236530934
],
[
4.327695332889541,
4.911407714371782,
4.544723744377199
],
[
2.2371244647216004,
3.7082324796355284,
5.621844765845184
],
[
2.9053475650267724,
3.359415768020702,
2.9489392150629508
],
[
2.8878665887734143,
5.624568760801534,
3.0188703694689747
],
[
3.778314761106842,
4.839317702245688,
6.742252148364076
],
[
1.3641572686415313,
2.2283305454105427,
1.8285318325440578
],
[
2.2546054409749585,
1.4430794868546974,
5.551913611439159
]
] |
[
[
3.4283146858133025,
0,
0.8570791271006871
],
[
1.7141573439350704,
7.06764824765623,
0.4285395638074467
],
[
0,
0,
7.28516529
]
] |
[
41,
41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.848944
| 0
| 0
| 87
| 87
|
[
"Nb",
"Ni",
"P"
] |
mp-1077558
|
mp-1077558
|
NdScSi
|
# generated using pymatgen
data_NdScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49796364
_cell_length_b 8.49796364
_cell_length_c 8.49796364
_cell_angle_alpha 150.77101854
_cell_angle_beta 150.77101854
_cell_angle_gamma 41.81079631
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScSi
_chemical_formula_sum 'Nd2 Sc2 Si2'
_cell_volume 145.98691634
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67692400 0.67692400 0.00000000 1
Nd Nd1 1 0.32307600 0.32307600 0.00000000 1
Sc Sc2 1 0.00000000 0.50000000 0.50000000 1
Sc Sc3 1 0.50000000 0.00000000 0.50000000 1
Si Si4 1 0.87862400 0.87862400 0.00000000 1
Si Si5 1 0.12137600 0.12137600 0.00000000 1
|
# generated using pymatgen
data_NdScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28831200
_cell_length_b 4.28831200
_cell_length_c 15.87710000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdScSi
_chemical_formula_sum 'Nd4 Sc4 Si4'
_cell_volume 291.97383279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.82307600 1.0
Nd Nd1 1 0.00000000 0.00000000 0.67692400 1.0
Nd Nd2 1 0.00000000 0.00000000 0.32307600 1.0
Nd Nd3 1 0.50000000 0.50000000 0.17692400 1.0
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.50000000 1.0
Si Si8 1 0.50000000 0.50000000 0.62137600 1.0
Si Si9 1 0.00000000 0.00000000 0.87862400 1.0
Si Si10 1 0.00000000 0.00000000 0.12137600 1.0
Si Si11 1 0.50000000 0.50000000 0.37862400 1.0
|
[
[
2.617958080832283,
2.8024403165751335,
1.5421217910847784
],
[
1.249474719352498,
1.337522687506763,
4.791838730393878
],
[
4.008499065777184,
2.0699815020409487,
-1.623002339008285
],
[
1.792650134499987,
4.139963004081897,
6.874961301226271
],
[
3.3980192766295527,
3.6374708544984524,
4.533720894455024
],
[
0.4694135235552279,
0.5024921495834443,
1.8002396270236336
]
] |
[
[
4.149565331369588,
0,
-1.0820015594952277
],
[
-0.28213253118480686,
4.139963004081897,
-1.0820015590261147
],
[
0,
0,
8.49796364
]
] |
[
60,
60,
21,
21,
14,
14
] |
[
1,
1,
1
] | -0.59315
| 0
| 0.012848
| 139
| 139
|
[
"Nd",
"Sc",
"Si"
] |
mp-21168
|
mp-21168
|
EuGa2
|
# generated using pymatgen
data_EuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33232877
_cell_length_b 4.33232877
_cell_length_c 4.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001183
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa2
_chemical_formula_sum 'Eu1 Ga2'
_cell_volume 72.95935901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.66666700 0.33333300 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_EuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33232877
_cell_length_b 4.33232877
_cell_length_c 4.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa2
_chemical_formula_sum 'Eu1 Ga2'
_cell_volume 72.95936755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
5.798203400618174e-16,
2.5012713306618704,
2.2442830000000002
],
[
2.166163997667296,
1.250635665330935,
2.2442830000000007
]
] |
[
[
4.332327995334592,
0,
1.2272486387468712e-15
],
[
-2.166163997667295,
3.751906995992805,
2.652786280517245e-16
],
[
0,
0,
4.488566
]
] |
[
63,
31,
31
] |
[
1,
1,
1
] | -0.524997
| 0
| 0.044538
| 191
| 191
|
[
"Eu",
"Ga"
] |
mp-754757
|
mp-754757
|
SbRhO4
|
# generated using pymatgen
data_SbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66728958
_cell_length_b 5.66728958
_cell_length_c 5.66728958
_cell_angle_alpha 108.22947541
_cell_angle_beta 108.22947541
_cell_angle_gamma 111.98431962
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbRhO4
_chemical_formula_sum 'Sb2 Rh2 O8'
_cell_volume 139.91819627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.25318200 0.75318200 0.50000000 1
Sb Sb1 1 0.00318200 0.00318200 0.00000000 1
Rh Rh2 1 0.74625600 0.24625600 0.50000000 1
Rh Rh3 1 0.49625600 0.49625600 0.00000000 1
O O4 1 0.94524100 0.75387400 0.19136700 1
O O5 1 0.43904900 0.24640700 0.19264100 1
O O6 1 0.49640700 0.80376600 0.30735900 1
O O7 1 0.00387400 0.31250700 0.30863300 1
O O8 1 0.49640700 0.18904900 0.69264100 1
O O9 1 0.00387400 0.69524100 0.69136700 1
O O10 1 0.05376600 0.24640700 0.80735900 1
O O11 1 0.56250700 0.75387400 0.80863300 1
|
# generated using pymatgen
data_SbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64392200
_cell_length_b 6.64392200
_cell_length_c 6.33950200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbRhO4
_chemical_formula_sum 'Sb4 Rh4 O16'
_cell_volume 279.83639262
_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
Sb Sb0 1 0.00000000 0.00000000 0.99681800 1.0
Sb Sb1 1 0.00000000 0.50000000 0.74681800 1.0
Sb Sb2 1 0.50000000 0.50000000 0.49681800 1.0
Sb Sb3 1 0.50000000 0.00000000 0.24681800 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00374400 1.0
Rh Rh5 1 0.00000000 0.50000000 0.25374400 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50374400 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75374400 1.0
O O8 1 0.00000000 0.69136700 0.99612600 1.0
O O9 1 0.00000000 0.69264150 0.50359250 1.0
O O10 1 0.30735850 0.50000000 0.25359250 1.0
O O11 1 0.80863300 0.00000000 0.24612600 1.0
O O12 1 0.19264150 0.00000000 0.75359250 1.0
O O13 1 0.19136700 0.00000000 0.24612600 1.0
O O14 1 0.50000000 0.80735850 0.00359250 1.0
O O15 1 0.50000000 0.80863300 0.49612600 1.0
O O16 1 0.50000000 0.19136700 0.49612600 1.0
O O17 1 0.50000000 0.19264150 0.00359250 1.0
O O18 1 0.80735850 0.00000000 0.75359250 1.0
O O19 1 0.30863300 0.50000000 0.74612600 1.0
O O20 1 0.69264150 0.50000000 0.25359250 1.0
O O21 1 0.69136700 0.50000000 0.74612600 1.0
O O22 1 0.00000000 0.30735850 0.50359250 1.0
O O23 1 0.00000000 0.30863300 0.99612600 1.0
|
[
[
3.324586501290916,
1.132042965635486,
1.072065447973753
],
[
2.5571234590677467,
4.5719550637264454,
-3.534441177372291
],
[
-0.7578586106912854,
3.4570841392846297,
1.0475077652331386
],
[
1.2922475314095683,
2.3104467732543097,
-1.786137024466078
],
[
-0.39871725508413186,
1.1288690734063145,
4.049329841591428
],
[
0.8962205138016097,
3.456386983766084,
2.245028465387853
],
[
0.4258549262687576,
3.71947146102808,
-0.5886142031152475
],
[
4.503322635276063,
1.3977922281361372,
-0.5571767829228079
],
[
2.1578654201180525,
0.9000369475423752,
2.6847062100210395
],
[
3.4249431110829924,
3.1532206507371305,
0.9333531253844597
],
[
2.9701403671766857,
3.456391570315548,
-1.9218060823828111
],
[
1.66148451748611,
1.1288690734063145,
-0.12742982964082428
]
] |
[
[
5.382855384079392,
0,
-1.772861834443691
],
[
-2.817569184324023,
4.58654946412128,
-1.7728618356468275
],
[
0,
0,
5.66728958
]
] |
[
51,
51,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.565137
| 0
| 0
| 109
| 109
|
[
"O",
"Rh",
"Sb"
] |
mp-21068
|
mp-21068
|
CaIn2
|
# generated using pymatgen
data_CaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96313476
_cell_length_b 4.96313476
_cell_length_c 7.78400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001009
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2
_chemical_formula_sum 'Ca2 In4'
_cell_volume 166.05265657
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1
In In2 1 0.33333300 0.66666700 0.95219600 1
In In3 1 0.66666700 0.33333300 0.45219600 1
In In4 1 0.33333300 0.66666700 0.54780400 1
In In5 1 0.66666700 0.33333300 0.04780400 1
|
# generated using pymatgen
data_CaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96313476
_cell_length_b 4.96313476
_cell_length_c 7.78400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2
_chemical_formula_sum 'Ca2 In4'
_cell_volume 166.05267368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1.0
In In2 1 0.33333333 0.66666667 0.95219600 1.0
In In3 1 0.66666667 0.33333333 0.45219600 1.0
In In4 1 0.33333333 0.66666667 0.54780400 1.0
In In5 1 0.66666667 0.33333333 0.04780400 1.0
|
[
[
0,
0,
1.9460012500000008
],
[
0,
0,
5.8380037499999995
],
[
2.4815670015354128,
1.43273366769073,
0.3721065750200007
],
[
-2.5768772312531896e-16,
2.865467335381461,
4.26410907502
],
[
2.4815670015354128,
1.43273366769073,
3.519895924980002
],
[
-2.5768772312531896e-16,
2.865467335381461,
7.41189842498
]
] |
[
[
4.9631340030708255,
0,
1.4059414374318545e-15
],
[
-2.481567001535414,
4.298201003072191,
3.0390435487854833e-16
],
[
0,
0,
7.784005
]
] |
[
20,
20,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.424758
| 0
| 0
| 194
| 194
|
[
"Ca",
"In"
] |
mp-1518061
|
mp-1518061
|
Sr2InSbO6
|
# generated using pymatgen
data_Sr2InSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82613665
_cell_length_b 5.82613665
_cell_length_c 5.82613665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2InSbO6
_chemical_formula_sum 'Sr2 In1 Sb1 O6'
_cell_volume 139.83857864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.00000000 -0.00000000 -0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74163540 0.25836460 0.25836460 1
O O5 1 0.25836460 0.74163540 0.74163540 1
O O6 1 0.74163540 0.25836460 0.74163540 1
O O7 1 0.25836460 0.74163540 0.25836460 1
O O8 1 0.74163540 0.74163540 0.25836460 1
O O9 1 0.25836460 0.25836460 0.74163540 1
|
# generated using pymatgen
data_Sr2InSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23940147
_cell_length_b 8.23940147
_cell_length_c 8.23940147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2InSbO6
_chemical_formula_sum 'Sr8 In4 Sb4 O24'
_cell_volume 559.35431593
_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 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25836460 0.00000000 1.0
O O17 1 0.00000000 0.74163540 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24163540 1.0
O O19 1 0.00000000 0.50000000 0.75836460 1.0
O O20 1 0.74163540 0.00000000 0.00000000 1.0
O O21 1 0.75836460 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75836460 0.50000000 1.0
O O23 1 0.00000000 0.24163540 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74163540 1.0
O O25 1 0.00000000 0.00000000 0.25836460 1.0
O O26 1 0.74163540 0.50000000 0.50000000 1.0
O O27 1 0.75836460 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25836460 0.50000000 1.0
O O29 1 0.50000000 0.74163540 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74163540 1.0
O O31 1 0.50000000 0.50000000 0.25836460 1.0
O O32 1 0.24163540 0.00000000 0.50000000 1.0
O O33 1 0.25836460 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75836460 0.00000000 1.0
O O35 1 0.50000000 0.24163540 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24163540 1.0
O O37 1 0.50000000 0.00000000 0.75836460 1.0
O O38 1 0.24163540 0.50000000 0.00000000 1.0
O O39 1 0.25836460 0.00000000 0.00000000 1.0
|
[
[
5.045582344819566,
3.5677654910570356,
8.739204975
],
[
1.6818607816065223,
1.189255163685679,
2.9130683250000007
],
[
0,
0,
0
],
[
3.363721563213044,
2.378510327371357,
5.82613665
],
[
2.550927357797435,
3.527974916088375,
4.4183357901225895
],
[
4.1765157686286525,
1.2290457386543396,
7.233937509877409
],
[
4.1765157686286525,
1.2290457386543403,
4.41833579012259
],
[
2.5509273577974345,
3.5279749160883744,
7.233937509877409
],
[
4.989309974044262,
3.527974916088375,
5.82613665
],
[
1.7381331523818258,
1.2290457386543403,
5.82613665
]
] |
[
[
5.045582344819566,
0,
2.9130683250000002
],
[
1.681860781606522,
4.757020654742714,
2.913068325
],
[
0,
0,
5.826136649999999
]
] |
[
38,
38,
49,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.529088
| 1.0652
| 0.054019
| 225
| 225
|
[
"In",
"O",
"Sb",
"Sr"
] |
mp-1211678
|
mp-1211678
|
KBeF3
|
# generated using pymatgen
data_KBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50941400
_cell_length_b 5.54781700
_cell_length_c 12.21406700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBeF3
_chemical_formula_sum 'K4 Be4 F12'
_cell_volume 305.56424434
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.28160000 0.31626100 0.35929200 1
K K1 1 0.21840000 0.68373900 0.85929200 1
K K2 1 0.71840000 0.81626100 0.14070800 1
K K3 1 0.78160000 0.18373900 0.64070800 1
Be Be4 1 0.15531300 0.30231500 0.06979800 1
Be Be5 1 0.34468700 0.69768500 0.56979800 1
Be Be6 1 0.84468700 0.80231500 0.43020200 1
Be Be7 1 0.65531300 0.19768500 0.93020200 1
F F8 1 0.23000500 0.12785800 0.16190800 1
F F9 1 0.26999500 0.87214200 0.66190800 1
F F10 1 0.76999500 0.62785800 0.33809200 1
F F11 1 0.73000500 0.37214200 0.83809200 1
F F12 1 0.22169400 0.56848700 0.08939500 1
F F13 1 0.27830600 0.43151300 0.58939500 1
F F14 1 0.77830600 0.06848700 0.41060500 1
F F15 1 0.72169400 0.93151300 0.91060500 1
F F16 1 0.80721000 0.28035600 0.04301000 1
F F17 1 0.69279000 0.71964400 0.54301000 1
F F18 1 0.19279000 0.78035600 0.45699000 1
F F19 1 0.30721000 0.21964400 0.95699000 1
|
# generated using pymatgen
data_KBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50941400
_cell_length_b 5.54781700
_cell_length_c 12.21406700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBeF3
_chemical_formula_sum 'K4 Be4 F12'
_cell_volume 305.56424434
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.28160000 0.31626100 0.35929200 1.0
K K1 1 0.21840000 0.68373900 0.85929200 1.0
K K2 1 0.71840000 0.81626100 0.14070800 1.0
K K3 1 0.78160000 0.18373900 0.64070800 1.0
Be Be4 1 0.15531300 0.30231500 0.06979800 1.0
Be Be5 1 0.34468700 0.69768500 0.56979800 1.0
Be Be6 1 0.84468700 0.80231500 0.43020200 1.0
Be Be7 1 0.65531300 0.19768500 0.93020200 1.0
F F8 1 0.23000500 0.12785800 0.16190800 1.0
F F9 1 0.26999500 0.87214200 0.66190800 1.0
F F10 1 0.76999500 0.62785800 0.33809200 1.0
F F11 1 0.73000500 0.37214200 0.83809200 1.0
F F12 1 0.22169400 0.56848700 0.08939500 1.0
F F13 1 0.27830600 0.43151300 0.58939500 1.0
F F14 1 0.77830600 0.06848700 0.41060500 1.0
F F15 1 0.72169400 0.93151300 0.91060500 1.0
F F16 1 0.80721000 0.28035600 0.04301000 1.0
F F17 1 0.69279000 0.71964400 0.54301000 1.0
F F18 1 0.19279000 0.78035600 0.45699000 1.0
F F19 1 0.30721000 0.21964400 0.95699000 1.0
|
[
[
1.2698509824,
1.7545581522370002,
4.388416560564
],
[
0.9848560175999997,
3.793258847763,
10.495450060564
],
[
3.2395630175999997,
4.528466652237,
1.7186169394360005
],
[
3.5245579823999993,
1.0193503477630002,
7.825650439436001
],
[
0.7003706165819998,
1.677188296355,
0.8525174484660001
],
[
1.5543363834179997,
3.870628703645,
6.959550948466001
],
[
3.809043383417999,
4.451096796355,
5.254516051534
],
[
2.955077616582,
1.0967202036450001,
11.361549551534
],
[
1.0371877670699998,
0.709332785986,
1.9775551598360002
],
[
1.2175192329299995,
4.838484214014,
8.084588659836001
],
[
3.4722262329299998,
3.4832412859860002,
4.129478340164001
],
[
3.2918947670699996,
2.064575714014,
10.236511840163999
],
[
0.9997100273159997,
3.153861842879,
1.0918765194650002
],
[
1.2549969726839996,
2.393955157121,
7.198910019465
],
[
3.509703972684,
0.37995334287900007,
5.015156980535
],
[
3.254417027315999,
5.167863657121001,
11.122190480535
],
[
3.6400440749399996,
1.555363782852,
0.5253270216700003
],
[
3.1240769250599993,
3.992453217148,
6.632360521670001
],
[
0.8693699250599997,
4.329272282852,
5.58170647833
],
[
1.3853370749399998,
1.2185447171480002,
11.68873997833
]
] |
[
[
4.509414,
0,
2.761219710565131e-16
],
[
-3.397058165652636e-16,
5.547817,
3.397058165652636e-16
],
[
0,
0,
12.214067
]
] |
[
19,
19,
19,
19,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.410943
| 7.0613
| 0
| 19
| 19
|
[
"Be",
"F",
"K"
] |
mp-862912
|
mp-862912
|
PmHgAu2
|
# generated using pymatgen
data_PmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04112829
_cell_length_b 5.04112829
_cell_length_c 5.04112829
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHgAu2
_chemical_formula_sum 'Pm1 Hg1 Au2'
_cell_volume 90.58749535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 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_PmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12923200
_cell_length_b 7.12923200
_cell_length_c 7.12923200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHgAu2
_chemical_formula_sum 'Pm4 Hg4 Au8'
_cell_volume 362.34998100
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.50000000 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
|
[
[
2.910496775250938,
2.058032006401517,
5.04112829
],
[
0,
0,
0
],
[
1.4552483876254687,
1.0290160032007576,
2.5205641450000007
],
[
4.365745162876407,
3.0870480096022757,
7.561692434999999
]
] |
[
[
4.365745162876408,
0,
2.520564145
],
[
1.4552483876254678,
4.116064012803034,
2.5205641450000003
],
[
0,
0,
5.04112829
]
] |
[
61,
80,
79,
79
] |
[
1,
1,
1
] | -0.589845
| 0
| 0
| 225
| 225
|
[
"Pm",
"Hg",
"Au"
] |
mp-30207
|
mp-30207
|
La3GaBr3
|
# generated using pymatgen
data_La3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14485200
_cell_length_b 6.14485200
_cell_length_c 6.14485200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3GaBr3
_chemical_formula_sum 'La3 Ga1 Br3'
_cell_volume 232.02473313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.00000000 0.00000000 0.50000000 1
Br Br5 1 0.50000000 0.00000000 0.00000000 1
Br Br6 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_La3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14485200
_cell_length_b 6.14485200
_cell_length_c 6.14485200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3GaBr3
_chemical_formula_sum 'La3 Ga1 Br3'
_cell_volume 232.02473313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Br Br4 1 0.00000000 0.00000000 0.50000000 1.0
Br Br5 1 0.50000000 0.00000000 0.00000000 1.0
Br Br6 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
-1.881318333258553e-16,
3.072426,
3.072426
],
[
3.072426,
0,
3.072426
],
[
3.072426,
3.072426,
3.762636666517106e-16
],
[
3.072426,
3.072426,
3.0724260000000005
],
[
0,
0,
3.072426
],
[
3.072426,
0,
1.881318333258553e-16
],
[
-1.881318333258553e-16,
3.072426,
1.881318333258553e-16
]
] |
[
[
6.144852,
0,
3.762636666517106e-16
],
[
-3.762636666517106e-16,
6.144852,
3.762636666517106e-16
],
[
0,
0,
6.144852
]
] |
[
57,
57,
57,
31,
35,
35,
35
] |
[
1,
1,
1
] | -1.64553
| 0
| 0
| 221
| 221
|
[
"La",
"Ga",
"Br"
] |
mp-3663
|
mp-3663
|
Ta4GaSe8
|
# generated using pymatgen
data_Ta4GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42870404
_cell_length_b 7.42870404
_cell_length_c 7.42870404
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4GaSe8
_chemical_formula_sum 'Ta4 Ga1 Se8'
_cell_volume 289.88395022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39781900 0.39781900 0.80654400 1
Ta Ta1 1 0.39781900 0.80654400 0.39781900 1
Ta Ta2 1 0.80654400 0.39781900 0.39781900 1
Ta Ta3 1 0.39781900 0.39781900 0.39781900 1
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.63563300 0.63563300 0.09310100 1
Se Se6 1 0.63563300 0.09310100 0.63563300 1
Se Se7 1 0.09310100 0.63563300 0.63563300 1
Se Se8 1 0.63563300 0.63563300 0.63563300 1
Se Se9 1 0.13576600 0.13576600 0.59270100 1
Se Se10 1 0.13576600 0.59270100 0.13576600 1
Se Se11 1 0.59270100 0.13576600 0.13576600 1
Se Se12 1 0.13576600 0.13576600 0.13576600 1
|
# generated using pymatgen
data_Ta4GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50577400
_cell_length_b 10.50577400
_cell_length_c 10.50577400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4GaSe8
_chemical_formula_sum 'Ta16 Ga4 Se32'
_cell_volume 1159.53580227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.89781867 0.89781867 0.60218133 1.0
Ta Ta1 1 0.60218133 0.10218133 0.10218133 1.0
Ta Ta2 1 0.60218133 0.89781867 0.89781867 1.0
Ta Ta3 1 0.89781867 0.10218133 0.39781867 1.0
Ta Ta4 1 0.89781867 0.39781867 0.10218133 1.0
Ta Ta5 1 0.60218133 0.60218133 0.60218133 1.0
Ta Ta6 1 0.60218133 0.39781867 0.39781867 1.0
Ta Ta7 1 0.89781867 0.60218133 0.89781867 1.0
Ta Ta8 1 0.39781867 0.89781867 0.10218133 1.0
Ta Ta9 1 0.10218133 0.10218133 0.60218133 1.0
Ta Ta10 1 0.10218133 0.89781867 0.39781867 1.0
Ta Ta11 1 0.39781867 0.10218133 0.89781867 1.0
Ta Ta12 1 0.39781867 0.39781867 0.60218133 1.0
Ta Ta13 1 0.10218133 0.60218133 0.10218133 1.0
Ta Ta14 1 0.10218133 0.39781867 0.89781867 1.0
Ta Ta15 1 0.39781867 0.60218133 0.39781867 1.0
Ga Ga16 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga17 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga18 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga19 1 0.50000000 0.50000000 0.00000000 1.0
Se Se20 1 0.63563300 0.13563300 0.86436700 1.0
Se Se21 1 0.86436700 0.86436700 0.36436700 1.0
Se Se22 1 0.86436700 0.13563300 0.63563300 1.0
Se Se23 1 0.63563300 0.86436700 0.13563300 1.0
Se Se24 1 0.63576633 0.13576633 0.36423367 1.0
Se Se25 1 0.86423367 0.36423367 0.36423367 1.0
Se Se26 1 0.86423367 0.13576633 0.13576633 1.0
Se Se27 1 0.63576633 0.36423367 0.13576633 1.0
Se Se28 1 0.63563300 0.63563300 0.36436700 1.0
Se Se29 1 0.86436700 0.36436700 0.86436700 1.0
Se Se30 1 0.86436700 0.63563300 0.13563300 1.0
Se Se31 1 0.63563300 0.36436700 0.63563300 1.0
Se Se32 1 0.63576633 0.63576633 0.86423367 1.0
Se Se33 1 0.86423367 0.86423367 0.86423367 1.0
Se Se34 1 0.86423367 0.63576633 0.63576633 1.0
Se Se35 1 0.63576633 0.86423367 0.63576633 1.0
Se Se36 1 0.13563300 0.13563300 0.36436700 1.0
Se Se37 1 0.36436700 0.86436700 0.86436700 1.0
Se Se38 1 0.36436700 0.13563300 0.13563300 1.0
Se Se39 1 0.13563300 0.86436700 0.63563300 1.0
Se Se40 1 0.13576633 0.13576633 0.86423367 1.0
Se Se41 1 0.36423367 0.36423367 0.86423367 1.0
Se Se42 1 0.36423367 0.13576633 0.63576633 1.0
Se Se43 1 0.13576633 0.36423367 0.63576633 1.0
Se Se44 1 0.13563300 0.63563300 0.86436700 1.0
Se Se45 1 0.36436700 0.36436700 0.36436700 1.0
Se Se46 1 0.36436700 0.63563300 0.63563300 1.0
Se Se47 1 0.13563300 0.36436700 0.13563300 1.0
Se Se48 1 0.13576633 0.63576633 0.36423367 1.0
Se Se49 1 0.36423367 0.86423367 0.36423367 1.0
Se Se50 1 0.36423367 0.63576633 0.13576633 1.0
Se Se51 1 0.13576633 0.86423367 0.13576633 1.0
|
[
[
4.288968566188339,
1.1734095829520266,
7.42870404
],
[
5.165472028292541,
3.652535750101497,
8.946852569374501
],
[
5.165472028292541,
3.652535750101498,
5.9105555106255
],
[
2.535961641979934,
3.6525357501014972,
7.428704040000001
],
[
0,
0,
0
],
[
4.288964277224062,
5.500806267934887,
7.428704040000001
],
[
3.1255140935986,
2.2100722102776937,
5.4135492098853595
],
[
3.1255140935986,
2.2100722102776937,
9.44385887011464
],
[
6.6158646444749865,
2.2100722102776937,
7.42870404
],
[
6.433442126871816,
2.470476747822647,
11.14305606
],
[
7.413331072878504,
5.242021221946919,
12.8402735002587
],
[
7.413331072878504,
5.242021221946919,
9.4458386197413
],
[
4.473664234858438,
5.242021221946919,
11.14305606
]
] |
[
[
6.433446415836093,
0,
3.7143520199999998
],
[
2.1444821386120303,
6.065511449383985,
3.7143520200000006
],
[
0,
0,
7.42870404
]
] |
[
73,
73,
73,
73,
31,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.037004
| 0
| 0.019717
| 216
| 216
|
[
"Ga",
"Se",
"Ta"
] |
mp-1221976
|
mp-1221976
|
MgMn3Te4
|
# generated using pymatgen
data_MgMn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54480900
_cell_length_b 4.54480900
_cell_length_c 12.78499300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn3Te4
_chemical_formula_sum 'Mg1 Mn3 Te4'
_cell_volume 264.07772332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.74975100 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.25024900 1
Te Te4 1 0.00000000 0.50000000 0.62523400 1
Te Te5 1 0.50000000 0.00000000 0.37476600 1
Te Te6 1 0.00000000 0.50000000 0.12981000 1
Te Te7 1 0.50000000 0.00000000 0.87019000 1
|
# generated using pymatgen
data_MgMn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54480900
_cell_length_b 4.54480900
_cell_length_c 12.78499300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn3Te4
_chemical_formula_sum 'Mg1 Mn3 Te4'
_cell_volume 264.07772332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.74975100 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.25024900 1.0
Te Te4 1 0.00000000 0.50000000 0.62523400 1.0
Te Te5 1 0.50000000 0.00000000 0.37476600 1.0
Te Te6 1 0.00000000 0.50000000 0.12981000 1.0
Te Te7 1 0.50000000 0.00000000 0.87019000 1.0
|
[
[
0,
0,
0
],
[
2.2724045,
2.2724045,
9.585561286743
],
[
0,
0,
6.3924965
],
[
2.2724045,
2.2724045,
3.1994317132570003
],
[
-1.3914464486465208e-16,
2.2724045,
7.993612313361999
],
[
2.2724045,
0,
4.791380686638
],
[
-1.3914464486465208e-16,
2.2724045,
1.6596199413300003
],
[
2.2724045,
0,
11.12537305867
]
] |
[
[
4.544809,
0,
2.7828928972930417e-16
],
[
-2.7828928972930417e-16,
4.544809,
2.7828928972930417e-16
],
[
0,
0,
12.784993
]
] |
[
12,
25,
25,
25,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.479415
| 0.3522
| 0.01979
| 115
| 115
|
[
"Mg",
"Mn",
"Te"
] |
mp-8220
|
mp-8220
|
LiTb(CuP)2
|
# generated using pymatgen
data_LiTb(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98883127
_cell_length_b 3.98883127
_cell_length_c 6.58989400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998788
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTb(CuP)2
_chemical_formula_sum 'Li1 Tb1 Cu2 P2'
_cell_volume 90.80305183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.66806700 1
Cu Cu3 1 0.66666700 0.33333300 0.33193300 1
P P4 1 0.33333300 0.66666700 0.26249200 1
P P5 1 0.66666700 0.33333300 0.73750800 1
|
# generated using pymatgen
data_LiTb(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98883127
_cell_length_b 3.98883127
_cell_length_c 6.58989400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTb(CuP)2
_chemical_formula_sum 'Li1 Tb1 Cu2 P2'
_cell_volume 90.80304076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.66806700 1.0
Cu Cu3 1 0.66666667 0.33333333 0.33193300 1.0
P P4 1 0.33333333 0.66666667 0.26249200 1.0
P P5 1 0.66666667 0.33333333 0.73750800 1.0
|
[
[
0,
0,
3.294947
],
[
0,
0,
0
],
[
1.9944160003644393,
1.1514763334288203,
2.187403285102001
],
[
-8.877651207024655e-16,
2.302952666857641,
4.402490714898001
],
[
1.9944160003644393,
1.1514763334288203,
4.860099544152002
],
[
-8.877651207024655e-16,
2.302952666857641,
1.7297944558480003
]
] |
[
[
3.9888320007288787,
0,
1.1299441428156239e-15
],
[
-1.9944160003644407,
3.4544290002864613,
2.442454723572186e-16
],
[
0,
0,
6.589894
]
] |
[
3,
65,
29,
29,
15,
15
] |
[
1,
1,
1
] | -0.803542
| 0
| 0
| 164
| 164
|
[
"Cu",
"Li",
"P",
"Tb"
] |
mvc-6787
|
mvc-6787
|
Zn2CuWO6
|
# generated using pymatgen
data_Zn2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99057600
_cell_length_b 5.37711745
_cell_length_c 5.42579937
_cell_angle_alpha 114.93980258
_cell_angle_beta 116.11797294
_cell_angle_gamma 89.82371542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CuWO6
_chemical_formula_sum 'Zn2 Cu1 W1 O6'
_cell_volume 115.52456000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.28807300 0.81928300 0.53682600 1
Zn Zn1 1 0.73012000 0.34217700 0.52926700 1
Cu Cu2 1 0.48179700 0.48327400 0.98335800 1
W W3 1 0.99156400 0.98092700 0.98821000 1
O O4 1 0.69413900 0.18758700 0.81103000 1
O O5 1 0.24541900 0.73963600 0.13269300 1
O O6 1 0.99860200 0.14459900 0.37509200 1
O O7 1 0.34269100 0.23433400 0.10732000 1
O O8 1 0.60362400 0.67803500 0.80457000 1
O O9 1 0.93522600 0.73075100 0.57569500 1
|
# generated using pymatgen
data_Zn2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99057600
_cell_length_b 5.37711745
_cell_length_c 5.42579937
_cell_angle_alpha 114.93980258
_cell_angle_beta 116.11797294
_cell_angle_gamma 89.82371542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CuWO6
_chemical_formula_sum 'Zn2 Cu1 W1 O6'
_cell_volume 115.52455989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.28807300 0.81928300 0.53682600 1.0
Zn Zn1 1 0.73012000 0.34217700 0.52926700 1.0
Cu Cu2 1 0.48179700 0.48327400 0.98335800 1.0
W W3 1 0.99156400 0.98092700 0.98821000 1.0
O O4 1 0.69413900 0.18758700 0.81103000 1.0
O O5 1 0.24541900 0.73963600 0.13269300 1.0
O O6 1 0.99860200 0.14459900 0.37509200 1.0
O O7 1 0.34269100 0.23433400 0.10732000 1.0
O O8 1 0.60362400 0.67803500 0.80457000 1.0
O O9 1 0.93522600 0.73075100 0.57569500 1.0
|
[
[
2.9925717391192435,
0.8586892381400927,
4.886530265313073
],
[
0.49018434026546914,
3.1256911674110914,
4.956123708875891
],
[
1.7571660323175218,
2.4552590805910763,
7.645569164808448
],
[
0.016950644648120905,
0.09062666953881479,
5.423607815553498
],
[
0.48241407780821255,
3.860236170504751,
6.914470995144667
],
[
3.0966321549554645,
1.2371374292352524,
2.9680819914136722
],
[
-0.9288756100621952,
4.0644966051576406,
3.9777358751902163
],
[
2.108352297244138,
3.6381145891630124,
3.7624057173611707
],
[
1.424177248931771,
1.52983881183162,
5.966262136056894
],
[
-0.004096551786246154,
1.2793551170060469,
3.876391989051287
]
] |
[
[
4.480985931038873,
0,
2.19695559755032
],
[
-1.093218301584623,
4.751568685514327,
2.267346652590774
],
[
0,
0,
5.42579937
]
] |
[
30,
30,
29,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.700906
| 0.464
| 0.078928
| 1
| 1
|
[
"Cu",
"O",
"W",
"Zn"
] |
mp-1095658
|
mp-1095658
|
Tb2Au
|
# generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96810300
_cell_length_b 7.19681100
_cell_length_c 9.02568700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Au
_chemical_formula_sum 'Tb8 Au4'
_cell_volume 322.70891067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.85097400 0.91881200 1
Tb Tb1 1 0.25000000 0.35097400 0.58118800 1
Tb Tb2 1 0.75000000 0.14902600 0.08118800 1
Tb Tb3 1 0.75000000 0.64902600 0.41881200 1
Tb Tb4 1 0.25000000 0.48421000 0.17576800 1
Tb Tb5 1 0.25000000 0.98421000 0.32423200 1
Tb Tb6 1 0.75000000 0.51579000 0.82423200 1
Tb Tb7 1 0.75000000 0.01579000 0.67576800 1
Au Au8 1 0.25000000 0.25689000 0.90061900 1
Au Au9 1 0.25000000 0.75689000 0.59938100 1
Au Au10 1 0.75000000 0.74311000 0.09938100 1
Au Au11 1 0.75000000 0.24311000 0.40061900 1
|
# generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96810300
_cell_length_b 7.19681100
_cell_length_c 9.02568700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Au
_chemical_formula_sum 'Tb8 Au4'
_cell_volume 322.70891067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.35097400 0.41881200 1.0
Tb Tb1 1 0.25000000 0.85097400 0.08118800 1.0
Tb Tb2 1 0.75000000 0.64902600 0.58118800 1.0
Tb Tb3 1 0.75000000 0.14902600 0.91881200 1.0
Tb Tb4 1 0.25000000 0.98421000 0.67576800 1.0
Tb Tb5 1 0.25000000 0.48421000 0.82423200 1.0
Tb Tb6 1 0.75000000 0.01579000 0.32423200 1.0
Tb Tb7 1 0.75000000 0.51579000 0.17576800 1.0
Au Au8 1 0.25000000 0.75689000 0.40061900 1.0
Au Au9 1 0.25000000 0.25689000 0.09938100 1.0
Au Au10 1 0.75000000 0.24311000 0.59938100 1.0
Au Au11 1 0.75000000 0.74311000 0.90061900 1.0
|
[
[
1.2420257499999996,
6.124299043914,
8.292909523844
],
[
1.2420257499999998,
2.525893543914,
5.245620976156
],
[
3.7260772500000003,
1.072511956086,
0.7327774761560002
],
[
3.72607725,
4.670917456086,
3.7800660238440007
],
[
1.2420257499999998,
3.48476785431,
1.5864269526160002
],
[
1.2420257499999996,
7.08317335431,
2.9264165473840005
],
[
3.72607725,
3.71204314569,
7.439260047384
],
[
3.7260772500000003,
0.11363764569,
6.099270452616
],
[
1.2420257499999998,
1.84878877779,
8.128705200253
],
[
1.2420257499999996,
5.4471942777899995,
5.409825299747
],
[
3.72607725,
5.348022222210001,
0.8969817997470005
],
[
3.7260772500000003,
1.74961672221,
3.6158617002530002
]
] |
[
[
4.968103,
0,
3.0420857183921813e-16
],
[
-4.4067757776092313e-16,
7.196811,
4.4067757776092313e-16
],
[
0,
0,
9.025687
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.622156
| 0
| 0
| 62
| 62
|
[
"Au",
"Tb"
] |
mp-2596
|
mp-2596
|
NpN
|
# generated using pymatgen
data_NpN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44267099
_cell_length_b 3.44267099
_cell_length_c 3.44267099
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpN
_chemical_formula_sum 'Np1 N1'
_cell_volume 28.85171016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.50000000 0.50000000 0.50000000 1
N N1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NpN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86867200
_cell_length_b 4.86867200
_cell_length_c 4.86867200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpN
_chemical_formula_sum 'Np4 N4'
_cell_volume 115.40684098
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.50000000 0.00000000 1.0
Np Np1 1 0.00000000 0.00000000 0.50000000 1.0
Np Np2 1 0.50000000 0.50000000 0.50000000 1.0
Np Np3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.9876270228078154,
1.4054645462970352,
3.4426709900000003
],
[
0,
0,
0
]
] |
[
[
2.981440534211723,
0,
1.7213354950000004
],
[
0.9938135114039076,
2.810929092594069,
1.7213354950000002
],
[
0,
0,
3.4426709899999994
]
] |
[
93,
7
] |
[
1,
1,
1
] | -1.294383
| 0
| 0
| 225
| 225
|
[
"Np",
"N"
] |
mp-754717
|
mp-754717
|
RbBrO4
|
# generated using pymatgen
data_RbBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06547754
_cell_length_b 8.06547754
_cell_length_c 8.06547754
_cell_angle_alpha 137.73973655
_cell_angle_beta 137.73973655
_cell_angle_gamma 61.30183874
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBrO4
_chemical_formula_sum 'Rb2 Br2 O8'
_cell_volume 234.62535359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.75000000 0.25000000 0.50000000 1
Br Br2 1 0.50000000 0.50000000 0.00000000 1
Br Br3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.53794900 0.89455100 0.79718100 1
O O5 1 0.65263000 0.50923100 0.29718100 1
O O6 1 0.49076900 0.78794900 0.14339900 1
O O7 1 0.10544900 0.90263000 0.64339900 1
O O8 1 0.25923100 0.46205100 0.35660100 1
O O9 1 0.64455100 0.34737000 0.85660100 1
O O10 1 0.21205100 0.35544900 0.70281900 1
O O11 1 0.09737000 0.74076900 0.20281900 1
|
# generated using pymatgen
data_RbBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81500600
_cell_length_b 5.81500600
_cell_length_c 13.87728800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBrO4
_chemical_formula_sum 'Rb4 Br4 O16'
_cell_volume 469.25070724
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb3 1 0.00000000 0.00000000 0.00000000 1.0
Br Br4 1 0.50000000 0.00000000 0.25000000 1.0
Br Br5 1 0.00000000 0.00000000 0.50000000 1.0
Br Br6 1 0.00000000 0.50000000 0.75000000 1.0
Br Br7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.77971050 0.07689150 0.56765950 1.0
O O9 1 0.77971050 0.57689150 0.68234050 1.0
O O10 1 0.57689150 0.22028950 0.31765950 1.0
O O11 1 0.07689150 0.22028950 0.43234050 1.0
O O12 1 0.92310850 0.77971050 0.43234050 1.0
O O13 1 0.42310850 0.77971050 0.31765950 1.0
O O14 1 0.22028950 0.42310850 0.68234050 1.0
O O15 1 0.22028950 0.92310850 0.56765950 1.0
O O16 1 0.27971050 0.57689150 0.06765950 1.0
O O17 1 0.27971050 0.07689150 0.18234050 1.0
O O18 1 0.07689150 0.72028950 0.81765950 1.0
O O19 1 0.57689150 0.72028950 0.93234050 1.0
O O20 1 0.42310850 0.27971050 0.93234050 1.0
O O21 1 0.92310850 0.27971050 0.81765950 1.0
O O22 1 0.72028950 0.92310850 0.18234050 1.0
O O23 1 0.72028950 0.42310850 0.06765950 1.0
|
[
[
0,
0,
0
],
[
3.8654872846178123,
1.3407965385367309,
1.9365023961152477
],
[
2.3069458220711057,
2.6815930770734617,
-2.096236373905054
],
[
0.7484043595243984,
4.0223896156101935,
1.9365023960746441
],
[
2.317727198976776,
3.972876681035108,
2.4436580378962756
],
[
3.2519214581298037,
1.9063391553053701,
4.860885251729433
],
[
2.380527838740325,
1.8630099743660167,
-0.6655251029473255
],
[
0.197634558908294,
2.4780601625235854,
1.751706303317977
],
[
0.6748223428551792,
4.840972718317638,
0.5057911251169165
],
[
2.85771562268721,
4.2259225301600685,
-1.9114402811483855
],
[
0.7376229826187272,
2.731106011648546,
5.462085524273315
],
[
-0.19657127653429984,
4.797643537378285,
3.044858310440157
]
] |
[
[
5.424028747164519,
0,
-2.0962363738644507
],
[
-0.8101371030223086,
5.363186154146924,
-2.096236373945657
],
[
0,
0,
8.06547754
]
] |
[
37,
37,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.839917
| 3.166
| 0.037549
| 88
| 88
|
[
"Br",
"O",
"Rb"
] |
mp-632296
|
mp-632296
|
HF
|
# generated using pymatgen
data_HF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78685873
_cell_length_b 2.78685873
_cell_length_c 5.18096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.43204737
_symmetry_Int_Tables_number 1
_chemical_formula_structural HF
_chemical_formula_sum 'H2 F2'
_cell_volume 38.59484955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.44776900 0.55223100 0.54423600 1
H H1 1 0.55223100 0.44776900 0.04423600 1
F F2 1 0.25308600 0.74691400 0.61776400 1
F F3 1 0.74691400 0.25308600 0.11776400 1
|
# generated using pymatgen
data_HF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33754000
_cell_length_b 4.46398399
_cell_length_c 5.18096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HF
_chemical_formula_sum 'H4 F4'
_cell_volume 77.18969890
_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
H H0 1 0.50000000 0.94776900 0.45576400 1.0
H H1 1 0.50000000 0.05223100 0.95576400 1.0
H H2 1 0.00000000 0.44776900 0.45576400 1.0
H H3 1 0.00000000 0.55223100 0.95576400 1.0
F F4 1 0.50000000 0.75308600 0.38223600 1.0
F F5 1 0.50000000 0.24691400 0.88223600 1.0
F F6 1 0.00000000 0.25308600 0.38223600 1.0
F F7 1 0.00000000 0.74691400 0.88223600 1.0
|
[
[
1.185995126689252,
1.1969008649245625,
2.3612950534399997
],
[
0.812522613565192,
1.4761311335491203,
4.9517750534400005
],
[
1.8820257337284763,
0.6765069763657102,
1.9803494265600001
],
[
0.11649200652596799,
1.9965250221079722,
4.5708294265600005
]
] |
[
[
2.78685873,
0,
1.706458811685179e-16
],
[
-0.7883409897455557,
2.673031998473683,
1.706458811685179e-16
],
[
0,
0,
5.18096
]
] |
[
1,
1,
9,
9
] |
[
1,
1,
1
] | -1.695082
| 6.7187
| 0
| 36
| 36
|
[
"H",
"F"
] |
mp-23297
|
mp-23297
|
BrF3
|
# generated using pymatgen
data_BrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87029826
_cell_length_b 4.87029826
_cell_length_c 6.22883300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.88786761
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrF3
_chemical_formula_sum 'Br2 F6'
_cell_volume 141.37514585
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.16019100 0.83980900 0.74223200 1
Br Br1 1 0.83980900 0.16019100 0.24223200 1
F F2 1 0.93237200 0.06762800 0.90919400 1
F F3 1 0.06762800 0.93237200 0.40919400 1
F F4 1 0.73763800 0.26236200 0.50110300 1
F F5 1 0.26236200 0.73763800 0.00110300 1
F F6 1 0.62986800 0.37013200 0.11747100 1
F F7 1 0.37013200 0.62986800 0.61747100 1
|
# generated using pymatgen
data_BrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80158800
_cell_length_b 7.82437200
_cell_length_c 6.22883300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrF3
_chemical_formula_sum 'Br4 F12'
_cell_volume 282.75029184
_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
Br Br0 1 0.50000000 0.66019100 0.25776800 1.0
Br Br1 1 0.50000000 0.33980900 0.75776800 1.0
Br Br2 1 0.00000000 0.16019100 0.25776800 1.0
Br Br3 1 0.00000000 0.83980900 0.75776800 1.0
F F4 1 0.50000000 0.43237200 0.09080600 1.0
F F5 1 0.50000000 0.56762800 0.59080600 1.0
F F6 1 0.50000000 0.23763800 0.49889700 1.0
F F7 1 0.50000000 0.76236200 0.99889700 1.0
F F8 1 0.50000000 0.12986800 0.88252900 1.0
F F9 1 0.50000000 0.87013200 0.38252900 1.0
F F10 1 0.00000000 0.93237200 0.09080600 1.0
F F11 1 0.00000000 0.06762800 0.59080600 1.0
F F12 1 0.00000000 0.73763800 0.49889700 1.0
F F13 1 0.00000000 0.26236200 0.99889700 1.0
F F14 1 0.00000000 0.62986800 0.88252900 1.0
F F15 1 0.00000000 0.37013200 0.38252900 1.0
|
[
[
3.863478943752309,
0.7465328672519165,
1.605593824744001
],
[
-0.40800029084653,
3.9137343590711393,
4.720010324744
],
[
-0.9897696559783722,
4.3451026743412795,
0.5656154093980006
],
[
4.4452483088841515,
0.3151645519817753,
3.680031909398
],
[
0.23415648675235326,
3.437590196290486,
3.1075460972010003
],
[
3.221322166153426,
1.2226770300325693,
6.221962597201
],
[
0.9115036392890976,
2.9353531973096505,
5.497125758657
],
[
2.5439750136166817,
1.7249140290134053,
2.3827092586570005
]
] |
[
[
4.870298259999999,
0,
2.9821975875009613e-16
],
[
-1.41481960709422,
4.660267226323056,
2.9821975875009623e-16
],
[
0,
0,
6.228833
]
] |
[
35,
35,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.24243
| 2.341
| 0
| 36
| 36
|
[
"Br",
"F"
] |
mp-1219067
|
mp-1219067
|
Sn5Ge2(SbTe5)2
|
# generated using pymatgen
data_Sn5Ge2(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40253874
_cell_length_b 4.40253874
_cell_length_c 37.64248033
_cell_angle_alpha 90.00000000
_cell_angle_beta 86.64752591
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5Ge2(SbTe5)2
_chemical_formula_sum 'Sn5 Ge2 Sb2 Te10'
_cell_volume 630.40966649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29961200 0.14980600 0.55058200 1
Sn Sn1 1 0.89799400 0.44899700 0.65300900 1
Sn Sn2 1 0.49761200 0.74880600 0.75358200 1
Sn Sn3 1 0.09677800 0.04838900 0.85483300 1
Sn Sn4 1 0.69422600 0.34711300 0.95866000 1
Ge Ge5 1 0.09561600 0.54780800 0.35657700 1
Ge Ge6 1 0.69888700 0.84944400 0.45166900 1
Sb Sb7 1 0.90363400 0.95181700 0.14454800 1
Sb Sb8 1 0.49786900 0.24893400 0.25319700 1
Te Te9 1 0.40160900 0.70080400 0.89758700 1
Te Te10 1 0.20252300 0.10126200 0.69621500 1
Te Te11 1 0.80242600 0.40121300 0.79636200 1
Te Te12 1 0.00708100 0.50354000 0.48937900 1
Te Te13 1 0.60360100 0.80180000 0.59459900 1
Te Te14 1 0.40346100 0.20173000 0.39480900 1
Te Te15 1 0.19859600 0.59929800 0.20210500 1
Te Te16 1 0.79985000 0.89992500 0.30022600 1
Te Te17 1 0.99948000 0.99974000 0.00078000 1
Te Te18 1 0.59914600 0.29957300 0.10128100 1
|
# generated using pymatgen
data_Sn5Ge2(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40253874
_cell_length_b 4.40253874
_cell_length_c 112.66969373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5Ge2(SbTe5)2
_chemical_formula_sum 'Sn15 Ge6 Sb6 Te30'
_cell_volume 1891.22899661
_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
Sn Sn0 1 0.66666667 0.33333333 0.18352700 1.0
Sn Sn1 1 0.33333333 0.66666667 0.21766933 1.0
Sn Sn2 1 0.00000000 0.00000000 0.25119367 1.0
Sn Sn3 1 0.66666667 0.33333333 0.28494400 1.0
Sn Sn4 1 0.33333333 0.66666667 0.31955300 1.0
Sn Sn5 1 0.33333333 0.66666667 0.51686033 1.0
Sn Sn6 1 0.00000000 0.00000000 0.55100267 1.0
Sn Sn7 1 0.66666667 0.33333333 0.58452700 1.0
Sn Sn8 1 0.33333333 0.66666667 0.61827733 1.0
Sn Sn9 1 0.00000000 0.00000000 0.65288633 1.0
Sn Sn10 1 0.00000000 0.00000000 0.85019367 1.0
Sn Sn11 1 0.66666667 0.33333333 0.88433600 1.0
Sn Sn12 1 0.33333333 0.66666667 0.91786033 1.0
Sn Sn13 1 0.00000000 0.00000000 0.95161067 1.0
Sn Sn14 1 0.66666667 0.33333333 0.98621967 1.0
Ge Ge15 1 0.33333333 0.66666667 0.11885867 1.0
Ge Ge16 1 0.00000000 0.00000000 0.15055600 1.0
Ge Ge17 1 0.00000000 0.00000000 0.45219200 1.0
Ge Ge18 1 0.66666667 0.33333333 0.48388933 1.0
Ge Ge19 1 0.66666667 0.33333333 0.78552533 1.0
Ge Ge20 1 0.33333333 0.66666667 0.81722267 1.0
Sb Sb21 1 0.00000000 0.00000000 0.04818233 1.0
Sb Sb22 1 0.66666667 0.33333333 0.08439867 1.0
Sb Sb23 1 0.66666667 0.33333333 0.38151567 1.0
Sb Sb24 1 0.33333333 0.66666667 0.41773200 1.0
Sb Sb25 1 0.33333333 0.66666667 0.71484900 1.0
Sb Sb26 1 0.00000000 0.00000000 0.75106533 1.0
Te Te27 1 0.00000000 0.00000000 0.29919533 1.0
Te Te28 1 0.66666667 0.33333333 0.23207133 1.0
Te Te29 1 0.33333333 0.66666667 0.26545367 1.0
Te Te30 1 0.33333333 0.66666667 0.16312600 1.0
Te Te31 1 0.00000000 0.00000000 0.19819933 1.0
Te Te32 1 0.66666667 0.33333333 0.13160267 1.0
Te Te33 1 0.33333333 0.66666667 0.06736800 1.0
Te Te34 1 0.00000000 0.00000000 0.10007500 1.0
Te Te35 1 0.00000000 0.00000000 0.00025967 1.0
Te Te36 1 0.66666667 0.33333333 0.03376000 1.0
Te Te37 1 0.66666667 0.33333333 0.63252867 1.0
Te Te38 1 0.33333333 0.66666667 0.56540467 1.0
Te Te39 1 0.00000000 0.00000000 0.59878700 1.0
Te Te40 1 0.00000000 0.00000000 0.49645933 1.0
Te Te41 1 0.66666667 0.33333333 0.53153267 1.0
Te Te42 1 0.33333333 0.66666667 0.46493600 1.0
Te Te43 1 0.00000000 0.00000000 0.40070133 1.0
Te Te44 1 0.66666667 0.33333333 0.43340833 1.0
Te Te45 1 0.66666667 0.33333333 0.33359300 1.0
Te Te46 1 0.33333333 0.66666667 0.36709333 1.0
Te Te47 1 0.33333333 0.66666667 0.96586200 1.0
Te Te48 1 0.00000000 0.00000000 0.89873800 1.0
Te Te49 1 0.66666667 0.33333333 0.93212033 1.0
Te Te50 1 0.66666667 0.33333333 0.82979267 1.0
Te Te51 1 0.33333333 0.66666667 0.86486600 1.0
Te Te52 1 0.00000000 0.00000000 0.79826933 1.0
Te Te53 1 0.66666667 0.33333333 0.73403467 1.0
Te Te54 1 0.33333333 0.66666667 0.76674167 1.0
Te Te55 1 0.33333333 0.66666667 0.66692633 1.0
Te Te56 1 0.00000000 0.00000000 0.70042667 1.0
|
[
[
5.598498796458899,
3.239689101343523,
17.354978407023243
],
[
3.6283361589769427,
2.099613045854929,
13.345316766244057
],
[
1.6541040123521187,
0.957182083292619,
9.405126071950352
],
[
6.266326318695555,
3.626141545833788,
5.9544363686440605
],
[
4.299238860452627,
2.4878450075028393,
1.8923157166094027
],
[
2.9776690587893384,
1.723090840578421,
24.452874096542313
],
[
0.9914083687863465,
0.5737018516138396,
20.718061360719478
],
[
0.31728342885244953,
0.18360273063563737,
32.22614480984266
],
[
4.9457420720081835,
2.861955147766949,
28.498245538349916
],
[
1.9701933723515381,
1.1400912976055766,
4.009136963132575
],
[
5.918161588089484,
3.4246712435660296,
11.897986934307776
],
[
3.9429921862954034,
2.281695375321614,
7.973758562497753
],
[
3.2691701548090335,
1.8917715386887042,
19.47667103502169
],
[
1.3051381209063826,
0.7552430859276644,
15.36235332437521
],
[
5.2565788189013,
3.0418273702712475,
23.191924247248316
],
[
2.638609146546169,
1.5268866897279356,
30.241070796612313
],
[
0.6589904975283581,
0.38133871424281196,
26.392758270796662
],
[
0.0017120912251549197,
0.0009907376038282472,
37.613253070960795
],
[
4.612288156005944,
2.668997567833624,
34.190666501346044
]
] |
[
[
4.395004579333487,
0,
0.25745311192228165
],
[
2.18996167126214,
3.810529245493997,
0.2574531119222816
],
[
0,
0,
37.64248033
]
] |
[
50,
50,
50,
50,
50,
32,
32,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.409098
| 0.1859
| 0.019397
| 160
| 160
|
[
"Ge",
"Sb",
"Sn",
"Te"
] |
mp-1176655
|
mp-1176655
|
Mn2O3F
|
# generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49359258
_cell_length_b 5.49359258
_cell_length_c 7.04285340
_cell_angle_alpha 73.63906112
_cell_angle_beta 73.63906112
_cell_angle_gamma 74.15680359
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3F
_chemical_formula_sum 'Mn6 O9 F3'
_cell_volume 191.30666316
_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 0.66501900 0.66585900 0.83537700 1
Mn Mn1 1 0.31233800 0.35282000 0.66586500 1
Mn Mn2 1 0.64718000 0.68766200 0.33413500 1
Mn Mn3 1 0.33414100 0.33498100 0.16462300 1
Mn Mn4 1 0.01758500 0.98241500 0.50000000 1
Mn Mn5 1 0.02911900 0.97088100 0.00000000 1
O O6 1 0.90237500 0.89690600 0.29580700 1
O O7 1 0.55127400 0.57514400 0.62801400 1
O O8 1 0.23898300 0.22336100 0.95823900 1
O O9 1 0.10309400 0.09762500 0.70419300 1
O O10 1 0.77663900 0.76101700 0.04176100 1
O O11 1 0.42485600 0.44872600 0.37198600 1
O O12 1 0.36631000 0.98085800 0.32741300 1
O O13 1 0.01914200 0.63369000 0.67258700 1
O O14 1 0.31454000 0.68546000 0.00000000 1
F F15 1 0.62692200 0.05561400 0.65735000 1
F F16 1 0.94438600 0.37307800 0.34265000 1
F F17 1 0.72609900 0.27390100 0.00000000 1
|
# generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76570001
_cell_length_b 6.62425401
_cell_length_c 7.04285340
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.67552497
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3F
_chemical_formula_sum 'Mn12 O18 F6'
_cell_volume 382.61332690
_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
Mn Mn0 1 0.83456100 0.50042000 0.83537700 1.0
Mn Mn1 1 0.16742100 0.52024100 0.66586500 1.0
Mn Mn2 1 0.83257900 0.52024100 0.33413500 1.0
Mn Mn3 1 0.16543900 0.50042000 0.16462300 1.0
Mn Mn4 1 0.00000000 0.98241500 0.50000000 1.0
Mn Mn5 1 0.00000000 0.97088100 0.00000000 1.0
Mn Mn6 1 0.33456100 0.00042000 0.83537700 1.0
Mn Mn7 1 0.66742100 0.02024100 0.66586500 1.0
Mn Mn8 1 0.33257900 0.02024100 0.33413500 1.0
Mn Mn9 1 0.66543900 0.00042000 0.16462300 1.0
Mn Mn10 1 0.50000000 0.48241500 0.50000000 1.0
Mn Mn11 1 0.50000000 0.47088100 0.00000000 1.0
O O12 1 0.60035950 0.49726550 0.29580700 1.0
O O13 1 0.93679100 0.51193500 0.62801400 1.0
O O14 1 0.26882800 0.49218900 0.95823900 1.0
O O15 1 0.39964050 0.49726550 0.70419300 1.0
O O16 1 0.73117200 0.49218900 0.04176100 1.0
O O17 1 0.06320900 0.51193500 0.37198600 1.0
O O18 1 0.82641600 0.80727400 0.32741300 1.0
O O19 1 0.17358400 0.80727400 0.67258700 1.0
O O20 1 0.00000000 0.68546000 0.00000000 1.0
O O21 1 0.10035950 0.99726550 0.29580700 1.0
O O22 1 0.43679100 0.01193500 0.62801400 1.0
O O23 1 0.76882800 0.99218900 0.95823900 1.0
O O24 1 0.89964050 0.99726550 0.70419300 1.0
O O25 1 0.23117200 0.99218900 0.04176100 1.0
O O26 1 0.56320900 0.01193500 0.37198600 1.0
O O27 1 0.32641600 0.30727400 0.32741300 1.0
O O28 1 0.67358400 0.30727400 0.67258700 1.0
O O29 1 0.50000000 0.18546000 0.00000000 1.0
F F30 1 0.15873200 0.21434600 0.65735000 1.0
F F31 1 0.84126800 0.21434600 0.34265000 1.0
F F32 1 0.00000000 0.27390100 0.00000000 1.0
F F33 1 0.65873200 0.71434600 0.65735000 1.0
F F34 1 0.34126800 0.71434600 0.34265000 1.0
F F35 1 0.50000000 0.77390100 0.00000000 1.0
|
[
[
2.1327215531796964,
1.7262248883687017,
2.194865704372565
],
[
4.173836916760619,
3.543661458964533,
4.418899406616326
],
[
2.0375744168246808,
1.8181528657274455,
5.718905434538995
],
[
4.243694081876226,
3.431306187348821,
7.942939136782757
],
[
1.1819707889387758,
5.062583321760751,
5.068902420577661
],
[
1.2299794568455953,
5.003146285443932,
8.590329120577662
],
[
0.651666755409567,
0.5030813829052826,
5.270135843464827
],
[
2.7370103757271065,
2.3123758937316863,
3.9716897997860747
],
[
4.937567196137972,
3.921674619968549,
2.673601927437964
],
[
5.751009213080041,
4.621938138960774,
4.867668997690495
],
[
1.5073692201804845,
1.1510244380753585,
7.464202913717358
],
[
3.5435460932204363,
2.9638334329288187,
6.166115041369249
],
[
0.8035201503825902,
3.2655328198028033,
5.747173309361955
],
[
3.018421445852573,
5.0545597856461955,
4.390631531793366
],
[
2.418004600129144,
3.532314107311192,
8.590329120577662
],
[
5.391647176769012,
1.92254643965723,
4.451977270245128
],
[
3.3662547878821254,
0.2865901974790727,
5.685827570910195
],
[
4.131061592938482,
1.4114672866493196,
8.590329120577662
]
] |
[
[
5.2711363413645165,
0,
1.5474757205776613
],
[
1.1087756766497665,
5.153202385713524,
1.5474757205776613
],
[
0,
0,
7.0428534
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] |
[
1,
1,
1
] | -2.040228
| 0
| 0.056226
| 5
| 5
|
[
"F",
"Mn",
"O"
] |
mp-752530
|
mp-752530
|
Li2MnNi3O8
|
# generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73765597
_cell_length_b 5.86597992
_cell_length_c 5.74210402
_cell_angle_alpha 60.96046378
_cell_angle_beta 60.02622538
_cell_angle_gamma 60.72075930
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnNi3O8
_chemical_formula_sum 'Li2 Mn1 Ni3 O8'
_cell_volume 138.39430787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.00000000 1
Mn Mn2 1 0.99999900 0.00000400 0.49999500 1
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000100 1
Ni Ni5 1 0.50000000 0.00000000 0.00000100 1
O O6 1 0.74684400 0.79563100 0.21069100 1
O O7 1 0.25315600 0.20436800 0.78931000 1
O O8 1 0.23962800 0.79740900 0.22333600 1
O O9 1 0.76037200 0.20259100 0.77666500 1
O O10 1 0.74238400 0.78666400 0.75411300 1
O O11 1 0.21684700 0.78665300 0.75412100 1
O O12 1 0.78315400 0.21334800 0.24588000 1
O O13 1 0.25761600 0.21333600 0.24588700 1
|
# generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94824314
_cell_length_b 5.73765597
_cell_length_c 5.88906446
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.57144588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnNi3O8
_chemical_formula_sum 'Li4 Mn2 Ni6 O16'
_cell_volume 276.78861581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni11 1 0.25000000 0.25000000 0.00000000 1.0
O O12 1 0.24683850 0.00000000 0.20437300 1.0
O O13 1 0.25316150 0.50000000 0.79562700 1.0
O O14 1 0.23962700 0.50000000 0.20259500 1.0
O O15 1 0.26037300 0.00000000 0.79740500 1.0
O O16 1 0.97961100 0.73722800 0.21334000 1.0
O O17 1 0.97961100 0.26277200 0.21334000 1.0
O O18 1 0.52038900 0.23722800 0.78666000 1.0
O O19 1 0.52038900 0.76277200 0.78666000 1.0
O O20 1 0.74683850 0.50000000 0.20437300 1.0
O O21 1 0.75316150 0.00000000 0.79562700 1.0
O O22 1 0.73962700 0.00000000 0.20259500 1.0
O O23 1 0.76037300 0.50000000 0.79740500 1.0
O O24 1 0.47961100 0.23722800 0.21334000 1.0
O O25 1 0.47961100 0.76277200 0.21334000 1.0
O O26 1 0.02038900 0.73722800 0.78666000 1.0
O O27 1 0.02038900 0.26277200 0.78666000 1.0
|
[
[
8.283178316638065,
4.714155485892783,
5.757887987191381
],
[
5.78085306922771,
4.714155485892782,
4.354834593972319
],
[
4.141575523055173,
2.357101313723821,
1.4124557349599072
],
[
1.6392639109086786,
2.3570777429463914,
0.009401486356548316
],
[
3.27852954794003,
4.714150771737296,
0.018805760005178397
],
[
5.7808547953503835,
4.714150771737296,
1.4218532872443208
],
[
7.379899528068981,
3.720925352414546,
7.368931053308585
],
[
0.9032805146917551,
0.9932254193227511,
1.3219438151949567
],
[
4.86328754388813,
3.6613148562954323,
5.991309764828008
],
[
3.419892498872607,
1.0528359154418645,
2.6995709696554537
],
[
3.2909413272502013,
1.159149549959719,
6.012396410601689
],
[
5.665476623955701,
1.1591118367158308,
7.343742460992154
],
[
2.6177084234555297,
3.555038935021465,
1.3471469455662828
],
[
4.992236989387862,
3.5550059359330644,
2.678481536589691
]
] |
[
[
5.004650494820707,
0,
2.8060950544782846
],
[
3.2785278218173572,
4.714155485892783,
0.01880297271309663
],
[
0,
0,
5.865979919999999
]
] |
[
3,
3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.410448
| 0.1385
| 0.055115
| 12
| 12
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-3587
|
mp-3587
|
Sc(SiNi)2
|
# generated using pymatgen
data_Sc(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51863546
_cell_length_b 5.51863546
_cell_length_c 5.51863546
_cell_angle_alpha 139.69010089
_cell_angle_beta 139.69010089
_cell_angle_gamma 58.32413975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(SiNi)2
_chemical_formula_sum 'Sc1 Si2 Ni2'
_cell_volume 69.69815873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62014300 0.62014300 0.00000000 1
Si Si2 1 0.37985700 0.37985700 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Sc(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80300400
_cell_length_b 3.80300400
_cell_length_c 9.63824001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(SiNi)2
_chemical_formula_sum 'Sc2 Si4 Ni4'
_cell_volume 139.39631785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87985700 1.0
Si Si3 1 0.00000000 0.00000000 0.62014300 1.0
Si Si4 1 0.00000000 0.00000000 0.37985700 1.0
Si Si5 1 0.50000000 0.50000000 0.12014300 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.9157293882957875,
2.1938055342107803,
-0.29917494433442177
],
[
1.1734442189138201,
1.3437745629777396,
3.1970829519952324
],
[
0.5318181365949419,
2.65318507289139,
1.4489540037046242
],
[
2.557355470614666,
0.8843950242971299,
1.4489540039561861
]
] |
[
[
3.5701241376245285,
0,
-1.3103637259180323
],
[
-0.4809505304149201,
3.53758009718852,
-1.3103637264211567
],
[
0,
0,
5.51863546
]
] |
[
21,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.766897
| 0
| 0
| 139
| 139
|
[
"Sc",
"Si",
"Ni"
] |
mp-1107
|
mp-1107
|
Th7Rh3
|
# generated using pymatgen
data_Th7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03139843
_cell_length_b 10.03139843
_cell_length_c 6.27620500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000284
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Rh3
_chemical_formula_sum 'Th14 Rh6'
_cell_volume 546.95387081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666700 0.33333300 0.58125100 1
Th Th1 1 0.33333300 0.66666700 0.08125100 1
Th Th2 1 0.87172800 0.74345700 0.74609300 1
Th Th3 1 0.25654300 0.12827200 0.74609300 1
Th Th4 1 0.87172800 0.12827200 0.74609300 1
Th Th5 1 0.12827200 0.25654300 0.24609300 1
Th Th6 1 0.74345700 0.87172800 0.24609300 1
Th Th7 1 0.12827200 0.87172800 0.24609300 1
Th Th8 1 0.45870100 0.91740300 0.53882500 1
Th Th9 1 0.08259700 0.54129900 0.53882500 1
Th Th10 1 0.45870100 0.54129900 0.53882500 1
Th Th11 1 0.54129900 0.08259700 0.03882500 1
Th Th12 1 0.91740300 0.45870100 0.03882500 1
Th Th13 1 0.54129900 0.45870100 0.03882500 1
Rh Rh14 1 0.18476000 0.36952000 0.80174900 1
Rh Rh15 1 0.63048000 0.81524000 0.80174900 1
Rh Rh16 1 0.18476000 0.81524000 0.80174900 1
Rh Rh17 1 0.81524000 0.63048000 0.30174900 1
Rh Rh18 1 0.36952000 0.18476000 0.30174900 1
Rh Rh19 1 0.81524000 0.18476000 0.30174900 1
|
# generated using pymatgen
data_Th7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03139843
_cell_length_b 10.03139843
_cell_length_c 6.27620500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Rh3
_chemical_formula_sum 'Th14 Rh6'
_cell_volume 546.95388644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666667 0.33333333 0.58125100 1.0
Th Th1 1 0.33333333 0.66666667 0.08125100 1.0
Th Th2 1 0.87172850 0.74345700 0.74609300 1.0
Th Th3 1 0.25654300 0.12827150 0.74609300 1.0
Th Th4 1 0.87172850 0.12827150 0.74609300 1.0
Th Th5 1 0.12827150 0.25654300 0.24609300 1.0
Th Th6 1 0.74345700 0.87172850 0.24609300 1.0
Th Th7 1 0.12827150 0.87172850 0.24609300 1.0
Th Th8 1 0.45870150 0.91740300 0.53882500 1.0
Th Th9 1 0.08259700 0.54129850 0.53882500 1.0
Th Th10 1 0.45870150 0.54129850 0.53882500 1.0
Th Th11 1 0.54129850 0.08259700 0.03882500 1.0
Th Th12 1 0.91740300 0.45870150 0.03882500 1.0
Th Th13 1 0.54129850 0.45870150 0.03882500 1.0
Rh Rh14 1 0.18476000 0.36952000 0.80174900 1.0
Rh Rh15 1 0.63048000 0.81524000 0.80174900 1.0
Rh Rh16 1 0.18476000 0.81524000 0.80174900 1.0
Rh Rh17 1 0.81524000 0.63048000 0.30174900 1.0
Rh Rh18 1 0.36952000 0.18476000 0.30174900 1.0
Rh Rh19 1 0.81524000 0.18476000 0.30174900 1.0
|
[
[
2.628154567545001,
2.895815209082801,
5.015699358537889
],
[
5.766257067545002,
5.791630418165602,
2.8707577810990584e-7
],
[
1.5935723829350004,
1.1143560254984075,
8.101287207514666
],
[
1.5935723829350024,
6.458742263697215,
5.015704550841961
],
[
1.5935723829350004,
1.1143560254984075,
1.930121364355116
],
[
4.731674882935002,
7.573089601749996,
-3.0855875619009976
],
[
4.731674882935001,
2.228703363551187,
-0.000004905228293462718
],
[
4.731674882935002,
7.573089601749995,
3.085578281258551
],
[
2.894428840875001,
4.702505630583933,
1.8864297863483226
],
[
2.894428840875003,
7.969888680774567,
0.000005410745485929167
],
[
2.8944288408750016,
4.702505630583933,
-1.8864192887683977
],
[
6.032531340875002,
3.98493999666447,
3.129269859265346
],
[
6.032531340875,
0.7175569464738366,
5.0156942348681826
],
[
6.032531340875002,
3.98493999666447,
6.902118934382066
],
[
1.2442639174550016,
7.082353173157988,
-2.235597103056313
],
[
1.244263917455001,
3.2101849081808287,
1.5912036220147137e-7
],
[
1.2442639174550023,
7.082353173157988,
2.235597805163286
],
[
4.3823664174550006,
1.6050924540904143,
7.251296748669981
],
[
4.382366417455001,
5.477260719067573,
5.015699486493306
],
[
4.3823664174550006,
1.6050924540904143,
2.7801018404503814
]
] |
[
[
6.276205,
0,
3.843067182021307e-16
],
[
3.3260482402113035e-15,
8.687445627248403,
-5.015698784386331
],
[
0,
0,
10.03139843
]
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.579644
| 0
| 0
| 186
| 186
|
[
"Rh",
"Th"
] |
mp-1227788
|
mp-1227788
|
Ca2(TlPb)3
|
# generated using pymatgen
data_Ca2(TlPb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89693100
_cell_length_b 4.90359300
_cell_length_c 9.89023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2(TlPb)3
_chemical_formula_sum 'Ca2 Tl3 Pb3'
_cell_volume 237.48989950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74923000 1
Ca Ca1 1 0.00000000 0.00000000 0.25077000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.00000000 1
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1
Pb Pb5 1 0.50000000 0.50000000 0.74777800 1
Pb Pb6 1 0.50000000 0.50000000 0.25222200 1
Pb Pb7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca2(TlPb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89693100
_cell_length_b 4.90359300
_cell_length_c 9.89023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2(TlPb)3
_chemical_formula_sum 'Ca2 Tl3 Pb3'
_cell_volume 237.48989950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74923000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25077000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.74777800 1.0
Pb Pb6 1 0.50000000 0.50000000 0.25222200 1.0
Pb Pb7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
7.41006301674
],
[
0,
0,
2.48017498326
],
[
2.4484655,
0,
4.945119
],
[
-1.5012923679428417e-16,
2.4517965,
1.5012923679428417e-16
],
[
-1.5012923679428417e-16,
2.4517965,
4.945119
],
[
2.4484655,
2.4517965,
7.395702391164001
],
[
2.4484655,
2.4517965,
2.4945356088360002
],
[
2.4484655,
0,
1.499252718698862e-16
]
] |
[
[
4.896931,
0,
2.998505437397724e-16
],
[
-3.0025847358856834e-16,
4.903593,
3.0025847358856834e-16
],
[
0,
0,
9.890238
]
] |
[
20,
20,
81,
81,
81,
82,
82,
82
] |
[
1,
1,
1
] | -0.290839
| 0
| 0
| 47
| 47
|
[
"Ca",
"Pb",
"Tl"
] |
mp-31149
|
mp-31149
|
Ca3BiN
|
# generated using pymatgen
data_Ca3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91972900
_cell_length_b 4.91972900
_cell_length_c 4.91972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3BiN
_chemical_formula_sum 'Ca3 Bi1 N1'
_cell_volume 119.07580928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91972900
_cell_length_b 4.91972900
_cell_length_c 4.91972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3BiN
_chemical_formula_sum 'Ca3 Bi1 N1'
_cell_volume 119.07580928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.4598645,
0,
2.4598645
],
[
-1.5062325931306022e-16,
2.4598645,
2.4598645
],
[
2.4598645,
2.4598645,
3.0124651862612044e-16
],
[
0,
0,
0
],
[
2.4598645,
2.4598645,
2.4598645000000006
]
] |
[
[
4.919729,
0,
3.0124651862612044e-16
],
[
-3.0124651862612044e-16,
4.919729,
3.0124651862612044e-16
],
[
0,
0,
4.919729
]
] |
[
20,
20,
20,
83,
7
] |
[
1,
1,
1
] | -1.086056
| 0.7824
| 0
| 221
| 221
|
[
"Bi",
"Ca",
"N"
] |
mp-1638942
|
mp-1638942
|
CaLaCrWO6
|
# generated using pymatgen
data_CaLaCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57817602
_cell_length_b 5.70745600
_cell_length_c 7.88699239
_cell_angle_alpha 90.00161050
_cell_angle_beta 89.21354985
_cell_angle_gamma 89.99709202
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCrWO6
_chemical_formula_sum 'Ca2 La2 Cr2 W2 O12'
_cell_volume 251.07605372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48466600 0.45070000 0.74827600 1
Ca Ca1 1 0.98464900 0.04937800 0.24828200 1
La La2 1 0.01341800 0.95704800 0.75257700 1
La La3 1 0.51351400 0.54296700 0.25256200 1
Cr Cr4 1 0.50022900 0.00031700 0.49951400 1
Cr Cr5 1 0.00025000 0.49968300 0.99945800 1
W W6 1 0.49992300 0.00052500 0.00059100 1
W W7 1 0.99996500 0.49946700 0.50053800 1
O O8 1 0.08726900 0.47208500 0.24760200 1
O O9 1 0.58706500 0.02778100 0.74757200 1
O O10 1 0.20012800 0.21623600 0.94887400 1
O O11 1 0.70012200 0.28374700 0.44889100 1
O O12 1 0.20889600 0.20944300 0.54526900 1
O O13 1 0.70892500 0.29055300 0.04525200 1
O O14 1 0.29599400 0.70601400 0.95257100 1
O O15 1 0.79594200 0.79402400 0.45257200 1
O O16 1 0.30407500 0.71248500 0.55249100 1
O O17 1 0.80418100 0.78755500 0.05245600 1
O O18 1 0.40538500 0.97644400 0.25232000 1
O O19 1 0.90540400 0.52354900 0.75233000 1
|
# generated using pymatgen
data_CaLaCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57817602
_cell_length_b 5.70745600
_cell_length_c 9.59755022
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.74526920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCrWO6
_chemical_formula_sum 'Ca2 La2 Cr2 W2 O12'
_cell_volume 251.07605422
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23294200 0.79933900 0.74827600 1.0
Ca Ca1 1 0.23294200 0.20066100 0.24827600 1.0
La La2 1 0.76599500 0.29299100 0.75257700 1.0
La La3 1 0.76599500 0.70700900 0.25257700 1.0
Cr Cr4 1 0.99974300 0.24972200 0.49951400 1.0
Cr Cr5 1 0.99974300 0.75027800 0.99951400 1.0
W W6 1 0.50051400 0.24951400 0.00059100 1.0
W W7 1 0.50051400 0.75048600 0.50059100 1.0
O O8 1 0.33487100 0.77795400 0.24760200 1.0
O O9 1 0.33487100 0.22204600 0.74760200 1.0
O O10 1 0.14900200 0.03380300 0.94887400 1.0
O O11 1 0.14900200 0.96619700 0.44887400 1.0
O O12 1 0.75416500 0.04059600 0.54526900 1.0
O O13 1 0.75416500 0.95940400 0.04526900 1.0
O O14 1 0.24856500 0.54402500 0.95257100 1.0
O O15 1 0.24856500 0.45597500 0.45257100 1.0
O O16 1 0.85656600 0.53755400 0.55249100 1.0
O O17 1 0.85656600 0.46244600 0.05249100 1.0
O O18 1 0.65770500 0.27359500 0.25232000 1.0
O O19 1 0.65770500 0.72640500 0.75232000 1.0
|
[
[
2.8745133089207644,
3.135105575461158,
5.862278978635341
],
[
0.08590000455195441,
5.425633228392567,
1.9571754103259007
],
[
5.50282216731088,
0.24514664969453356,
5.860038858392204
],
[
2.7135823128428145,
2.608495733605934,
1.954780361928171
],
[
2.7878398024193807,
5.705646726731725,
3.9015588043134053
],
[
5.576402176680084,
2.8555372586892407,
7.8062526002402075
],
[
2.789546502769794,
5.704459575885747,
-0.03346656197208558
],
[
0.0003413257120364025,
2.856770069183142,
3.947817016750684
],
[
5.091048659941136,
3.0130516291090066,
1.883037038882995
],
[
2.3034909228726166,
5.548897155414657,
5.864634506820348
],
[
4.461635280677482,
4.473298536766318,
7.422645998398431
],
[
1.6728237675891842,
4.087982475406482,
3.5175548151871623
],
[
4.4127324236127,
4.5120692853082955,
4.240088841683174
],
[
1.6237217231431205,
4.049137529936632,
0.3347299988233734
],
[
3.9267852650779065,
1.6779121567586448,
7.459065562243769
],
[
1.1382243401598882,
1.1755989550540462,
3.5538413765723935
],
[
3.881710382112996,
1.6409792090455393,
4.30425532600946
],
[
1.0922719656559776,
1.2125204878551714,
0.3987613817352111
],
[
3.3165615545805287,
0.13444483330705098,
1.9445233308661924
],
[
0.5277625091940141,
2.719323114025203,
5.926454730609125
]
] |
[
[
5.577650544424627,
0,
-0.07656444594388134
],
[
0.0002919047155350015,
5.7074559902806445,
0.00016042818449964755
],
[
0,
0,
7.88699239
]
] |
[
20,
20,
57,
57,
24,
24,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.891958
| 2.1305
| 0.053281
| 7
| 7
|
[
"Ca",
"Cr",
"La",
"O",
"W"
] |
mp-1208217
|
mp-1208217
|
TiAsRu
|
# generated using pymatgen
data_TiAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49711664
_cell_length_b 7.49711664
_cell_length_c 7.49711664
_cell_angle_alpha 128.13360451
_cell_angle_beta 121.22599361
_cell_angle_gamma 82.18862140
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAsRu
_chemical_formula_sum 'Ti6 As6 Ru6'
_cell_volume 272.59878906
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.46678000 0.24742600 0.28064600 1
Ti Ti1 1 0.53322000 0.81386600 0.78064600 1
Ti Ti2 1 0.74947800 0.66461800 0.41513900 1
Ti Ti3 1 0.25052200 0.66566100 0.91513900 1
Ti Ti4 1 0.05489700 0.84610200 0.29120500 1
Ti Ti5 1 0.94510300 0.23630800 0.79120500 1
As As6 1 0.83553100 0.57934800 0.74821100 1
As As7 1 0.16446900 0.91267900 0.74381700 1
As As8 1 0.66886200 0.91267900 0.24821100 1
As As9 1 0.33113800 0.57934800 0.24381700 1
As As10 1 0.28279000 0.28377500 0.50098500 1
As As11 1 0.71721000 0.21819500 0.00098500 1
Ru Ru12 1 0.66389200 0.49595300 0.91049200 1
Ru Ru13 1 0.33610800 0.24660000 0.83206200 1
Ru Ru14 1 0.91453900 0.24660000 0.41049200 1
Ru Ru15 1 0.08546100 0.49595300 0.33206200 1
Ru Ru16 1 0.00000000 0.99764300 0.99764300 1
Ru Ru17 1 0.50000000 0.99764300 0.49764300 1
|
# generated using pymatgen
data_TiAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55732200
_cell_length_b 7.35776200
_cell_length_c 11.30008399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAsRu
_chemical_formula_sum 'Ti12 As12 Ru12'
_cell_volume 545.19757738
_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
Ti Ti0 1 0.53064600 0.75000000 0.71678000 1.0
Ti Ti1 1 0.03064600 0.75000000 0.78322000 1.0
Ti Ti2 1 0.66513950 0.75000000 0.99947850 1.0
Ti Ti3 1 0.16513950 0.75000000 0.50052150 1.0
Ti Ti4 1 0.04120500 0.25000000 0.80489700 1.0
Ti Ti5 1 0.54120500 0.25000000 0.69510300 1.0
Ti Ti6 1 0.03064600 0.25000000 0.21678000 1.0
Ti Ti7 1 0.53064600 0.25000000 0.28322000 1.0
Ti Ti8 1 0.16513950 0.25000000 0.49947850 1.0
Ti Ti9 1 0.66513950 0.25000000 0.00052150 1.0
Ti Ti10 1 0.54120500 0.75000000 0.30489700 1.0
Ti Ti11 1 0.04120500 0.75000000 0.19510300 1.0
As As12 1 0.74601400 0.00219700 0.83333400 1.0
As As13 1 0.24601400 0.49780300 0.66666600 1.0
As As14 1 0.24601400 0.00219700 0.66666600 1.0
As As15 1 0.74601400 0.49780300 0.83333400 1.0
As As16 1 0.75098500 0.75000000 0.53279000 1.0
As As17 1 0.25098500 0.75000000 0.96721000 1.0
As As18 1 0.24601400 0.50219700 0.33333400 1.0
As As19 1 0.74601400 0.99780300 0.16666600 1.0
As As20 1 0.74601400 0.50219700 0.16666600 1.0
As As21 1 0.24601400 0.99780300 0.33333400 1.0
As As22 1 0.25098500 0.25000000 0.03279000 1.0
As As23 1 0.75098500 0.25000000 0.46721000 1.0
Ru Ru24 1 0.87127650 0.03921550 0.62467650 1.0
Ru Ru25 1 0.37127650 0.46078450 0.87532350 1.0
Ru Ru26 1 0.37127650 0.03921550 0.87532350 1.0
Ru Ru27 1 0.87127650 0.46078450 0.62467650 1.0
Ru Ru28 1 0.99764300 0.00000000 0.00000000 1.0
Ru Ru29 1 0.99764300 0.50000000 0.00000000 1.0
Ru Ru30 1 0.37127650 0.53921550 0.12467650 1.0
Ru Ru31 1 0.87127650 0.96078450 0.37532350 1.0
Ru Ru32 1 0.87127650 0.53921550 0.37532350 1.0
Ru Ru33 1 0.37127650 0.96078450 0.12467650 1.0
Ru Ru34 1 0.49764300 0.50000000 0.50000000 1.0
Ru Ru35 1 0.49764300 0.00000000 0.50000000 1.0
|
[
[
3.8631907715855287,
3.287780294463532,
-0.012420309892648923
],
[
0.6395294393689758,
2.8781180110455105,
0.8556058121445832
],
[
3.4855685259508276,
1.5446931752927364,
-2.805584145333603
],
[
2.6033700477945865,
4.621205130216306,
2.8773998064609363
],
[
-0.2658493244120847,
5.827408986231513,
-1.1645260863250881
],
[
4.8931030032252085,
0.33848931927752973,
1.9471521915052032
],
[
5.0933343945997045,
1.0140991284087666,
-0.7120487964246963
],
[
1.9494486921740068,
5.151799177100276,
0.32003427343666496
],
[
2.835042581175549,
2.0417632330896534,
2.14114923537407
],
[
4.2077405055981645,
4.1241350724193895,
-2.533163758362101
],
[
0.02746090793473795,
4.422243923694141,
3.7902592138848363
],
[
1.1769209987476592,
1.743654381814902,
-1.343124327742212
],
[
0.8640858524401922,
2.072407747668033,
3.7070038314347435
],
[
1.7590269866836252,
4.093490557841009,
-1.9497763068328504
],
[
2.7746012975167194,
0.5269438350871083,
0.13864350801294073
],
[
-0.15148845839290062,
5.638954470421934,
1.618584016588953
],
[
5.883130148445686,
6.265993009871591e-17,
-2.860908162369548
],
[
5.005255166068757,
3.082949152754521,
-4.6661575735311
]
] |
[
[
5.897029446851916,
0,
-2.867667254087432
],
[
-1.7557499647538604,
6.165898305509042,
-3.6104988223231067
],
[
0,
0,
7.497116639999999
]
] |
[
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.716962
| 0
| 0
| 46
| 46
|
[
"As",
"Ru",
"Ti"
] |
mp-1091404
|
mp-1091404
|
UInRh
|
# generated using pymatgen
data_UInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24622394
_cell_length_b 7.24622394
_cell_length_c 4.16436000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999948
_symmetry_Int_Tables_number 1
_chemical_formula_structural UInRh
_chemical_formula_sum 'U3 In3 Rh3'
_cell_volume 189.36617355
_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
U U0 1 0.41802500 0.41802500 0.50000000 1
U U1 1 0.58197500 0.00000000 0.50000000 1
U U2 1 0.00000000 0.58197500 0.50000000 1
In In3 1 0.75325700 0.75325700 0.00000000 1
In In4 1 0.24674300 0.00000000 0.00000000 1
In In5 1 0.00000000 0.24674300 0.00000000 1
Rh Rh6 1 0.66666700 0.33333300 0.00000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24622394
_cell_length_b 7.24622394
_cell_length_c 4.16436000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UInRh
_chemical_formula_sum 'U3 In3 Rh3'
_cell_volume 189.36617240
_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
U U0 1 0.41802500 0.41802500 0.50000000 1.0
U U1 1 0.58197500 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.58197500 0.50000000 1.0
In In3 1 0.75325700 0.75325700 0.00000000 1.0
In In4 1 0.24674300 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.24674300 0.00000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0821800000000015,
3.6521340896730123,
-2.1085606218864656
],
[
2.082180000000001,
2.623279956760274,
1.514551357451119
],
[
2.08218,
4.551390240644612e-16,
4.217121177481499
],
[
5.928211241948022e-16,
1.5484144880590882,
-0.8939775308666732
],
[
1.8097642549032968e-15,
4.726999558374199,
2.729134410285406
],
[
4.16436,
3.0227863114370386e-16,
1.78795503362742
],
[
8.008617930326999e-16,
2.091804682144429,
3.6231119510153853
],
[
4.164360000000002,
4.183609364288858,
-3.7969232188835926e-8
],
[
2.08218,
0,
1.274967536124318e-16
]
] |
[
[
4.16436,
0,
2.549935072248636e-16
],
[
2.402585379098099e-15,
6.275414046433287,
-3.6231120269538484
],
[
0,
0,
7.24622394
]
] |
[
92,
92,
92,
49,
49,
49,
45,
45,
45
] |
[
1,
1,
1
] | -0.297808
| 0
| 0.039978
| 189
| 189
|
[
"In",
"Rh",
"U"
] |
mp-4531
|
mp-4531
|
NaNO3
|
# generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54322747
_cell_length_b 6.54322747
_cell_length_c 6.54322744
_cell_angle_alpha 46.13967122
_cell_angle_beta 46.13967122
_cell_angle_gamma 46.13967038
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNO3
_chemical_formula_sum 'Na2 N2 O6'
_cell_volume 132.88301883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.25000000 0.25000000 0.25000000 1
N N3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.00296300 0.49703700 0.25000000 1
O O5 1 0.25000000 0.00296300 0.49703700 1
O O6 1 0.49703700 0.25000000 0.00296300 1
O O7 1 0.75000000 0.99703700 0.50296300 1
O O8 1 0.50296300 0.75000000 0.99703700 1
O O9 1 0.99703700 0.50296300 0.75000000 1
|
# generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12796404
_cell_length_b 5.12796404
_cell_length_c 17.50532446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNO3
_chemical_formula_sum 'Na6 N6 O18'
_cell_volume 398.64905395
_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
Na Na0 1 0.66666667 0.33333333 0.33333333 1.0
Na Na1 1 1.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
Na Na3 1 0.66666667 0.33333333 0.83333333 1.0
Na Na4 1 0.00000000 1.00000000 0.00000000 1.0
Na Na5 1 0.33333333 0.66666667 0.16666667 1.0
N N6 1 0.33333333 0.66666667 0.41666667 1.0
N N7 1 0.00000000 0.00000000 0.25000000 1.0
N N8 1 0.00000000 0.00000000 0.75000000 1.0
N N9 1 0.66666667 0.33333333 0.58333333 1.0
N N10 1 0.66666667 0.33333333 0.08333333 1.0
N N11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.08629633 0.66666667 0.41666667 1.0
O O13 1 0.33333333 0.41962967 0.41666667 1.0
O O14 1 0.58037033 0.91370367 0.41666667 1.0
O O15 1 0.00000000 0.24703700 0.25000000 1.0
O O16 1 0.75296300 0.75296300 0.25000000 1.0
O O17 1 0.24703700 0.00000000 0.25000000 1.0
O O18 1 0.75296300 0.00000000 0.75000000 1.0
O O19 1 0.00000000 0.75296300 0.75000000 1.0
O O20 1 0.24703700 0.24703700 0.75000000 1.0
O O21 1 0.66666667 0.58037033 0.58333333 1.0
O O22 1 0.41962967 0.08629633 0.58333333 1.0
O O23 1 0.91370367 0.33333333 0.58333333 1.0
O O24 1 0.41962967 0.33333333 0.08333333 1.0
O O25 1 0.66666667 0.08629633 0.08333333 1.0
O O26 1 0.91370367 0.58037033 0.08333333 1.0
O O27 1 0.33333333 0.91370367 0.91666667 1.0
O O28 1 0.08629633 0.41962967 0.91666667 1.0
O O29 1 0.58037033 0.66666667 0.91666667 1.0
|
[
[
3.3244439835516006,
2.1522934791647694,
5.2810208046253395
],
[
0,
0,
0
],
[
1.6622219917758003,
1.0761467395823847,
2.6405104023126698
],
[
4.986665975327402,
3.228440218747154,
7.921531206938008
],
[
2.350677629290877,
0.012754491157530396,
2.64051040231267
],
[
0.49673350465362565,
1.0761467395823845,
2.1441125043480795
],
[
2.139254841382899,
2.1395389880072386,
3.136908300277259
],
[
6.152154462449577,
3.228440218747154,
8.417929104902598
],
[
4.5096331257203035,
2.1650479703223002,
7.425133308973418
],
[
4.298210337812326,
4.291832467172008,
7.921531206938008
]
] |
[
[
4.717870145452604,
0,
2.0094070846253387
],
[
1.9310178216505984,
4.304586958329539,
2.0094070846253387
],
[
0,
0,
6.54322744
]
] |
[
11,
11,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.367393
| 2.9609
| 0
| 167
| 167
|
[
"Na",
"N",
"O"
] |
mp-1147677
|
mp-1147677
|
Ca(Cu3O4)2
|
# generated using pymatgen
data_Ca(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56039247
_cell_length_b 6.56039247
_cell_length_c 6.56039247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Cu3O4)2
_chemical_formula_sum 'Ca1 Cu6 O8'
_cell_volume 199.65236809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 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
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.14524900 0.14524900 0.14524900 1
O O8 1 0.85475100 0.85475100 0.43574700 1
O O9 1 0.14524900 0.14524900 0.56425300 1
O O10 1 0.85475100 0.43574700 0.85475100 1
O O11 1 0.56425300 0.14524900 0.14524900 1
O O12 1 0.14524900 0.56425300 0.14524900 1
O O13 1 0.43574700 0.85475100 0.85475100 1
O O14 1 0.85475100 0.85475100 0.85475100 1
|
# generated using pymatgen
data_Ca(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27779601
_cell_length_b 9.27779601
_cell_length_c 9.27779601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Cu3O4)2
_chemical_formula_sum 'Ca4 Cu24 O32'
_cell_volume 798.60947380
_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 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.25000000 0.75000000 1.0
Cu Cu5 1 0.75000000 0.00000000 0.25000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu8 1 0.75000000 0.00000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu13 1 0.00000000 0.75000000 0.75000000 1.0
Cu Cu14 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu15 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu16 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu17 1 0.25000000 0.00000000 0.75000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu19 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.00000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu22 1 0.50000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.50000000 0.25000000 1.0
Cu Cu24 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu25 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu26 1 0.25000000 0.50000000 0.75000000 1.0
Cu Cu27 1 0.25000000 0.25000000 0.00000000 1.0
O O28 1 0.64524900 0.14524900 0.64524900 1.0
O O29 1 0.85475100 0.14524900 0.14524900 1.0
O O30 1 0.64524900 0.35475100 0.85475100 1.0
O O31 1 0.64524900 0.14524900 0.35475100 1.0
O O32 1 0.85475100 0.14524900 0.85475100 1.0
O O33 1 0.85475100 0.35475100 0.64524900 1.0
O O34 1 0.64524900 0.35475100 0.14524900 1.0
O O35 1 0.85475100 0.35475100 0.35475100 1.0
O O36 1 0.64524900 0.64524900 0.14524900 1.0
O O37 1 0.85475100 0.64524900 0.64524900 1.0
O O38 1 0.64524900 0.85475100 0.35475100 1.0
O O39 1 0.64524900 0.64524900 0.85475100 1.0
O O40 1 0.85475100 0.64524900 0.35475100 1.0
O O41 1 0.85475100 0.85475100 0.14524900 1.0
O O42 1 0.64524900 0.85475100 0.64524900 1.0
O O43 1 0.85475100 0.85475100 0.85475100 1.0
O O44 1 0.14524900 0.14524900 0.14524900 1.0
O O45 1 0.35475100 0.14524900 0.64524900 1.0
O O46 1 0.14524900 0.35475100 0.35475100 1.0
O O47 1 0.14524900 0.14524900 0.85475100 1.0
O O48 1 0.35475100 0.14524900 0.35475100 1.0
O O49 1 0.35475100 0.35475100 0.14524900 1.0
O O50 1 0.14524900 0.35475100 0.64524900 1.0
O O51 1 0.35475100 0.35475100 0.85475100 1.0
O O52 1 0.14524900 0.64524900 0.64524900 1.0
O O53 1 0.35475100 0.64524900 0.14524900 1.0
O O54 1 0.14524900 0.85475100 0.85475100 1.0
O O55 1 0.14524900 0.64524900 0.35475100 1.0
O O56 1 0.35475100 0.64524900 0.85475100 1.0
O O57 1 0.35475100 0.85475100 0.64524900 1.0
O O58 1 0.14524900 0.85475100 0.14524900 1.0
O O59 1 0.35475100 0.85475100 0.35475100 1.0
|
[
[
0,
0,
0
],
[
1.8938221792720458,
5.3565380212989995,
6.560392470000001
],
[
0.9469110896360229,
2.6782690106494997,
1.6400981175000005
],
[
0.9469110896360227,
2.6782690106494993,
4.9202943525
],
[
3.787644358544094,
2.6782690106494997,
3.280196235
],
[
4.734555448180117,
5.3565380212989995,
8.200490587500001
],
[
2.840733268908071,
2.56344644017049e-16,
1.6400981175
],
[
4.094428401008731,
4.578506230243342,
9.840588705
],
[
1.8938221792720473,
3.022442648132024,
3.280196235000002
],
[
5.68146653781614,
2.334095373166975,
9.840588705
],
[
1.1003031108683432,
0.7780317910556581,
1.9057808917500612
],
[
6.474985606219845,
4.578506230243342,
8.46617336175006
],
[
6.474985606219845,
4.578506230243342,
11.215004048249941
],
[
1.1003031108683434,
0.7780317910556588,
4.654611578249941
],
[
3.4808603160794567,
0.7780317910556588,
3.280196235000001
]
] |
[
[
5.681466537816142,
0,
3.2801962349999996
],
[
1.8938221792720458,
5.3565380212989995,
3.280196235000001
],
[
0,
0,
6.56039247
]
] |
[
20,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.270263
| 0
| 0.030675
| 225
| 225
|
[
"Ca",
"Cu",
"O"
] |
mp-1185017
|
mp-1185017
|
Li2PrGa
|
# generated using pymatgen
data_Li2PrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81596994
_cell_length_b 4.81596994
_cell_length_c 4.81596994
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PrGa
_chemical_formula_sum 'Li2 Pr1 Ga1'
_cell_volume 78.98348708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2PrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81081001
_cell_length_b 6.81081001
_cell_length_c 6.81081001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PrGa
_chemical_formula_sum 'Li8 Pr4 Ga4'
_cell_volume 315.93394904
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.170752311902219,
2.94916724239553,
7.223954909999999
],
[
1.3902507706340732,
0.9830557474651775,
2.4079849699999993
],
[
0,
0,
0
],
[
2.7805015412681464,
1.9661114949303533,
4.815969939999999
]
] |
[
[
4.170752311902219,
0,
2.4079849699999993
],
[
1.3902507706340723,
3.9322229898607066,
2.4079849699999993
],
[
0,
0,
4.81596994
]
] |
[
3,
3,
59,
31
] |
[
1,
1,
1
] | -0.275957
| 0.0693
| 0.013628
| 225
| 225
|
[
"Ga",
"Li",
"Pr"
] |
mp-505791
|
mp-505791
|
ReH8(Br3N)2
|
# generated using pymatgen
data_ReH8(Br3N)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39211975
_cell_length_b 7.39211975
_cell_length_c 7.39211975
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReH8(Br3N)2
_chemical_formula_sum 'Re1 H8 Br6 N2'
_cell_volume 285.62221490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.07867600 0.30710800 0.30710800 1
H H2 1 0.69289200 0.69289200 0.92132400 1
H H3 1 0.69289200 0.69289200 0.69289200 1
H H4 1 0.69289200 0.92132400 0.69289200 1
H H5 1 0.30710800 0.07867600 0.30710800 1
H H6 1 0.30710800 0.30710800 0.07867600 1
H H7 1 0.30710800 0.30710800 0.30710800 1
H H8 1 0.92132400 0.69289200 0.69289200 1
Br Br9 1 0.75900500 0.75900500 0.24099500 1
Br Br10 1 0.24099500 0.75900500 0.75900500 1
Br Br11 1 0.75900500 0.24099500 0.24099500 1
Br Br12 1 0.75900500 0.24099500 0.75900500 1
Br Br13 1 0.24099500 0.75900500 0.24099500 1
Br Br14 1 0.24099500 0.24099500 0.75900500 1
N N15 1 0.25000000 0.25000000 0.25000000 1
N N16 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ReH8(Br3N)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45403601
_cell_length_b 10.45403601
_cell_length_c 10.45403601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReH8(Br3N)2
_chemical_formula_sum 'Re4 H32 Br24 N8'
_cell_volume 1142.48886129
_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
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
Re Re1 1 0.00000000 0.50000000 0.50000000 1.0
Re Re2 1 0.50000000 0.00000000 0.50000000 1.0
Re Re3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.69289200 0.30710800 0.69289200 1.0
H H5 1 0.69289200 0.30710800 0.30710800 1.0
H H6 1 0.69289200 0.19289200 0.19289200 1.0
H H7 1 0.80710800 0.30710800 0.19289200 1.0
H H8 1 0.69289200 0.19289200 0.80710800 1.0
H H9 1 0.80710800 0.19289200 0.69289200 1.0
H H10 1 0.80710800 0.30710800 0.80710800 1.0
H H11 1 0.80710800 0.19289200 0.30710800 1.0
H H12 1 0.69289200 0.80710800 0.19289200 1.0
H H13 1 0.69289200 0.80710800 0.80710800 1.0
H H14 1 0.69289200 0.69289200 0.69289200 1.0
H H15 1 0.80710800 0.80710800 0.69289200 1.0
H H16 1 0.69289200 0.69289200 0.30710800 1.0
H H17 1 0.80710800 0.69289200 0.19289200 1.0
H H18 1 0.80710800 0.80710800 0.30710800 1.0
H H19 1 0.80710800 0.69289200 0.80710800 1.0
H H20 1 0.19289200 0.30710800 0.19289200 1.0
H H21 1 0.19289200 0.30710800 0.80710800 1.0
H H22 1 0.19289200 0.19289200 0.69289200 1.0
H H23 1 0.30710800 0.30710800 0.69289200 1.0
H H24 1 0.19289200 0.19289200 0.30710800 1.0
H H25 1 0.30710800 0.19289200 0.19289200 1.0
H H26 1 0.30710800 0.30710800 0.30710800 1.0
H H27 1 0.30710800 0.19289200 0.80710800 1.0
H H28 1 0.19289200 0.80710800 0.69289200 1.0
H H29 1 0.19289200 0.80710800 0.30710800 1.0
H H30 1 0.19289200 0.69289200 0.19289200 1.0
H H31 1 0.30710800 0.80710800 0.19289200 1.0
H H32 1 0.19289200 0.69289200 0.80710800 1.0
H H33 1 0.30710800 0.69289200 0.69289200 1.0
H H34 1 0.30710800 0.80710800 0.80710800 1.0
H H35 1 0.30710800 0.69289200 0.30710800 1.0
Br Br36 1 0.75900500 0.00000000 0.00000000 1.0
Br Br37 1 0.00000000 0.75900500 0.00000000 1.0
Br Br38 1 0.00000000 0.24099500 0.00000000 1.0
Br Br39 1 0.00000000 0.50000000 0.25900500 1.0
Br Br40 1 0.00000000 0.50000000 0.74099500 1.0
Br Br41 1 0.74099500 0.50000000 0.00000000 1.0
Br Br42 1 0.75900500 0.50000000 0.50000000 1.0
Br Br43 1 0.00000000 0.25900500 0.50000000 1.0
Br Br44 1 0.00000000 0.74099500 0.50000000 1.0
Br Br45 1 0.00000000 0.00000000 0.75900500 1.0
Br Br46 1 0.00000000 0.00000000 0.24099500 1.0
Br Br47 1 0.74099500 0.00000000 0.50000000 1.0
Br Br48 1 0.25900500 0.00000000 0.50000000 1.0
Br Br49 1 0.50000000 0.75900500 0.50000000 1.0
Br Br50 1 0.50000000 0.24099500 0.50000000 1.0
Br Br51 1 0.50000000 0.50000000 0.75900500 1.0
Br Br52 1 0.50000000 0.50000000 0.24099500 1.0
Br Br53 1 0.24099500 0.50000000 0.50000000 1.0
Br Br54 1 0.25900500 0.50000000 0.00000000 1.0
Br Br55 1 0.50000000 0.25900500 0.00000000 1.0
Br Br56 1 0.50000000 0.74099500 0.00000000 1.0
Br Br57 1 0.50000000 0.00000000 0.25900500 1.0
Br Br58 1 0.50000000 0.00000000 0.74099500 1.0
Br Br59 1 0.24099500 0.00000000 0.00000000 1.0
N N60 1 0.75000000 0.25000000 0.75000000 1.0
N N61 1 0.75000000 0.25000000 0.25000000 1.0
N N62 1 0.75000000 0.75000000 0.25000000 1.0
N N63 1 0.75000000 0.75000000 0.75000000 1.0
N N64 1 0.25000000 0.25000000 0.25000000 1.0
N N65 1 0.25000000 0.25000000 0.75000000 1.0
N N66 1 0.25000000 0.75000000 0.75000000 1.0
N N67 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
5.914307612033857,
4.182047018492357,
11.932477974366
],
[
2.1339211637722246,
0.47486005211043775,
3.696059875
],
[
1.1590094052065922,
1.8535934831909602,
3.6960598750000004
],
[
2.621377043055041,
1.8535934831909602,
4.540358224365999
],
[
5.914307612033857,
4.182047018492357,
10.243881275634001
],
[
6.401763491316673,
5.560780449572879,
11.088179625
],
[
7.376675249882307,
4.182047018492357,
11.088179625
],
[
2.6213770430550407,
1.8535934831909588,
2.851761525634
],
[
6.47862733163575,
4.581081318980145,
7.39211975
],
[
5.373234829590099,
1.4545591827031712,
9.30671572584875
],
[
3.1624498254987983,
4.581081318980146,
5.4775237741512495
],
[
5.373234829590099,
1.4545591827031712,
5.47752377415125
],
[
3.1624498254987983,
4.581081318980146,
9.306715725848749
],
[
2.057057323453149,
1.4545591827031699,
7.39211975
],
[
6.401763491316674,
4.526730376262487,
11.088179625
],
[
2.1339211637722246,
1.5089101254208297,
3.6960598749999987
]
] |
[
[
6.401763491316673,
0,
3.696059875000001
],
[
2.1339211637722246,
6.035640501683316,
3.6960598750000004
],
[
0,
0,
7.392119749999999
]
] |
[
75,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
35,
35,
35,
35,
7,
7
] |
[
1,
1,
1
] | -0.709615
| 0.9004
| 0
| 225
| 225
|
[
"Br",
"H",
"N",
"Re"
] |
mp-1215497
|
mp-1215497
|
Zn3Ag
|
# generated using pymatgen
data_Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88932984
_cell_length_b 2.88932984
_cell_length_c 8.70293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ag
_chemical_formula_sum 'Zn3 Ag1'
_cell_volume 62.92028543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.66666700 0.33333300 0.50000000 1
Zn Zn1 1 0.33333300 0.66666700 0.25691600 1
Zn Zn2 1 0.33333300 0.66666700 0.74308400 1
Ag Ag3 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88932984
_cell_length_b 2.88932984
_cell_length_c 8.70293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ag
_chemical_formula_sum 'Zn3 Ag1'
_cell_volume 62.92028298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.66666667 0.33333333 0.50000000 1.0
Zn Zn1 1 0.33333333 0.66666667 0.25691600 1.0
Zn Zn2 1 0.33333333 0.66666667 0.74308400 1.0
Ag Ag3 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
-3.1661099675506657e-16,
1.6681553308967674,
4.351468
],
[
1.4446649979548851,
0.8340776654483837,
6.467012494624001
],
[
1.4446649979548851,
0.8340776654483837,
2.2359235053760007
],
[
-3.1661099675506657e-16,
1.6681553308967674,
8.702936
]
] |
[
[
2.8893299959097707,
0,
8.184805739983942e-16
],
[
-1.444664997954886,
2.502232996345151,
1.769204270118467e-16
],
[
0,
0,
8.702936
]
] |
[
30,
30,
30,
47
] |
[
1,
1,
1
] | -0.028072
| 0
| 0.015228
| 187
| 187
|
[
"Ag",
"Zn"
] |
mp-1296971
|
mp-1296971
|
MgFe2O3
|
# generated using pymatgen
data_MgFe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21674900
_cell_length_b 6.97333829
_cell_length_c 4.42991200
_cell_angle_alpha 90.00106631
_cell_angle_beta 90.00189596
_cell_angle_gamma 72.40069334
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2O3
_chemical_formula_sum 'Mg2 Fe4 O6'
_cell_volume 124.16381063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99998700 0.00000200 0.00000000 1
Mg Mg1 1 0.50001200 0.99999800 0.50000000 1
Fe Fe2 1 0.83421600 0.33156300 0.50000300 1
Fe Fe3 1 0.66578300 0.66843700 0.99999800 1
Fe Fe4 1 0.33424000 0.33156100 0.00000500 1
Fe Fe5 1 0.16576100 0.66843900 0.49999600 1
O O6 1 0.49999200 0.99999300 0.00000000 1
O O7 1 0.00000800 0.00000700 0.50000000 1
O O8 1 0.83712100 0.32574900 0.00000000 1
O O9 1 0.33710400 0.32574200 0.50000000 1
O O10 1 0.16289700 0.67425800 0.99999900 1
O O11 1 0.66287800 0.67425100 0.50000000 1
|
# generated using pymatgen
data_MgFe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21674900
_cell_length_b 4.42991200
_cell_length_c 13.29389299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2O3
_chemical_formula_sum 'Mg4 Fe8 O12'
_cell_volume 248.32762122
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.66578100 1.0
Fe Fe5 1 0.50000000 0.50000000 0.83421900 1.0
Fe Fe6 1 0.00000000 0.00000000 0.16578100 1.0
Fe Fe7 1 0.50000000 0.00000000 0.33421900 1.0
Fe Fe8 1 0.50000000 0.50000000 0.16578100 1.0
Fe Fe9 1 0.00000000 0.50000000 0.33421900 1.0
Fe Fe10 1 0.50000000 0.00000000 0.66578100 1.0
Fe Fe11 1 0.00000000 0.00000000 0.83421900 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.50000000 0.66287275 1.0
O O14 1 0.00000000 0.50000000 0.83712725 1.0
O O15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.16287275 1.0
O O17 1 0.00000000 0.00000000 0.33712725 1.0
O O18 1 0.50000000 0.50000000 0.00000000 1.0
O O19 1 0.00000000 0.50000000 0.16287275 1.0
O O20 1 0.50000000 0.50000000 0.33712725 1.0
O O21 1 0.50000000 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.00000000 0.66287275 1.0
O O23 1 0.50000000 0.00000000 0.83712725 1.0
|
[
[
-0.00007538375132024324,
4.429911997394103,
6.973258474513868
],
[
2.009578561575155,
2.2149559986970515,
0.6374420732141259
],
[
0.6662852793700548,
2.2149427089610594,
4.872565614821245
],
[
1.3433455342886491,
0.000008859823994059338,
2.7382173763995894
],
[
2.675815608625792,
4.429889847834116,
5.509992388568709
],
[
3.353060754570148,
2.2149737183450404,
3.3756749050517243
],
[
2.0095951313460185,
4.429911997394103,
0.6374612175862929
],
[
4.01928525110351,
2.2149559986970515,
8.248207350920994
],
[
0.6545451586777903,
4.429911997394103,
4.909363595882626
],
[
2.664367918015673,
2.2149559986970515,
5.5469599533081775
],
[
3.364636080632227,
0.000004429911998013307,
3.3387897835577673
],
[
1.3549580191460444,
2.2149559986970515,
2.7013369518453665
]
] |
[
[
4.019381224006918,
0,
1.274969295748588
],
[
-0.00012763570723249698,
4.429911997394103,
-0.0000824434103977042
],
[
0,
0,
6.97333829
]
] |
[
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.986109
| 1.9956
| 0.019364
| 69
| 69
|
[
"Fe",
"Mg",
"O"
] |
mp-1205902
|
mp-1205902
|
Li5(CuGe)2
|
# generated using pymatgen
data_Li5(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22795437
_cell_length_b 4.22795437
_cell_length_c 8.05607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5(CuGe)2
_chemical_formula_sum 'Li5 Cu2 Ge2'
_cell_volume 124.71380475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.11414000 1
Li Li1 1 0.66666700 0.33333300 0.88586000 1
Li Li2 1 0.33333300 0.66666700 0.43133100 1
Li Li3 1 0.66666700 0.33333300 0.56866900 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.30808300 1
Cu Cu6 1 0.00000000 0.00000000 0.69191700 1
Ge Ge7 1 0.33333300 0.66666700 0.75892900 1
Ge Ge8 1 0.66666700 0.33333300 0.24107100 1
|
# generated using pymatgen
data_Li5(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22795437
_cell_length_b 4.22795437
_cell_length_c 8.05607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5(CuGe)2
_chemical_formula_sum 'Li5 Cu2 Ge2'
_cell_volume 124.71381193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11414000 1.0
Li Li1 1 0.66666667 0.33333333 0.88586000 1.0
Li Li2 1 0.33333333 0.66666667 0.43133100 1.0
Li Li3 1 0.66666667 0.33333333 0.56866900 1.0
Li Li4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.30808300 1.0
Cu Cu6 1 0.00000000 0.00000000 0.69191700 1.0
Ge Ge7 1 0.33333333 0.66666667 0.75892900 1.0
Ge Ge8 1 0.66666667 0.33333333 0.24107100 1.0
|
[
[
2.1139769987154415,
1.2205053326709552,
7.136551941920001
],
[
-8.245086085844744e-17,
2.4410106653419104,
0.9195200580799999
],
[
2.1139769987154415,
1.2205053326709552,
4.581238408168001
],
[
-8.245086085844744e-17,
2.4410106653419104,
3.474833591832
],
[
0,
0,
0
],
[
0,
0,
5.574133170024
],
[
0,
0,
2.481938829976
],
[
2.1139769987154415,
1.2205053326709552,
1.9420853331120003
],
[
-8.245086085844744e-17,
2.4410106653419104,
6.1139866668880005
]
] |
[
[
4.227953997430883,
0,
1.1976818914955468e-15
],
[
-2.1139769987154415,
3.6615159980128653,
2.588875393080782e-16
],
[
0,
0,
8.056072
]
] |
[
3,
3,
3,
3,
3,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.306519
| 0
| 0
| 164
| 164
|
[
"Cu",
"Ge",
"Li"
] |
mp-1077182
|
mp-1077182
|
NdSiGe
|
# generated using pymatgen
data_NdSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21926237
_cell_length_b 8.21926237
_cell_length_c 8.21926237
_cell_angle_alpha 150.87082209
_cell_angle_beta 150.74786056
_cell_angle_gamma 41.75474694
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiGe
_chemical_formula_sum 'Nd2 Si2 Ge2'
_cell_volume 131.77474603
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62948400 0.37948400 0.25000000 1
Nd Nd1 1 0.37051600 0.62051600 0.75000000 1
Si Si2 1 0.21353100 0.96353100 0.25000000 1
Si Si3 1 0.78646900 0.03646900 0.75000000 1
Ge Ge4 1 0.04954900 0.79954900 0.25000000 1
Ge Ge5 1 0.95045100 0.20045100 0.75000000 1
|
# generated using pymatgen
data_NdSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13381600
_cell_length_b 4.15088600
_cell_length_c 15.35925800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiGe
_chemical_formula_sum 'Nd4 Si4 Ge4'
_cell_volume 263.54949206
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.75000000 0.12051600 1.0
Nd Nd1 1 0.00000000 0.75000000 0.37948400 1.0
Nd Nd2 1 0.00000000 0.25000000 0.62051600 1.0
Nd Nd3 1 0.50000000 0.25000000 0.87948400 1.0
Si Si4 1 0.00000000 0.25000000 0.03646900 1.0
Si Si5 1 0.50000000 0.25000000 0.46353100 1.0
Si Si6 1 0.50000000 0.75000000 0.53646900 1.0
Si Si7 1 0.00000000 0.75000000 0.96353100 1.0
Ge Ge8 1 0.00000000 0.25000000 0.20045100 1.0
Ge Ge9 1 0.50000000 0.25000000 0.29954900 1.0
Ge Ge10 1 0.50000000 0.75000000 0.70045100 1.0
Ge Ge11 1 0.00000000 0.75000000 0.79954900 1.0
|
[
[
2.3817670317858726,
1.4847060731755628,
0.947704487529029
],
[
1.346879799207233,
2.522424720570356,
5.183883358896744
],
[
-0.06826602313657637,
3.151484148226559,
-0.2627428973572905
],
[
3.7969128541296824,
0.8556466455193599,
6.394330743783063
],
[
0.5431649415033349,
3.808581470046602,
2.090538222832641
],
[
3.1854818894897705,
0.19854932369931635,
4.041049623593131
]
] |
[
[
4.000974890214525,
0,
-1.0395357850407314
],
[
-0.272328059221419,
4.007130793745919,
-1.0481387385334953
],
[
0,
0,
8.21926237
]
] |
[
60,
60,
14,
14,
32,
32
] |
[
1,
1,
1
] | -0.573133
| 0
| 0.045273
| 74
| 74
|
[
"Ge",
"Nd",
"Si"
] |
mp-1111220
|
mp-1111220
|
K2NaYI6
|
# generated using pymatgen
data_K2NaYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68972574
_cell_length_b 8.68972574
_cell_length_c 8.68972574
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaYI6
_chemical_formula_sum 'K2 Na1 Y1 I6'
_cell_volume 463.98422142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75456900 0.24543100 0.24543100 1
I I5 1 0.24543100 0.24543100 0.75456900 1
I I6 1 0.24543100 0.75456900 0.75456900 1
I I7 1 0.24543100 0.75456900 0.24543100 1
I I8 1 0.75456900 0.24543100 0.75456900 1
I I9 1 0.75456900 0.75456900 0.24543100 1
|
# generated using pymatgen
data_K2NaYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28912799
_cell_length_b 12.28912799
_cell_length_c 12.28912799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaYI6
_chemical_formula_sum 'K8 Na4 Y4 I24'
_cell_volume 1855.93688332
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24543100 0.00000000 1.0
I I17 1 0.74543100 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75456900 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74543100 1.0
I I20 1 0.00000000 0.50000000 0.25456900 1.0
I I21 1 0.75456900 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74543100 0.50000000 1.0
I I23 1 0.74543100 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25456900 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24543100 1.0
I I26 1 0.00000000 0.00000000 0.75456900 1.0
I I27 1 0.75456900 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24543100 0.50000000 1.0
I I29 1 0.24543100 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75456900 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24543100 1.0
I I32 1 0.50000000 0.50000000 0.75456900 1.0
I I33 1 0.25456900 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74543100 0.00000000 1.0
I I35 1 0.24543100 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25456900 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74543100 1.0
I I38 1 0.50000000 0.00000000 0.25456900 1.0
I I39 1 0.25456900 0.50000000 0.00000000 1.0
|
[
[
2.508507747586509,
1.7737828389774117,
4.344862869999999
],
[
7.525523242759528,
5.32134851693224,
13.034588609999997
],
[
5.017015495173018,
3.5475656779548275,
8.689725739999998
],
[
0,
0,
0
],
[
3.7398388775823177,
5.353766172097391,
6.477590948093939
],
[
2.4626622599916184,
1.7413651838122626,
8.689725739999998
],
[
6.294192112763721,
1.7413651838122617,
10.901860531906058
],
[
3.7398388775823177,
5.353766172097391,
10.901860531906058
],
[
6.294192112763721,
1.7413651838122617,
6.477590948093939
],
[
7.57136873035442,
5.353766172097391,
8.689725739999998
]
] |
[
[
7.52552324275953,
0,
4.344862869999999
],
[
2.508507747586508,
7.095131355909653,
4.34486287
],
[
0,
0,
8.689725739999998
]
] |
[
19,
19,
11,
39,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.589593
| 3.1355
| 0.063168
| 225
| 225
|
[
"I",
"K",
"Na",
"Y"
] |
mp-574663
|
mp-574663
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 31.13740297
_cell_length_b 31.13740297
_cell_length_c 31.13740332
_cell_angle_alpha 8.01258996
_cell_angle_beta 8.01258996
_cell_angle_gamma 8.01258961
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd4 I8'
_cell_volume 508.80639649
_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
Cd Cd0 1 0.89574600 0.89574600 0.89574600 1
Cd Cd1 1 0.47908800 0.47908800 0.47908800 1
Cd Cd2 1 0.64595500 0.64595500 0.64595500 1
Cd Cd3 1 0.06251400 0.06251400 0.06251400 1
I I4 1 0.83076600 0.83076600 0.83076600 1
I I5 1 0.12738900 0.12738900 0.12738900 1
I I6 1 0.74755400 0.74755400 0.74755400 1
I I7 1 0.58078700 0.58078700 0.58078700 1
I I8 1 0.37746900 0.37746900 0.37746900 1
I I9 1 0.29428300 0.29428300 0.29428300 1
I I10 1 0.99765000 0.99765000 0.99765000 1
I I11 1 0.21069900 0.21069900 0.21069900 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35089611
_cell_length_b 4.35089611
_cell_length_c 93.10773301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd12 I24'
_cell_volume 1526.41916540
_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
Cd Cd0 1 0.00000000 0.00000000 0.10425400 1.0
Cd Cd1 1 0.33333333 0.66666667 0.18757867 1.0
Cd Cd2 1 0.33333333 0.66666667 0.02071167 1.0
Cd Cd3 1 0.66666667 0.33333333 0.27081933 1.0
Cd Cd4 1 0.66666667 0.33333333 0.43758733 1.0
Cd Cd5 1 0.00000000 0.00000000 0.52091200 1.0
Cd Cd6 1 0.00000000 0.00000000 0.35404500 1.0
Cd Cd7 1 0.33333333 0.66666667 0.60415267 1.0
Cd Cd8 1 0.33333333 0.66666667 0.77092067 1.0
Cd Cd9 1 0.66666667 0.33333333 0.85424533 1.0
Cd Cd10 1 0.66666667 0.33333333 0.68737833 1.0
Cd Cd11 1 0.00000000 0.00000000 0.93748600 1.0
I I12 1 0.00000000 0.00000000 0.16923400 1.0
I I13 1 0.66666667 0.33333333 0.20594433 1.0
I I14 1 0.00000000 0.00000000 0.25244600 1.0
I I15 1 0.33333333 0.66666667 0.08587967 1.0
I I16 1 0.33333333 0.66666667 0.28919767 1.0
I I17 1 0.66666667 0.33333333 0.03905033 1.0
I I18 1 0.00000000 0.00000000 0.00235000 1.0
I I19 1 0.66666667 0.33333333 0.12263433 1.0
I I20 1 0.66666667 0.33333333 0.50256733 1.0
I I21 1 0.33333333 0.66666667 0.53927767 1.0
I I22 1 0.66666667 0.33333333 0.58577933 1.0
I I23 1 0.00000000 0.00000000 0.41921300 1.0
I I24 1 0.00000000 0.00000000 0.62253100 1.0
I I25 1 0.33333333 0.66666667 0.37238367 1.0
I I26 1 0.66666667 0.33333333 0.33568333 1.0
I I27 1 0.33333333 0.66666667 0.45596767 1.0
I I28 1 0.33333333 0.66666667 0.83590067 1.0
I I29 1 0.00000000 0.00000000 0.87261100 1.0
I I30 1 0.33333333 0.66666667 0.91911267 1.0
I I31 1 0.66666667 0.33333333 0.75254633 1.0
I I32 1 0.66666667 0.33333333 0.95586433 1.0
I I33 1 0.00000000 0.00000000 0.70571700 1.0
I I34 1 0.33333333 0.66666667 0.66901667 1.0
I I35 1 0.00000000 0.00000000 0.78930100 1.0
|
[
[
5.82212650689851,
3.372398412471822,
10.283174963787404
],
[
3.1139529999988764,
1.8037207094804784,
17.813404503383705
],
[
4.198547052137131,
2.4319590782746845,
2.327437853559981
],
[
0.40632547223459936,
0.2353592584920987,
25.335838486047926
],
[
5.399772647190216,
3.1277548987498305,
16.3135950762455
],
[
0.8279968580236966,
0.4796074572103843,
19.315162819754924
],
[
4.858915316103012,
2.8144696407653065,
24.036022259961474
],
[
3.774971239125896,
2.18660776245082,
8.375305164866058
],
[
2.4534547410007677,
1.421134848893912,
27.24407950196604
],
[
1.9127664034554597,
1.1079474784341157,
3.8266904552030243
],
[
6.484477195105865,
3.7560572709255893,
0.8260507541855158
],
[
1.3694911647688173,
0.7932616758650337,
11.5836408196182
]
] |
[
[
4.340264252781535,
0,
0.303980384292853
],
[
2.159487358611103,
3.764904797199007,
0.303980384292853
],
[
0,
0,
31.13740332
]
] |
[
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.801821
| 2.429
| 0.037288
| 160
| 160
|
[
"Cd",
"I"
] |
mp-1206212
|
mp-1206212
|
Nd2Ge6Pt
|
# generated using pymatgen
data_Nd2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17292400
_cell_length_b 4.20159200
_cell_length_c 11.32288970
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.61853935
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge6Pt
_chemical_formula_sum 'Nd2 Ge6 Pt1'
_cell_volume 195.12380706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77977400 0.50000000 0.55954700 1
Nd Nd1 1 0.11463400 0.50000000 0.22926800 1
Ge Ge2 1 0.49497400 0.50000000 0.98994800 1
Ge Ge3 1 0.38309800 0.50000000 0.76619600 1
Ge Ge4 1 0.99397400 0.00000000 0.98794700 1
Ge Ge5 1 0.88172700 0.00000000 0.76345500 1
Ge Ge6 1 0.66720400 0.00000000 0.33440800 1
Ge Ge7 1 0.23441200 0.00000000 0.46882400 1
Pt Pt8 1 0.55720300 0.00000000 0.11440700 1
|
# generated using pymatgen
data_Nd2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17292400
_cell_length_b 22.25798800
_cell_length_c 4.20159200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge6Pt
_chemical_formula_sum 'Nd4 Ge12 Pt2'
_cell_volume 390.24761415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.72022700 0.50000000 1.0
Nd Nd1 1 0.00000000 0.88536650 0.50000000 1.0
Nd Nd2 1 0.00000000 0.22022700 0.50000000 1.0
Nd Nd3 1 0.50000000 0.38536650 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50502650 0.50000000 1.0
Ge Ge5 1 0.00000000 0.61690250 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50602700 0.00000000 1.0
Ge Ge7 1 0.50000000 0.61827300 0.00000000 1.0
Ge Ge8 1 0.50000000 0.83279650 0.00000000 1.0
Ge Ge9 1 0.00000000 0.76558850 0.00000000 1.0
Ge Ge10 1 0.50000000 0.00502650 0.50000000 1.0
Ge Ge11 1 0.50000000 0.11690250 0.50000000 1.0
Ge Ge12 1 0.00000000 0.00602700 0.00000000 1.0
Ge Ge13 1 0.00000000 0.11827300 0.00000000 1.0
Ge Ge14 1 0.00000000 0.33279650 0.00000000 1.0
Ge Ge15 1 0.50000000 0.26558850 0.00000000 1.0
Pt Pt16 1 0.50000000 0.94279700 0.00000000 1.0
Pt Pt17 1 0.00000000 0.44279700 0.00000000 1.0
|
[
[
3.198216482353783,
2.100796,
5.736087852520905
],
[
0.4701674436928437,
2.100796,
2.5078293592038454
],
[
2.0301189897798357,
2.100796,
10.828465631859345
],
[
1.5712633890803867,
2.100796,
8.38097258974017
],
[
4.076750481333206,
0,
10.422106387523291
],
[
3.6163732367793155,
0,
7.9665196845706046
],
[
2.7365144643093684,
0,
3.2734236082527204
],
[
0.9614328280521215,
0,
5.128193169126889
],
[
2.285349112200426,
0,
0.8669609588324412
]
] |
[
[
4.101465914936614,
0,
-0.7689421684295646
],
[
-2.572733097061563e-16,
4.201592,
2.572733097061563e-16
],
[
0,
0,
11.3228897
]
] |
[
60,
60,
32,
32,
32,
32,
32,
32,
78
] |
[
1,
1,
1
] | -0.555166
| 0
| 0.066205
| 38
| 38
|
[
"Ge",
"Nd",
"Pt"
] |
mp-1228992
|
mp-1228992
|
AlGe3Mo2
|
# generated using pymatgen
data_AlGe3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85324578
_cell_length_b 4.85422868
_cell_length_c 13.41292280
_cell_angle_alpha 89.99490116
_cell_angle_beta 90.33546776
_cell_angle_gamma 60.01382440
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGe3Mo2
_chemical_formula_sum 'Al3 Ge9 Mo6'
_cell_volume 273.68877195
_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
Al Al0 1 0.16672341 0.66717337 0.08476289 1
Al Al1 1 0.16360317 0.66933531 0.58267332 1
Al Al2 1 0.66891137 0.16420805 0.24927781 1
Ge Ge3 1 0.66832084 0.16515938 0.74911055 1
Ge Ge4 1 0.16813514 0.16407218 0.41606643 1
Ge Ge5 1 0.16332436 0.16617491 0.91808969 1
Ge Ge6 1 0.82809439 0.33435781 0.08605863 1
Ge Ge7 1 0.83418371 0.33607241 0.58295501 1
Ge Ge8 1 0.33275290 0.83065553 0.24762365 1
Ge Ge9 1 0.32772002 0.83328313 0.74789255 1
Ge Ge10 1 0.83636809 0.83952030 0.41649097 1
Ge Ge11 1 0.84166026 0.83189988 0.91898594 1
Mo Mo12 1 0.50018106 0.99928690 0.08036902 1
Mo Mo13 1 0.49989150 0.00057349 0.58360030 1
Mo Mo14 1 0.00065463 0.49969964 0.25272566 1
Mo Mo15 1 0.99971742 0.49963134 0.75259009 1
Mo Mo16 1 0.49963465 0.50037406 0.41700242 1
Mo Mo17 1 0.50012308 0.49852231 0.91372506 1
|
# generated using pymatgen
data_AlGe3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85324578
_cell_length_b 4.85422868
_cell_length_c 13.41292280
_cell_angle_alpha 90.00509884
_cell_angle_beta 90.33546776
_cell_angle_gamma 119.98617560
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGe3Mo2
_chemical_formula_sum 'Al3 Ge9 Mo6'
_cell_volume 273.68877156
_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
Al Al0 1 0.83327659 0.66717337 0.91523711 1.0
Al Al1 1 0.83639683 0.66933531 0.41732668 1.0
Al Al2 1 0.33108863 0.16420805 0.75072219 1.0
Ge Ge3 1 0.33167916 0.16515938 0.25088945 1.0
Ge Ge4 1 0.83186486 0.16407218 0.58393357 1.0
Ge Ge5 1 0.83667564 0.16617491 0.08191031 1.0
Ge Ge6 1 0.17190561 0.33435781 0.91394137 1.0
Ge Ge7 1 0.16581629 0.33607241 0.41704499 1.0
Ge Ge8 1 0.66724710 0.83065553 0.75237635 1.0
Ge Ge9 1 0.67227998 0.83328313 0.25210745 1.0
Ge Ge10 1 0.16363191 0.83952030 0.58350903 1.0
Ge Ge11 1 0.15833974 0.83189988 0.08101406 1.0
Mo Mo12 1 0.49981894 0.99928690 0.91963098 1.0
Mo Mo13 1 0.50010850 0.00057349 0.41639970 1.0
Mo Mo14 1 0.99934537 0.49969964 0.74727434 1.0
Mo Mo15 1 0.00028258 0.49963134 0.24740991 1.0
Mo Mo16 1 0.50036535 0.50037406 0.58299758 1.0
Mo Mo17 1 0.49987692 0.49852231 0.08627494 1.0
|
[
[
2.4253680638282447,
2.8050939862256152,
12.25203837515067
],
[
2.435265917975993,
2.8141837448479965,
5.573514618597106
],
[
1.2084345679990178,
0.6904037754756837,
10.059899736698227
],
[
1.2089924424713088,
0.6944035904891577,
3.355664590897238
],
[
3.6391126749105114,
0.6898325174833144,
7.808547017349083
],
[
3.6573586465377135,
0.6986733308953607,
1.074810177260439
],
[
0.023085659534446645,
1.4057891460484504,
12.253595788111744
],
[
-0.010626667118321944,
1.4129980880791893,
5.5889352950218445
],
[
1.2229686814371372,
3.4924457968519507,
10.072246792079941
],
[
1.2410191302406677,
3.5034933975051463,
3.3620345093773913
],
[
-1.2426649288789944,
3.529717238031135,
7.821549201052705
],
[
-1.249860453599601,
3.4976775984476287,
1.081776633541029
],
[
0.0012886008406640865,
4.201447179619952,
12.320304969938661
],
[
2.4257164950994285,
0.002411207375019372,
5.570925862237406
],
[
3.6376422508439132,
2.1009598375952945,
9.994520097755707
],
[
-1.210806203639137,
2.1006726739765496,
3.3182661596822856
],
[
1.2143748432266304,
2.1037953996414687,
7.805267160248823
],
[
1.2164970252942264,
2.0960098179282878,
1.1427794159130538
]
] |
[
[
4.8531625926361475,
0,
-0.028415673931750034
],
[
-2.426144065191276,
4.204445369613023,
-0.0004319853144579218
],
[
0,
0,
13.4129228
]
] |
[
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.221537
| 0
| 0
| 1
| 1
|
[
"Al",
"Ge",
"Mo"
] |
mp-1078613
|
mp-1078613
|
DyPt
|
# generated using pymatgen
data_DyPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55613500
_cell_length_b 5.57155000
_cell_length_c 7.04034900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPt
_chemical_formula_sum 'Dy4 Pt4'
_cell_volume 178.71738635
_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 0.25000000 0.36205200 0.68115800 1
Dy Dy1 1 0.25000000 0.13794800 0.18115800 1
Dy Dy2 1 0.75000000 0.63794800 0.31884200 1
Dy Dy3 1 0.75000000 0.86205200 0.81884200 1
Pt Pt4 1 0.25000000 0.84760400 0.54519400 1
Pt Pt5 1 0.25000000 0.65239600 0.04519400 1
Pt Pt6 1 0.75000000 0.15239600 0.45480600 1
Pt Pt7 1 0.75000000 0.34760400 0.95480600 1
|
# generated using pymatgen
data_DyPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55613500
_cell_length_b 5.57155000
_cell_length_c 7.04034900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPt
_chemical_formula_sum 'Dy4 Pt4'
_cell_volume 178.71738635
_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 0.25000000 0.36205200 0.68115800 1.0
Dy Dy1 1 0.25000000 0.13794800 0.18115800 1.0
Dy Dy2 1 0.75000000 0.63794800 0.31884200 1.0
Dy Dy3 1 0.75000000 0.86205200 0.81884200 1.0
Pt Pt4 1 0.25000000 0.84760400 0.54519400 1.0
Pt Pt5 1 0.25000000 0.65239600 0.04519400 1.0
Pt Pt6 1 0.75000000 0.15239600 0.45480600 1.0
Pt Pt7 1 0.75000000 0.34760400 0.95480600 1.0
|
[
[
1.1390337499999998,
2.0171908206,
4.795590044142
],
[
1.13903375,
0.7685841794,
1.2754155441420003
],
[
3.41710125,
3.5543591794,
2.2447589558580003
],
[
3.4171012499999995,
4.802965820600001,
5.764933455858
],
[
1.1390337499999998,
4.7224680662,
3.8383560327060002
],
[
1.1390337499999998,
3.6348569338,
0.3181815327060003
],
[
3.41710125,
0.8490819338000001,
3.201992967294
],
[
3.41710125,
1.9366930662000001,
6.722167467294001
]
] |
[
[
4.556135,
0,
2.789828072116613e-16
],
[
-3.411590436894718e-16,
5.57155,
3.411590436894718e-16
],
[
0,
0,
7.040349
]
] |
[
66,
66,
66,
66,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.282042
| 0
| 0
| 62
| 62
|
[
"Dy",
"Pt"
] |
mp-752637
|
mp-752637
|
HoBrO
|
# generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83603100
_cell_length_b 4.16410800
_cell_length_c 9.17531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBrO
_chemical_formula_sum 'Ho2 Br2 O2'
_cell_volume 146.56331026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.11352500 1
Ho Ho1 1 0.00000000 0.00000000 0.88647500 1
Br Br2 1 0.00000000 0.50000000 0.34071000 1
Br Br3 1 0.50000000 0.00000000 0.65929000 1
O O4 1 0.00000000 0.50000000 0.97584800 1
O O5 1 0.50000000 0.00000000 0.02415200 1
|
# generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83603100
_cell_length_b 4.16410800
_cell_length_c 9.17531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBrO
_chemical_formula_sum 'Ho2 Br2 O2'
_cell_volume 146.56331026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.11352500 1.0
Ho Ho1 1 0.00000000 0.00000000 0.88647500 1.0
Br Br2 1 0.00000000 0.50000000 0.34071000 1.0
Br Br3 1 0.50000000 0.00000000 0.65929000 1.0
O O4 1 0.00000000 0.50000000 0.97584800 1.0
O O5 1 0.50000000 0.00000000 0.02415200 1.0
|
[
[
1.9180154999999999,
2.082054,
1.0416280894750003
],
[
0,
0,
8.133690910525
],
[
-1.2748903833759715e-16,
2.082054,
3.1261229364900003
],
[
1.9180155,
0,
6.04919606351
],
[
-1.2748903833759715e-16,
2.082054,
8.953716695512
],
[
1.9180155,
0,
0.2216023044880001
]
] |
[
[
3.836031,
0,
2.34889154279001e-16
],
[
-2.549780766751943e-16,
4.164108,
2.549780766751943e-16
],
[
0,
0,
9.175319
]
] |
[
67,
67,
35,
35,
8,
8
] |
[
1,
1,
1
] | -3.324922
| 4.3913
| 0.031737
| 59
| 59
|
[
"Br",
"Ho",
"O"
] |
mp-4922
|
mp-4922
|
MnAlNi2
|
# generated using pymatgen
data_MnAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08913488
_cell_length_b 4.08913488
_cell_length_c 4.08913488
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlNi2
_chemical_formula_sum 'Mn1 Al1 Ni2'
_cell_volume 48.34808855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Ni Ni3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MnAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78291001
_cell_length_b 5.78291001
_cell_length_c 5.78291001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlNi2
_chemical_formula_sum 'Mn4 Al4 Ni8'
_cell_volume 193.39235476
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.360863123720688,
1.6693823242361545,
4.08913488
],
[
0,
0,
0
],
[
3.5412946855810317,
2.504073486354231,
6.133702319999999
],
[
1.180431561860344,
0.8346911621180777,
2.0445674400000007
]
] |
[
[
3.541294685581032,
0,
2.0445674399999993
],
[
1.1804315618603434,
3.3387646484723077,
2.0445674399999993
],
[
0,
0,
4.08913488
]
] |
[
25,
13,
28,
28
] |
[
1,
1,
1
] | -0.404369
| 0
| 0
| 225
| 225
|
[
"Mn",
"Al",
"Ni"
] |
mp-34296
|
mp-34296
|
Zn(FeO2)2
|
# generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00276959
_cell_length_b 6.01435900
_cell_length_c 6.03832544
_cell_angle_alpha 119.86897031
_cell_angle_beta 119.80538583
_cell_angle_gamma 89.99996252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(FeO2)2
_chemical_formula_sum 'Zn2 Fe4 O8'
_cell_volume 154.90529048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.62500000 0.37499900 0.74999900 1
Zn Zn1 1 0.12500000 0.37499900 0.75000000 1
Fe Fe2 1 0.99442800 0.99443600 0.98885900 1
Fe Fe3 1 0.25557100 0.75557200 0.51114500 1
Fe Fe4 1 0.62500200 0.37499600 0.24999900 1
Fe Fe5 1 0.62499800 0.87500600 0.25000200 1
O O6 1 0.38842400 0.14422500 0.77684800 1
O O7 1 0.38842500 0.63262000 0.77684700 1
O O8 1 0.86157500 0.11737800 0.72315100 1
O O9 1 0.86157600 0.60577200 0.72315100 1
O O10 1 0.86168200 0.62677200 0.25354400 1
O O11 1 0.39186200 0.62677200 0.25354500 1
O O12 1 0.85813800 0.12322500 0.24645400 1
O O13 1 0.38831700 0.12322700 0.24645600 1
|
# generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00276959
_cell_length_b 6.01435900
_cell_length_c 8.58134228
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(FeO2)2
_chemical_formula_sum 'Zn4 Fe8 O16'
_cell_volume 309.81058114
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn1 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn2 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.50000000 0.25000000 0.36943000 1.0
Fe Fe5 1 0.00000000 0.25000000 0.13057000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.00000000 0.75000000 0.86943000 1.0
Fe Fe9 1 0.50000000 0.75000000 0.63057000 1.0
Fe Fe10 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.00000000 0.50580150 0.26342450 1.0
O O13 1 0.00000000 0.99419850 0.26342450 1.0
O O14 1 0.50000000 0.50580150 0.23657550 1.0
O O15 1 0.50000000 0.99419850 0.23657550 1.0
O O16 1 0.73490950 0.25000000 0.00177250 1.0
O O17 1 0.26509050 0.25000000 0.00177250 1.0
O O18 1 0.73490950 0.75000000 0.99822750 1.0
O O19 1 0.26509050 0.75000000 0.99822750 1.0
O O20 1 0.50000000 0.00580150 0.76342450 1.0
O O21 1 0.50000000 0.49419850 0.76342450 1.0
O O22 1 0.00000000 0.00580150 0.73657550 1.0
O O23 1 0.00000000 0.49419850 0.73657550 1.0
O O24 1 0.23490950 0.75000000 0.50177250 1.0
O O25 1 0.76509050 0.75000000 0.50177250 1.0
O O26 1 0.23490950 0.25000000 0.49822750 1.0
O O27 1 0.76509050 0.25000000 0.49822750 1.0
|
[
[
0.8809116990568192,
3.0782257984332113,
-1.4813316768149822
],
[
3.4852700436530024,
3.0782208732719343,
-2.9731916961239357
],
[
0.019454105241909405,
0.02746762444457917,
0.033943118990127585
],
[
3.4581368746094667,
1.2038423955738158,
-0.0014220336610473749
],
[
1.7387910469887249,
0.6156303842028098,
3.0354556689979835
],
[
0.88091525340639,
3.0782454990783212,
1.5377868358300633
],
[
2.5551898646117044,
1.8093909746415968,
-1.5776877616521585
],
[
1.7172098240634555,
4.214820041924135,
-3.040539842073484
],
[
0.044613574050184054,
1.9416315549422878,
0.07787648844352044
],
[
-0.793363034959593,
4.347050771902271,
-1.3849756398156905
],
[
0.08008567992050922,
1.8382080932762088,
2.9767249447933524
],
[
2.5272450584006974,
1.8382031681149313,
1.574913412569969
],
[
-0.7654182287485841,
4.318238578428937,
1.5007323378480584
],
[
1.6817446426756246,
4.318238578428936,
0.09890878836593861
]
] |
[
[
5.208713257653892,
0,
-2.9837139524708696
],
[
-1.7157692361014236,
4.925161277493138,
-2.9952356334704437
],
[
0,
0,
6.038309151885878
]
] |
[
30,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.692801
| 0.2368
| 0.052228
| 74
| 74
|
[
"Fe",
"O",
"Zn"
] |
mp-1211238
|
mp-1211238
|
La2SbI2
|
# generated using pymatgen
data_La2SbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59887065
_cell_length_b 4.59887065
_cell_length_c 11.19510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000936
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SbI2
_chemical_formula_sum 'La2 Sb1 I2'
_cell_volume 205.05068706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.16015700 1
La La1 1 0.66666700 0.33333300 0.83984300 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.33333300 0.66666700 0.66091900 1
I I4 1 0.66666700 0.33333300 0.33908100 1
|
# generated using pymatgen
data_La2SbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59887065
_cell_length_b 4.59887065
_cell_length_c 11.19510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SbI2
_chemical_formula_sum 'La2 Sb1 I2'
_cell_volume 205.05070635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.16015700 1.0
La La1 1 0.66666667 0.33333333 0.83984300 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
I I3 1 0.33333333 0.66666667 0.66091900 1.0
I I4 1 0.66666667 0.33333333 0.33908100 1.0
|
[
[
2.299434999684275,
1.327579666479919,
9.402132248201001
],
[
1.108132103427029e-17,
2.6551593329598386,
1.7929747517990007
],
[
0,
0,
0
],
[
2.299434999684275,
1.327579666479919,
3.7960480766670006
],
[
1.108132103427029e-17,
2.6551593329598386,
7.399058923333001
]
] |
[
[
4.598869999368549,
0,
1.3027538433324427e-15
],
[
-2.299434999684275,
3.982738999439758,
2.815996110607604e-16
],
[
0,
0,
11.195107
]
] |
[
57,
57,
51,
53,
53
] |
[
1,
1,
1
] | -1.624979
| 0
| 0
| 164
| 164
|
[
"I",
"La",
"Sb"
] |
mp-1224158
|
mp-1224158
|
Ho2Ga3Fe
|
# generated using pymatgen
data_Ho2Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59745812
_cell_length_b 5.59745812
_cell_length_c 7.11132970
_cell_angle_alpha 51.30417680
_cell_angle_beta 51.30417680
_cell_angle_gamma 45.29188644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Ga3Fe
_chemical_formula_sum 'Ho2 Ga3 Fe1'
_cell_volume 116.48288541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.54128700 0.54128700 0.70778900 1
Ho Ho1 1 0.45511900 0.45511900 0.29204900 1
Ga Ga2 1 0.84984100 0.84984100 0.68277000 1
Ga Ga3 1 0.82567600 0.82567600 0.12884000 1
Ga Ga4 1 0.16422700 0.16422700 0.90079600 1
Fe Fe5 1 0.16385000 0.16385000 0.28775500 1
|
# generated using pymatgen
data_Ho2Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33180800
_cell_length_b 4.31044000
_cell_length_c 7.11132970
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.64182395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Ga3Fe
_chemical_formula_sum 'Ho4 Ga6 Fe2'
_cell_volume 232.96577109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.54128700 0.00000000 0.29221100 1.0
Ho Ho1 1 0.45511900 0.00000000 0.70795100 1.0
Ho Ho2 1 0.04128700 0.50000000 0.29221100 1.0
Ho Ho3 1 0.95511900 0.50000000 0.70795100 1.0
Ga Ga4 1 0.34984100 0.50000000 0.31723000 1.0
Ga Ga5 1 0.82567600 0.00000000 0.87116000 1.0
Ga Ga6 1 0.16422700 0.00000000 0.09920400 1.0
Ga Ga7 1 0.84984100 0.00000000 0.31723000 1.0
Ga Ga8 1 0.32567600 0.50000000 0.87116000 1.0
Ga Ga9 1 0.66422700 0.50000000 0.09920400 1.0
Fe Fe10 1 0.66385000 0.50000000 0.71224500 1.0
Fe Fe11 1 0.16385000 0.00000000 0.71224500 1.0
|
[
[
2.548461945105172,
1.0805680081555407,
5.137547341965952
],
[
3.3003785791871376,
4.111789176003185,
3.3084600575850898
],
[
4.538419822648349,
3.183133761217901,
5.965267654545829
],
[
3.7011868209561953,
1.1329941409992166,
2.3334673186760586
],
[
2.0904486186834115,
3.972809152420049,
6.25169525871985
],
[
1.369538595844582,
1.9821263646024883,
2.3369315305563445
]
] |
[
[
3.9867180131568722,
0,
1.6388936794241362
],
[
1.8627594933982456,
5.154471816308853,
1.1371388524654102
],
[
0,
0,
5.668425365888998
]
] |
[
67,
67,
31,
31,
31,
26
] |
[
1,
1,
1
] | -0.47678
| 0
| 0.059768
| 8
| 8
|
[
"Fe",
"Ga",
"Ho"
] |
mp-21348
|
mp-21348
|
Ba2EuTaO6
|
# generated using pymatgen
data_Ba2EuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10301173
_cell_length_b 6.10301173
_cell_length_c 6.10301173
_cell_angle_alpha 120.16496379
_cell_angle_beta 120.16496379
_cell_angle_gamma 89.71451102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuTaO6
_chemical_formula_sum 'Ba2 Eu1 Ta1 O6'
_cell_volume 160.33470638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75000000 0.50000000 1
Ba Ba1 1 0.75000000 0.25000000 0.50000000 1
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.24918800 0.28448400 0.53367200 1
O O5 1 0.73214700 0.73214700 0.00000000 1
O O6 1 0.28448400 0.75081200 0.03529600 1
O O7 1 0.26785300 0.26785300 0.00000000 1
O O8 1 0.75081200 0.71551600 0.46632800 1
O O9 1 0.71551600 0.24918800 0.96470400 1
|
# generated using pymatgen
data_Ba2EuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08778800
_cell_length_b 6.08778800
_cell_length_c 8.65243800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuTaO6
_chemical_formula_sum 'Ba4 Eu2 Ta2 O12'
_cell_volume 320.66941246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.75081200 0.28448400 0.00000000 1.0
O O9 1 0.50000000 0.50000000 0.23214700 1.0
O O10 1 0.71551600 0.75081200 0.00000000 1.0
O O11 1 0.00000000 0.00000000 0.26785300 1.0
O O12 1 0.24918800 0.71551600 0.00000000 1.0
O O13 1 0.28448400 0.24918800 0.00000000 1.0
O O14 1 0.25081200 0.78448400 0.50000000 1.0
O O15 1 0.00000000 0.00000000 0.73214700 1.0
O O16 1 0.21551600 0.25081200 0.50000000 1.0
O O17 1 0.50000000 0.50000000 0.76785300 1.0
O O18 1 0.74918800 0.21551600 0.50000000 1.0
O O19 1 0.78448400 0.74918800 0.50000000 1.0
|
[
[
0.00874930268378138,
3.7341700079187214,
0.015204744396398623
],
[
3.520620118280867,
1.244723335972907,
0.015204744729426789
],
[
0,
0,
0
],
[
1.7646847104823242,
2.4894466719458137,
-3.036301120437087
],
[
0.06471470524538234,
3.5624778498479626,
3.1738798937545587
],
[
2.5840172334510045,
3.645281825050224,
-1.6124457846806843
],
[
1.0657178111198375,
1.2406804745776665,
4.482622838465852
],
[
0.945352187513644,
1.3336115188414044,
1.6428552738065096
],
[
3.464654715719266,
1.4164154940436657,
-3.1434704046287343
],
[
2.463651609844811,
3.7382128693139616,
-4.452213349340027
]
] |
[
[
5.2765555260794095,
0,
-3.0363011201040595
],
[
-1.747186105114761,
4.978893343891628,
-3.0363011207701147
],
[
0,
0,
6.1030117299999995
]
] |
[
56,
56,
63,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.333227
| 0
| 0
| 87
| 87
|
[
"Ba",
"Eu",
"O",
"Ta"
] |
mp-756478
|
mp-756478
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59565640
_cell_length_b 6.59565640
_cell_length_c 6.59565640
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 220.87785649
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.50000000 0.00000000 0.00000000 1
W W1 1 0.00000000 0.50000000 0.00000000 1
W W2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.94044300 0.72187500 0.21856700 1
O O5 1 0.27812500 0.78143300 0.05955700 1
O O6 1 0.49669200 0.27812500 0.21856700 1
O O7 1 0.78143300 0.05955700 0.27812500 1
O O8 1 0.72187500 0.78143300 0.50330800 1
O O9 1 0.21856700 0.49669200 0.27812500 1
O O10 1 0.78143300 0.50330800 0.72187500 1
O O11 1 0.27812500 0.21856700 0.49669200 1
O O12 1 0.21856700 0.94044300 0.72187500 1
O O13 1 0.50330800 0.72187500 0.78143300 1
O O14 1 0.72187500 0.21856700 0.94044300 1
O O15 1 0.05955700 0.27812500 0.78143300 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61600800
_cell_length_b 7.61600800
_cell_length_c 7.61600800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W8 O24'
_cell_volume 441.75571237
_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
W W0 1 0.25000000 0.25000000 0.75000000 1.0
W W1 1 0.75000000 0.25000000 0.25000000 1.0
W W2 1 0.25000000 0.25000000 0.25000000 1.0
W W3 1 0.25000000 0.75000000 0.25000000 1.0
W W4 1 0.75000000 0.75000000 0.25000000 1.0
W W5 1 0.25000000 0.75000000 0.75000000 1.0
W W6 1 0.75000000 0.75000000 0.75000000 1.0
W W7 1 0.75000000 0.25000000 0.75000000 1.0
O O8 1 0.21856750 0.72187550 0.00000000 1.0
O O9 1 0.77812450 0.50000000 0.28143250 1.0
O O10 1 0.21856750 0.27812450 0.00000000 1.0
O O11 1 0.50000000 0.28143250 0.77812450 1.0
O O12 1 0.22187550 0.50000000 0.28143250 1.0
O O13 1 0.00000000 0.21856750 0.27812450 1.0
O O14 1 0.50000000 0.28143250 0.22187550 1.0
O O15 1 0.27812450 0.00000000 0.21856750 1.0
O O16 1 0.00000000 0.21856750 0.72187550 1.0
O O17 1 0.28143250 0.22187550 0.50000000 1.0
O O18 1 0.72187550 0.00000000 0.21856750 1.0
O O19 1 0.28143250 0.77812450 0.50000000 1.0
O O20 1 0.71856750 0.22187550 0.50000000 1.0
O O21 1 0.27812450 0.00000000 0.78143250 1.0
O O22 1 0.71856750 0.77812450 0.50000000 1.0
O O23 1 0.00000000 0.78143250 0.27812450 1.0
O O24 1 0.72187550 0.00000000 0.78143250 1.0
O O25 1 0.50000000 0.71856750 0.77812450 1.0
O O26 1 0.00000000 0.78143250 0.72187550 1.0
O O27 1 0.77812450 0.50000000 0.71856750 1.0
O O28 1 0.50000000 0.71856750 0.22187550 1.0
O O29 1 0.78143250 0.72187550 0.00000000 1.0
O O30 1 0.22187550 0.50000000 0.71856750 1.0
O O31 1 0.78143250 0.27812450 0.00000000 1.0
|
[
[
3.109222245147409,
5.385330899424843,
-1.0992760671540518
],
[
-1.5546111225737047,
2.692665449712422,
-1.0992760664229744
],
[
3.1092222451474085,
6.06236199942314e-16,
5.4963803328459475
],
[
1.5546111225737045,
2.6926654497124214,
1.099276066422974
],
[
3.2944013036238986,
2.7104801243277192,
1.9366759925591865
],
[
3.603619674348297,
3.8875411283532086,
-2.2130955562602175
],
[
4.674118674908061,
0.32073953770794533,
-0.014545621646823296
],
[
2.0592938589615417,
4.208269895399354,
0.014547819143462344
],
[
2.22389919384189,
1.4977951564025356,
-0.2618827362627403
],
[
3.8093662379764375,
1.1770556186945904,
4.1352215301553965
],
[
-0.7001439928290295,
4.208275280730254,
-1.9366693973094489
],
[
0.8853230513055176,
3.8875357430223088,
2.460434869108688
],
[
1.049928386185866,
1.1770610040254899,
2.1840043137024847
],
[
-1.564896429760653,
5.064591361716898,
2.2130977544927712
],
[
-0.49439742920089086,
1.4977897710716357,
4.4116476891061644
],
[
-0.1851790584764905,
2.674850775097124,
0.26187614028676054
]
] |
[
[
6.218444490294818,
0,
-2.198552134308103
],
[
-3.109222245147409,
5.385330899424843,
-2.1985521328459483
],
[
0,
0,
6.595656399999999
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.180198
| 1.422
| 0.00475
| 204
| 204
|
[
"O",
"W"
] |
mp-1223790
|
mp-1223790
|
K3BrCl2
|
# generated using pymatgen
data_K3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58767467
_cell_length_b 4.58767467
_cell_length_c 11.25189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000964
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3BrCl2
_chemical_formula_sum 'K3 Br1 Cl2'
_cell_volume 205.08856530
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
K K1 1 0.33333300 0.66666700 0.17695100 1
K K2 1 0.66666700 0.33333300 0.82304900 1
Br Br3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.33333300 0.66666700 0.66188900 1
Cl Cl5 1 0.66666700 0.33333300 0.33811100 1
|
# generated using pymatgen
data_K3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58767467
_cell_length_b 4.58767467
_cell_length_c 11.25189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3BrCl2
_chemical_formula_sum 'K3 Br1 Cl2'
_cell_volume 205.08858536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
K K1 1 0.33333333 0.66666667 0.17695100 1.0
K K2 1 0.66666667 0.33333333 0.82304900 1.0
Br Br3 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl4 1 0.33333333 0.66666667 0.66188900 1.0
Cl Cl5 1 0.66666667 0.33333333 0.33811100 1.0
|
[
[
0,
0,
5.625947
],
[
2.293837000768283,
1.3243476671623808,
9.260860104806001
],
[
1.079704770148779e-15,
2.648695334324762,
1.991033895193999
],
[
0,
0,
0
],
[
2.293837000768283,
1.3243476671623808,
3.8043891322340015
],
[
1.079704770148779e-15,
2.648695334324762,
7.447504867766
]
] |
[
[
4.587674001536565,
0,
1.2995822752716883e-15
],
[
-2.2938370007682827,
3.9730430014871443,
2.8091405500724453e-16
],
[
0,
0,
11.251894
]
] |
[
19,
19,
19,
35,
17,
17
] |
[
1,
1,
1
] | -2.178678
| 4.4948
| 0.003039
| 164
| 164
|
[
"Br",
"Cl",
"K"
] |
mp-979899
|
mp-979899
|
Sm3Ho
|
# generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29127356
_cell_length_b 7.29127356
_cell_length_c 5.78831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Ho
_chemical_formula_sum 'Sm6 Ho2'
_cell_volume 266.49518512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16676000 0.33352000 0.25000000 1
Sm Sm1 1 0.66648000 0.83324000 0.25000000 1
Sm Sm2 1 0.16676000 0.83324000 0.25000000 1
Sm Sm3 1 0.83324000 0.66648000 0.75000000 1
Sm Sm4 1 0.33352000 0.16676000 0.75000000 1
Sm Sm5 1 0.83324000 0.16676000 0.75000000 1
Ho Ho6 1 0.33333300 0.66666700 0.75000000 1
Ho Ho7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29127356
_cell_length_b 7.29127356
_cell_length_c 5.78831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Ho
_chemical_formula_sum 'Sm6 Ho2'
_cell_volume 266.49517448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16676000 0.33352000 0.25000000 1.0
Sm Sm1 1 0.66648000 0.83324000 0.25000000 1.0
Sm Sm2 1 0.16676000 0.83324000 0.25000000 1.0
Sm Sm3 1 0.83324000 0.66648000 0.75000000 1.0
Sm Sm4 1 0.33352000 0.16676000 0.75000000 1.0
Sm Sm5 1 0.83324000 0.16676000 0.75000000 1.0
Ho Ho6 1 0.33333333 0.66666667 0.75000000 1.0
Ho Ho7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.341234000000002,
5.261434306727098,
-1.8217979799372914
],
[
4.341234000000001,
2.105988154648868,
-1.4739326917268627e-7
],
[
4.341234000000002,
5.261434306727098,
1.8217972434659093
],
[
1.4470779999999999,
1.0529940773244335,
5.467434318004965
],
[
1.447078000000001,
4.208440229402665,
3.645636485460943
],
[
1.4470779999999999,
1.0529940773244328,
1.8238390946017653
],
[
1.447078000000001,
4.209618922701021,
-2.9462155099452773e-7
],
[
4.341234000000001,
2.1048094613505106,
3.6456366326892256
]
] |
[
[
5.788312,
0,
3.5443188816331076e-16
],
[
2.417522286279557e-15,
6.314428384051531,
-3.6456372219323265
],
[
0,
0,
7.2912735600000005
]
] |
[
62,
62,
62,
62,
62,
62,
67,
67
] |
[
1,
1,
1
] | 0.021917
| 0
| 0.021917
| 194
| 194
|
[
"Sm",
"Ho"
] |
mp-1217523
|
mp-1217523
|
TbIn7Cu5
|
# generated using pymatgen
data_TbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26591118
_cell_length_b 7.26591118
_cell_length_c 7.26591118
_cell_angle_alpha 134.31993762
_cell_angle_beta 98.72351159
_cell_angle_gamma 98.60776085
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbIn7Cu5
_chemical_formula_sum 'Tb1 In7 Cu5'
_cell_volume 252.92270308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00145300 0.00145300 0.00000000 1
In In1 1 0.65805600 0.65805600 0.00000000 1
In In2 1 0.33410600 0.33410600 0.00000000 1
In In3 1 0.32915500 0.98865600 0.34049900 1
In In4 1 0.64815700 0.98865600 0.65950100 1
In In5 1 0.77581200 0.27581200 0.50000000 1
In In6 1 0.81031000 0.51175600 0.29855400 1
In In7 1 0.21320200 0.51175600 0.70144600 1
Cu Cu8 1 0.49659200 0.50024000 0.49346200 1
Cu Cu9 1 0.49659300 0.00313000 0.99635300 1
Cu Cu10 1 0.00677700 0.50024000 0.00364700 1
Cu Cu11 1 0.00677700 0.00313000 0.50653800 1
Cu Cu12 1 0.22301000 0.72301000 0.50000000 1
|
# generated using pymatgen
data_TbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64066600
_cell_length_b 9.46429800
_cell_length_c 9.47543200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbIn7Cu5
_chemical_formula_sum 'Tb2 In14 Cu10'
_cell_volume 505.84540602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00145300 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50145300 1.0
In In2 1 0.00000000 0.00000000 0.65805600 1.0
In In3 1 0.00000000 0.00000000 0.33410600 1.0
In In4 1 0.50000000 0.84049900 0.48865600 1.0
In In5 1 0.50000000 0.15950100 0.48865600 1.0
In In6 1 0.50000000 0.00000000 0.77581200 1.0
In In7 1 0.00000000 0.29855400 0.51175600 1.0
In In8 1 0.00000000 0.70144600 0.51175600 1.0
In In9 1 0.50000000 0.50000000 0.15805600 1.0
In In10 1 0.50000000 0.50000000 0.83410600 1.0
In In11 1 0.00000000 0.34049900 0.98865600 1.0
In In12 1 0.00000000 0.65950100 0.98865600 1.0
In In13 1 0.00000000 0.50000000 0.27581200 1.0
In In14 1 0.50000000 0.79855400 0.01175600 1.0
In In15 1 0.50000000 0.20144600 0.01175600 1.0
Cu Cu16 1 0.24855500 0.24490700 0.25168500 1.0
Cu Cu17 1 0.75144500 0.24490700 0.25168500 1.0
Cu Cu18 1 0.24855500 0.75509300 0.25168500 1.0
Cu Cu19 1 0.75144500 0.75509300 0.25168500 1.0
Cu Cu20 1 0.50000000 0.00000000 0.22301000 1.0
Cu Cu21 1 0.74855500 0.74490700 0.75168500 1.0
Cu Cu22 1 0.25144500 0.74490700 0.75168500 1.0
Cu Cu23 1 0.74855500 0.25509300 0.75168500 1.0
Cu Cu24 1 0.25144500 0.25509300 0.75168500 1.0
Cu Cu25 1 0.00000000 0.50000000 0.72301000 1.0
|
[
[
5.202174741289872,
0.009729581922573774,
9.44641244391225
],
[
1.7124280589710745,
4.406476091976053,
3.2001598621062097
],
[
0.8694282691299674,
2.237241361199885,
5.201661465969244
],
[
3.4567162042058954,
4.340190385540019,
6.324675560924703
],
[
4.2848903380241,
2.2040884636784366,
4.358373935362365
],
[
4.618055771968873,
5.19499408844859,
3.5673522074462234
],
[
2.1068067215138173,
1.4276437199288183,
2.263801947051671
],
[
5.755023899403195,
5.425999674935135,
8.133804196562231
],
[
2.5828478055746493,
0.04538685909924583,
4.745513228376579
],
[
5.1970705934123504,
0.04538016289695843,
5.846573916949643
],
[
1.3112190591838317,
3.325287182158759,
7.764691887835819
],
[
3.925441847021532,
3.3252804859564717,
8.865759842320063
],
[
3.179525227675792,
1.493320071956763,
6.982799312304052
]
] |
[
[
5.1983936679926375,
0,
2.1894785191380963
],
[
2.6022527854332673,
6.696202286699085,
1.0874836329617672
],
[
0,
0,
7.26591118
]
] |
[
65,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.075734
| 0
| 0.057153
| 44
| 44
|
[
"Cu",
"In",
"Tb"
] |
mp-862259
|
mp-862259
|
Sc3Al
|
# generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Al
_chemical_formula_sum 'Sc6 Al2'
_cell_volume 174.31872419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.82859900 0.17140100 0.75000000 1
Sc Sc1 1 0.34280300 0.17140100 0.75000000 1
Sc Sc2 1 0.82859900 0.65719700 0.75000000 1
Sc Sc3 1 0.17140100 0.82859900 0.25000000 1
Sc Sc4 1 0.65719700 0.82859900 0.25000000 1
Sc Sc5 1 0.17140100 0.34280300 0.25000000 1
Al Al6 1 0.66666700 0.33333300 0.25000000 1
Al Al7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Al
_chemical_formula_sum 'Sc6 Al2'
_cell_volume 174.31872070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.82859900 0.17140100 0.75000000 1.0
Sc Sc1 1 0.34280200 0.17140100 0.75000000 1.0
Sc Sc2 1 0.82859900 0.65719800 0.75000000 1.0
Sc Sc3 1 0.17140100 0.82859900 0.25000000 1.0
Sc Sc4 1 0.65719800 0.82859900 0.25000000 1.0
Sc Sc5 1 0.17140100 0.34280200 0.25000000 1.0
Al Al6 1 0.66666667 0.33333333 0.25000000 1.0
Al Al7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.2619270000000005,
0.9373538748472154,
1.6235444707944933
],
[
1.2619270000000014,
3.5940639464645234,
3.1573966227708796
],
[
1.2619270000000005,
0.9373538748472161,
4.691248959293252
],
[
3.785781000000002,
4.531423290088904,
1.5338552442636568
],
[
3.785781000000001,
1.8747132184715967,
0.0000030922872689615713
],
[
3.785781000000002,
4.531423290088904,
-1.533849244235103
],
[
3.785781000000001,
1.822925721645373,
3.1573998416860505
],
[
1.2619270000000014,
3.6458514432907467,
-1.2662790152105547e-7
]
] |
[
[
5.047708,
0,
3.090829722615244e-16
],
[
2.093758907508089e-15,
5.46877716493612,
-3.1574000949418517
],
[
0,
0,
6.31479981
]
] |
[
21,
21,
21,
21,
21,
21,
13,
13
] |
[
1,
1,
1
] | -0.268877
| 0
| 0
| 194
| 194
|
[
"Sc",
"Al"
] |
mp-1185233
|
mp-1185233
|
Li2YIn
|
# generated using pymatgen
data_Li2YIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85084727
_cell_length_b 4.85084727
_cell_length_c 4.85084727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2YIn
_chemical_formula_sum 'Li2 Y1 In1'
_cell_volume 80.71194358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2YIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86013400
_cell_length_b 6.86013400
_cell_length_c 6.86013400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2YIn
_chemical_formula_sum 'Li8 Y4 In4'
_cell_volume 322.84777408
_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 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4003189885661307,
0.9901750526393981,
2.4254236350000005
],
[
4.200956965698393,
2.9705251579181953,
7.2762709050000005
],
[
2.8006379771322623,
1.9803501052787962,
4.850847270000001
],
[
0,
0,
0
]
] |
[
[
4.200956965698392,
0,
2.4254236350000005
],
[
1.400318988566131,
3.960700210557594,
2.4254236350000005
],
[
0,
0,
4.85084727
]
] |
[
3,
3,
39,
49
] |
[
1,
1,
1
] | -0.308968
| 0.0479
| 0
| 225
| 225
|
[
"In",
"Li",
"Y"
] |
mp-9581
|
mp-9581
|
Th(CuP)2
|
# generated using pymatgen
data_Th(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01772842
_cell_length_b 4.01772842
_cell_length_c 6.48605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuP)2
_chemical_formula_sum 'Th1 Cu2 P2'
_cell_volume 90.67178844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.36230000 1
Cu Cu2 1 0.33333300 0.66666700 0.63770000 1
P P3 1 0.66666700 0.33333300 0.73246100 1
P P4 1 0.33333300 0.66666700 0.26753900 1
|
# generated using pymatgen
data_Th(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01772842
_cell_length_b 4.01772842
_cell_length_c 6.48605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuP)2
_chemical_formula_sum 'Th1 Cu2 P2'
_cell_volume 90.67179472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.36230000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.63770000 1.0
P P3 1 0.66666667 0.33333333 0.73246100 1.0
P P4 1 0.33333333 0.66666667 0.26753900 1.0
|
[
[
0,
0,
0
],
[
4.4343314211110993e-16,
2.3196366659262675,
4.1361553604
],
[
2.008863999274032,
1.1598183329631335,
2.349896639600001
],
[
4.4343314211110993e-16,
2.3196366659262675,
1.7352718660280004
],
[
2.008863999274032,
1.1598183329631335,
4.750780133972001
]
] |
[
[
4.017727998548063,
0,
1.1381297127971707e-15
],
[
-2.0088639992740314,
3.479454998889401,
2.460149124698176e-16
],
[
0,
0,
6.486052
]
] |
[
90,
29,
29,
15,
15
] |
[
1,
1,
1
] | -0.771774
| 0.1655
| 0
| 164
| 164
|
[
"Cu",
"P",
"Th"
] |
mp-35475
|
mp-35475
|
MnV2O4
|
# generated using pymatgen
data_MnV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15298158
_cell_length_b 6.15298158
_cell_length_c 6.15298158
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV2O4
_chemical_formula_sum 'Mn2 V4 O8'
_cell_volume 164.71829836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1
V V2 1 0.62500000 0.62500000 0.12500000 1
V V3 1 0.62500000 0.62500000 0.62500000 1
V V4 1 0.62500000 0.12500000 0.62500000 1
V V5 1 0.12500000 0.62500000 0.62500000 1
O O6 1 0.41158900 0.86280400 0.86280400 1
O O7 1 0.38719600 0.83841100 0.38719600 1
O O8 1 0.86280400 0.41158900 0.86280400 1
O O9 1 0.86280400 0.86280400 0.41158900 1
O O10 1 0.38719600 0.38719600 0.38719600 1
O O11 1 0.83841100 0.38719600 0.38719600 1
O O12 1 0.38719600 0.38719600 0.83841100 1
O O13 1 0.86280400 0.86280400 0.86280400 1
|
# generated using pymatgen
data_MnV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70163000
_cell_length_b 8.70163000
_cell_length_c 8.70163000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV2O4
_chemical_formula_sum 'Mn8 V16 O32'
_cell_volume 658.87319333
_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
Mn Mn0 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
V V8 1 0.12500000 0.87500000 0.87500000 1.0
V V9 1 0.12500000 0.12500000 0.12500000 1.0
V V10 1 0.37500000 0.37500000 0.12500000 1.0
V V11 1 0.37500000 0.62500000 0.87500000 1.0
V V12 1 0.12500000 0.37500000 0.37500000 1.0
V V13 1 0.12500000 0.62500000 0.62500000 1.0
V V14 1 0.37500000 0.87500000 0.62500000 1.0
V V15 1 0.37500000 0.12500000 0.37500000 1.0
V V16 1 0.62500000 0.87500000 0.37500000 1.0
V V17 1 0.62500000 0.12500000 0.62500000 1.0
V V18 1 0.87500000 0.37500000 0.62500000 1.0
V V19 1 0.87500000 0.62500000 0.37500000 1.0
V V20 1 0.62500000 0.37500000 0.87500000 1.0
V V21 1 0.62500000 0.62500000 0.12500000 1.0
V V22 1 0.87500000 0.87500000 0.12500000 1.0
V V23 1 0.87500000 0.12500000 0.87500000 1.0
O O24 1 0.13719633 0.36280367 0.13719633 1.0
O O25 1 0.11280367 0.11280367 0.88719633 1.0
O O26 1 0.13719633 0.13719633 0.36280367 1.0
O O27 1 0.36280367 0.13719633 0.13719633 1.0
O O28 1 0.38719633 0.38719633 0.88719633 1.0
O O29 1 0.11280367 0.88719633 0.11280367 1.0
O O30 1 0.38719633 0.61280367 0.11280367 1.0
O O31 1 0.36280367 0.36280367 0.36280367 1.0
O O32 1 0.13719633 0.86280367 0.63719633 1.0
O O33 1 0.11280367 0.61280367 0.38719633 1.0
O O34 1 0.13719633 0.63719633 0.86280367 1.0
O O35 1 0.36280367 0.63719633 0.63719633 1.0
O O36 1 0.38719633 0.88719633 0.38719633 1.0
O O37 1 0.11280367 0.38719633 0.61280367 1.0
O O38 1 0.38719633 0.11280367 0.61280367 1.0
O O39 1 0.36280367 0.86280367 0.86280367 1.0
O O40 1 0.63719633 0.36280367 0.63719633 1.0
O O41 1 0.61280367 0.11280367 0.38719633 1.0
O O42 1 0.63719633 0.13719633 0.86280367 1.0
O O43 1 0.86280367 0.13719633 0.63719633 1.0
O O44 1 0.88719633 0.38719633 0.38719633 1.0
O O45 1 0.61280367 0.88719633 0.61280367 1.0
O O46 1 0.88719633 0.61280367 0.61280367 1.0
O O47 1 0.86280367 0.36280367 0.86280367 1.0
O O48 1 0.63719633 0.86280367 0.13719633 1.0
O O49 1 0.61280367 0.61280367 0.88719633 1.0
O O50 1 0.63719633 0.63719633 0.36280367 1.0
O O51 1 0.86280367 0.63719633 0.13719633 1.0
O O52 1 0.88719633 0.88719633 0.88719633 1.0
O O53 1 0.61280367 0.38719633 0.11280367 1.0
O O54 1 0.88719633 0.11280367 0.11280367 1.0
O O55 1 0.86280367 0.86280367 0.36280367 1.0
|
[
[
0,
0,
0
],
[
5.328638357297713,
3.767916316935958,
9.22947237
],
[
3.552425571531808,
4.395902369758618,
6.1529815800000005
],
[
5.328638357297713,
1.883958158467979,
6.15298158
],
[
2.6643191786488565,
1.8839581584679794,
4.614736185
],
[
2.6643191786488565,
1.8839581584679794,
7.691226974999999
],
[
0.9747624860621138,
0.6892573960244619,
4.46464958180985
],
[
4.3538758712356,
3.0786589209114976,
7.54114037180985
],
[
0.9747624860621114,
0.6892573960244619,
1.688331998190149
],
[
1.776216338191476,
2.9561112106194734,
3.0764907900000003
],
[
1.949514314847511,
3.0786589209114976,
6.15298158
],
[
4.353875871235598,
3.0786589209114976,
4.76482278819015
],
[
3.5524220191062366,
0.811805106316487,
6.152981579999999
],
[
3.3791240424502016,
0.689257396024463,
3.07649079
]
] |
[
[
5.328638357297714,
0,
3.0764907899999994
],
[
1.7762127857659031,
5.023888422581277,
3.0764907900000003
],
[
0,
0,
6.152981579999999
]
] |
[
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.323313
| 0
| 0.052565
| 227
| 227
|
[
"Mn",
"O",
"V"
] |
mp-1018936
|
mp-1018936
|
PrSbTe
|
# generated using pymatgen
data_PrSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37553300
_cell_length_b 4.37553300
_cell_length_c 9.65727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSbTe
_chemical_formula_sum 'Pr2 Sb2 Te2'
_cell_volume 184.89124458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.72555200 1
Pr Pr1 1 0.50000000 0.00000000 0.27444800 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.50000000 0.37573000 1
Te Te5 1 0.50000000 0.00000000 0.62427000 1
|
# generated using pymatgen
data_PrSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37553300
_cell_length_b 4.37553300
_cell_length_c 9.65727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSbTe
_chemical_formula_sum 'Pr2 Sb2 Te2'
_cell_volume 184.89124458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.72555200 1.0
Pr Pr1 1 0.50000000 0.00000000 0.27444800 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.37573000 1.0
Te Te5 1 0.50000000 0.00000000 0.62427000 1.0
|
[
[
-1.3396206207534038e-16,
2.1877665,
7.0068522885919995
],
[
2.1877665,
0,
2.6504187114080002
],
[
0,
0,
0
],
[
2.1877665,
2.1877665,
2.6792412415068077e-16
],
[
-1.3396206207534038e-16,
2.1877665,
3.62852643283
],
[
2.1877665,
0,
6.0287445671699995
]
] |
[
[
4.375533,
0,
2.6792412415068077e-16
],
[
-2.6792412415068077e-16,
4.375533,
2.6792412415068077e-16
],
[
0,
0,
9.657271
]
] |
[
59,
59,
51,
51,
52,
52
] |
[
1,
1,
1
] | -1.391679
| 0
| 0
| 129
| 129
|
[
"Pr",
"Sb",
"Te"
] |
mp-16421
|
mp-16421
|
Zr2CuSb3
|
# generated using pymatgen
data_Zr2CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93440900
_cell_length_b 3.93440900
_cell_length_c 8.66758300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuSb3
_chemical_formula_sum 'Zr2 Cu1 Sb3'
_cell_volume 134.17049400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.73761200 1
Zr Zr1 1 0.50000000 0.00000000 0.26238800 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.37862600 1
Sb Sb5 1 0.50000000 0.00000000 0.62137400 1
|
# generated using pymatgen
data_Zr2CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93440900
_cell_length_b 3.93440900
_cell_length_c 8.66758300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuSb3
_chemical_formula_sum 'Zr2 Cu1 Sb3'
_cell_volume 134.17049400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.73761200 1.0
Zr Zr1 1 0.50000000 0.00000000 0.26238800 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.37862600 1.0
Sb Sb5 1 0.50000000 0.00000000 0.62137400 1.0
|
[
[
-1.2045653470966346e-16,
1.9672045,
6.393313231796001
],
[
1.9672045,
0,
2.2742697682040003
],
[
0,
0,
0
],
[
1.9672044999999998,
1.9672045,
2.4091306941932693e-16
],
[
-1.2045653470966346e-16,
1.9672045,
3.2817722809580006
],
[
1.9672045,
0,
5.385810719042
]
] |
[
[
3.934409,
0,
2.4091306941932693e-16
],
[
-2.4091306941932693e-16,
3.934409,
2.4091306941932693e-16
],
[
0,
0,
8.667583
]
] |
[
40,
40,
29,
51,
51,
51
] |
[
1,
1,
1
] | -0.561474
| 0
| 0.048574
| 115
| 115
|
[
"Zr",
"Cu",
"Sb"
] |
mp-1186395
|
mp-1186395
|
PaHgO3
|
# generated using pymatgen
data_PaHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37535900
_cell_length_b 4.37535900
_cell_length_c 4.37535900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaHgO3
_chemical_formula_sum 'Pa1 Hg1 O3'
_cell_volume 83.76085052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PaHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37535900
_cell_length_b 4.37535900
_cell_length_c 4.37535900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaHgO3
_chemical_formula_sum 'Pa1 Hg1 O3'
_cell_volume 83.76085052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.1876795,
2.1876795,
2.1876795000000007
],
[
0,
0,
0
],
[
2.1876795,
2.1876795,
2.6791346972352823e-16
],
[
2.1876795,
0,
2.1876795
],
[
-1.3395673486176411e-16,
2.1876795,
2.1876795
]
] |
[
[
4.375359,
0,
2.6791346972352823e-16
],
[
-2.6791346972352823e-16,
4.375359,
2.6791346972352823e-16
],
[
0,
0,
4.375359
]
] |
[
91,
80,
8,
8,
8
] |
[
1,
1,
1
] | -2.806582
| 0
| 0
| 221
| 221
|
[
"Hg",
"O",
"Pa"
] |
mp-974724
|
mp-974724
|
ReClO3
|
# generated using pymatgen
data_ReClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34496200
_cell_length_b 5.89070100
_cell_length_c 9.44566743
_cell_angle_alpha 57.37312234
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReClO3
_chemical_formula_sum 'Re4 Cl4 O12'
_cell_volume 437.91738065
_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
Re Re0 1 0.27268000 0.42536400 0.77405900 1
Re Re1 1 0.77268000 0.57463600 0.72594100 1
Re Re2 1 0.72732000 0.57463600 0.22594100 1
Re Re3 1 0.22732000 0.42536400 0.27405900 1
Cl Cl4 1 0.41884700 0.16986000 0.73117600 1
Cl Cl5 1 0.91884700 0.83014000 0.76882400 1
Cl Cl6 1 0.58115300 0.83014000 0.26882400 1
Cl Cl7 1 0.08115300 0.16986000 0.23117600 1
O O8 1 0.33033100 0.42913800 0.94661900 1
O O9 1 0.83033100 0.57086200 0.55338100 1
O O10 1 0.66966900 0.57086200 0.05338100 1
O O11 1 0.16966900 0.42913800 0.44661900 1
O O12 1 0.10081800 0.29811600 0.81319800 1
O O13 1 0.60081800 0.70188400 0.68680200 1
O O14 1 0.89918200 0.70188400 0.18680200 1
O O15 1 0.39918200 0.29811600 0.31319800 1
O O16 1 0.26834800 0.75294400 0.60348000 1
O O17 1 0.76834800 0.24705600 0.89652000 1
O O18 1 0.73165200 0.24705600 0.39652000 1
O O19 1 0.23165200 0.75294400 0.10348000 1
|
# generated using pymatgen
data_ReClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89070100
_cell_length_b 9.34496200
_cell_length_c 9.44566743
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.62687766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReClO3
_chemical_formula_sum 'Re4 Cl4 O12'
_cell_volume 437.91738067
_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
Re Re0 1 0.42536400 0.72732000 0.22594100 1.0
Re Re1 1 0.57463600 0.22732000 0.27405900 1.0
Re Re2 1 0.57463600 0.27268000 0.77405900 1.0
Re Re3 1 0.42536400 0.77268000 0.72594100 1.0
Cl Cl4 1 0.16986000 0.58115300 0.26882400 1.0
Cl Cl5 1 0.83014000 0.08115300 0.23117600 1.0
Cl Cl6 1 0.83014000 0.41884700 0.73117600 1.0
Cl Cl7 1 0.16986000 0.91884700 0.76882400 1.0
O O8 1 0.42913800 0.66966900 0.05338100 1.0
O O9 1 0.57086200 0.16966900 0.44661900 1.0
O O10 1 0.57086200 0.33033100 0.94661900 1.0
O O11 1 0.42913800 0.83033100 0.55338100 1.0
O O12 1 0.29811600 0.89918200 0.18680200 1.0
O O13 1 0.70188400 0.39918200 0.31319800 1.0
O O14 1 0.70188400 0.10081800 0.81319800 1.0
O O15 1 0.29811600 0.60081800 0.68680200 1.0
O O16 1 0.75294400 0.73165200 0.39652000 1.0
O O17 1 0.24705600 0.23165200 0.10348000 1.0
O O18 1 0.24705600 0.26834800 0.60348000 1.0
O O19 1 0.75294400 0.76834800 0.89652000 1.0
|
[
[
0.5571048825286249,
6.1577453914181,
2.5481842381600006
],
[
1.1913671179105358,
5.774960109231269,
7.220665238160001
],
[
4.535677117764149,
1.7973916090148128,
6.7967777618400005
],
[
3.9014148823822365,
2.1801768912016435,
2.1242967618400006
],
[
4.72431444370607,
5.816605251428535,
3.9141092988140014
],
[
2.914858556733091,
6.116100249220832,
8.586590298814
],
[
0.368467556586705,
2.138531749004377,
5.430852701186001
],
[
2.177923443559682,
1.8390367512120789,
0.7583717011860004
],
[
1.4581468500731447,
7.530483832212802,
3.0869306424220007
],
[
0.2903251503660148,
4.402221668436565,
7.759411642422001
],
[
3.634635150219628,
0.42465316822010923,
6.258031357578
],
[
4.802456849926759,
3.552915331996346,
1.5855503575780006
],
[
0.0068513563900826965,
6.469101498478042,
0.9421403789160006
],
[
1.7416206440490782,
5.4636040021713255,
5.614621378916
],
[
5.085930643902691,
1.4860355019548688,
8.402821621084001
],
[
3.3511613562436957,
2.491532998261587,
3.7303406210840007
],
[
1.6180590552806835,
4.800766077021254,
2.507701862776
],
[
0.13041294515847718,
7.131939423628114,
7.180182862776001
],
[
3.4747229450120902,
3.154370923411658,
6.837260137224001
],
[
4.962369055134296,
0.8231975768047977,
2.164779137224
]
] |
[
[
5.890701,
0,
3.6070140621920565e-16
],
[
-0.7979189997072261,
7.955137000432912,
4.89555829898691e-16
],
[
0,
0,
9.344962
]
] |
[
75,
75,
75,
75,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.857843
| 3.5923
| 0
| 14
| 14
|
[
"Cl",
"O",
"Re"
] |
mp-755299
|
mp-755299
|
LiFeF4
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10281510
_cell_length_b 5.10281510
_cell_length_c 6.31381400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.30715960
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 156.08255967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63684900 0.36315100 0.25000000 1
Li Li1 1 0.36315100 0.63684900 0.75000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.23113500 0.20603300 0.25000000 1
F F5 1 0.20603300 0.23113500 0.75000000 1
F F6 1 0.77521800 0.22478200 0.01845400 1
F F7 1 0.77521800 0.22478200 0.48154600 1
F F8 1 0.22478200 0.77521800 0.51845400 1
F F9 1 0.22478200 0.77521800 0.98154600 1
F F10 1 0.79396700 0.76886500 0.25000000 1
F F11 1 0.76886500 0.79396700 0.75000000 1
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97656600
_cell_length_b 8.27257799
_cell_length_c 6.31381400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li4 Fe4 F16'
_cell_volume 312.16511892
_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 0.50000000 0.86315100 0.25000000 1.0
Li Li1 1 0.50000000 0.13684900 0.75000000 1.0
Li Li2 1 0.00000000 0.36315100 0.25000000 1.0
Li Li3 1 0.00000000 0.63684900 0.75000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.21858400 0.98744900 0.25000000 1.0
F F9 1 0.21858400 0.01255100 0.75000000 1.0
F F10 1 0.50000000 0.72478200 0.01845400 1.0
F F11 1 0.50000000 0.72478200 0.48154600 1.0
F F12 1 0.50000000 0.27521800 0.51845400 1.0
F F13 1 0.50000000 0.27521800 0.98154600 1.0
F F14 1 0.78141600 0.98744900 0.25000000 1.0
F F15 1 0.78141600 0.01255100 0.75000000 1.0
F F16 1 0.71858400 0.48744900 0.25000000 1.0
F F17 1 0.71858400 0.51255100 0.75000000 1.0
F F18 1 0.00000000 0.22478200 0.01845400 1.0
F F19 1 0.00000000 0.22478200 0.48154600 1.0
F F20 1 0.00000000 0.77521800 0.51845400 1.0
F F21 1 0.00000000 0.77521800 0.98154600 1.0
F F22 1 0.28141600 0.48744900 0.25000000 1.0
F F23 1 0.28141600 0.51255100 0.75000000 1.0
|
[
[
0.8323184611303172,
3.0852419902055286,
4.7353605000000005
],
[
2.667645813556645,
1.7593004212696068,
1.5784535000000002
],
[
0,
0,
0
],
[
0,
0,
3.156907
],
[
0.680873377989571,
1.1197433102763052,
4.7353605
],
[
0.8491990040467788,
0.9981356066634566,
1.5784535000000008
],
[
-0.09553782728932253,
3.7555764791389312,
6.197298876444
],
[
-0.09553782728932253,
3.7555764791389312,
3.273422123556
],
[
3.5955021019762845,
1.0889659323362038,
3.0403918764440006
],
[
3.5955021019762845,
1.0889659323362038,
0.11651512355600083
],
[
2.6507652706401834,
3.846406804811678,
4.7353605000000005
],
[
2.8190908966973907,
3.72479910119883,
1.5784535000000004
]
] |
[
[
5.1028151,
0,
3.1245730894278907e-16
],
[
-1.6028508253130378,
4.844542411475135,
3.1245730894278907e-16
],
[
0,
0,
6.313814
]
] |
[
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.766907
| 3.1282
| 0.064316
| 63
| 63
|
[
"F",
"Fe",
"Li"
] |
mp-1176636
|
mp-1176636
|
LiMnF3
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41096812
_cell_length_b 6.41096812
_cell_length_c 6.47982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.65237871
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 253.78398764
_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 0.50010400 0.49989600 0.75000000 1
Li Li1 1 0.00785700 0.99214300 0.25000000 1
Li Li2 1 0.49989600 0.50010400 0.25000000 1
Li Li3 1 0.99214300 0.00785700 0.75000000 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1
F F8 1 0.44788200 0.19376700 0.75000000 1
F F9 1 0.19376700 0.44788200 0.25000000 1
F F10 1 0.45182500 0.19441000 0.25000000 1
F F11 1 0.19441000 0.45182500 0.75000000 1
F F12 1 0.13753000 0.86247000 0.49558300 1
F F13 1 0.86247000 0.13753000 0.99558300 1
F F14 1 0.86247000 0.13753000 0.50441700 1
F F15 1 0.13753000 0.86247000 0.00441700 1
F F16 1 0.54817500 0.80559000 0.75000000 1
F F17 1 0.80559000 0.54817500 0.25000000 1
F F18 1 0.55211800 0.80623300 0.25000000 1
F F19 1 0.80623300 0.55211800 0.75000000 1
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56797800
_cell_length_b 10.35025400
_cell_length_c 6.47982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li8 Mn8 F24'
_cell_volume 507.56797549
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.99989600 0.75000000 1.0
Li Li1 1 0.50000000 0.49214300 0.25000000 1.0
Li Li2 1 0.50000000 0.00010400 0.25000000 1.0
Li Li3 1 0.50000000 0.50785700 0.75000000 1.0
Li Li4 1 0.00000000 0.49989600 0.75000000 1.0
Li Li5 1 0.00000000 0.99214300 0.25000000 1.0
Li Li6 1 0.00000000 0.50010400 0.25000000 1.0
Li Li7 1 0.00000000 0.00785700 0.75000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn12 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn13 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn14 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn15 1 0.75000000 0.75000000 0.00000000 1.0
F F16 1 0.32082450 0.87294250 0.75000000 1.0
F F17 1 0.32082450 0.12705750 0.25000000 1.0
F F18 1 0.32311750 0.87129250 0.25000000 1.0
F F19 1 0.32311750 0.12870750 0.75000000 1.0
F F20 1 0.50000000 0.36247000 0.49558300 1.0
F F21 1 0.50000000 0.63753000 0.99558300 1.0
F F22 1 0.50000000 0.63753000 0.50441700 1.0
F F23 1 0.50000000 0.36247000 0.00441700 1.0
F F24 1 0.67688250 0.12870750 0.75000000 1.0
F F25 1 0.67688250 0.87129250 0.25000000 1.0
F F26 1 0.67917550 0.12705750 0.25000000 1.0
F F27 1 0.67917550 0.87294250 0.75000000 1.0
F F28 1 0.82082450 0.37294250 0.75000000 1.0
F F29 1 0.82082450 0.62705750 0.25000000 1.0
F F30 1 0.82311750 0.37129250 0.25000000 1.0
F F31 1 0.82311750 0.62870750 0.75000000 1.0
F F32 1 0.00000000 0.86247000 0.49558300 1.0
F F33 1 0.00000000 0.13753000 0.99558300 1.0
F F34 1 0.00000000 0.13753000 0.50441700 1.0
F F35 1 0.00000000 0.86247000 0.00441700 1.0
F F36 1 0.17688250 0.62870750 0.75000000 1.0
F F37 1 0.17688250 0.37129250 0.25000000 1.0
F F38 1 0.17917550 0.62705750 0.25000000 1.0
F F39 1 0.17917550 0.37294250 0.75000000 1.0
|
[
[
2.2325804537357583,
3.0551854991043292,
1.6199565000000005
],
[
6.345322590482463,
0.047999201099096785,
4.8598695
],
[
2.2343183015325816,
3.053914806240818,
4.8598695
],
[
-1.8784238352141236,
6.06110110424605,
1.6199565000000005
],
[
-0.9720346823658301,
3.0545501526725736,
6.479826
],
[
-0.9720346823658301,
3.0545501526725736,
3.239913
],
[
1.26141469526834,
6.109100305345147,
3.2399130000000005
],
[
1.26141469526834,
6.109100305345147,
6.479826000000001
],
[
0.37152038449329466,
2.736156062958595,
1.6199565000000002
],
[
2.4946607349258803,
1.183742038865813,
4.8598695
],
[
0.36797717148931763,
2.7602442454625713,
4.8598695
],
[
2.5186891456215177,
1.1876701903621498,
1.6199565000000002
],
[
5.2618998147248535,
0.840184564994118,
3.2685343914420004
],
[
-0.7950010594565148,
5.268915740351029,
0.028621391442000422
],
[
-0.7950010594565148,
5.268915740351029,
3.2112916085580006
],
[
5.2618998147248535,
0.840184564994118,
6.451204608558
],
[
4.098921583779022,
3.348856059882576,
1.6199565000000005
],
[
1.9482096096468218,
4.921430114982997,
4.8598695
],
[
4.0953783707750455,
3.372944242386552,
4.8598695
],
[
1.9722380203424599,
4.925358266479333,
1.6199565000000005
]
] |
[
[
6.410968120000001,
0,
3.9255857937968625e-16
],
[
-1.9440693647316603,
6.109100305345147,
3.925585793796862e-16
],
[
0,
0,
6.479826
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.971859
| 3.5585
| 0.075513
| 63
| 63
|
[
"F",
"Li",
"Mn"
] |
mp-1222990
|
mp-1222990
|
La4Mg
|
# generated using pymatgen
data_La4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81214524
_cell_length_b 3.81214524
_cell_length_c 12.21842655
_cell_angle_alpha 98.96683603
_cell_angle_beta 98.96683603
_cell_angle_gamma 90.05035358
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Mg
_chemical_formula_sum 'La4 Mg1'
_cell_volume 173.19243491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58841500 0.58841500 0.17683000 1
La La1 1 0.19386700 0.19386700 0.38773400 1
La La2 1 0.80613300 0.80613300 0.61226600 1
La La3 1 0.41158500 0.41158500 0.82317000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81214524
_cell_length_b 3.81214524
_cell_length_c 23.83527701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Mg
_chemical_formula_sum 'La8 Mg2'
_cell_volume 346.38500306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08841500 1.0
La La1 1 0.00000000 0.00000000 0.19386700 1.0
La La2 1 0.50000000 0.50000000 0.30613300 1.0
La La3 1 0.00000000 0.00000000 0.41158500 1.0
La La4 1 0.00000000 0.00000000 0.58841500 1.0
La La5 1 0.50000000 0.50000000 0.69386700 1.0
La La6 1 0.00000000 0.00000000 0.80613300 1.0
La La7 1 0.50000000 0.50000000 0.91158500 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.162251901685492,
2.214972122967188,
1.460237878658739
],
[
0.7124041525522995,
0.7297740549837781,
4.50692616068826
],
[
2.96230145774909,
3.034528559611682,
6.521640540549244
],
[
1.5124537086158965,
1.5493304916282724,
9.568328822578763
],
[
0,
0,
0
]
] |
[
[
3.7653948959057977,
0,
-0.5951912371173012
],
[
-0.09068928560440807,
3.76430261459546,
-0.5951912382428037
],
[
0,
0,
12.21894917659761
]
] |
[
57,
57,
57,
57,
12
] |
[
1,
1,
1
] | -0.023603
| 0
| 0.02045
| 139
| 139
|
[
"La",
"Mg"
] |
mp-1222835
|
mp-1222835
|
LaGe2IrRu
|
# generated using pymatgen
data_LaGe2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01006786
_cell_length_b 6.01006786
_cell_length_c 6.01006786
_cell_angle_alpha 138.24490934
_cell_angle_beta 138.24490934
_cell_angle_gamma 60.52811495
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe2IrRu
_chemical_formula_sum 'La1 Ge2 Ir1 Ru1'
_cell_volume 95.25193195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63032200 0.63032200 0.00000000 1
Ge Ge2 1 0.36967800 0.36967800 0.00000000 1
Ir Ir3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_LaGe2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28363800
_cell_length_b 4.28363800
_cell_length_c 10.38193400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe2IrRu
_chemical_formula_sum 'La2 Ge4 Ir2 Ru2'
_cell_volume 190.50386410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.86967800 1.0
Ge Ge3 1 0.00000000 0.00000000 0.63032200 1.0
Ge Ge4 1 0.00000000 0.00000000 0.36967800 1.0
Ge Ge5 1 0.50000000 0.50000000 0.13032200 1.0
Ir Ir6 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1557883171559244,
2.4959577034031595,
-0.35797066062758814
],
[
1.2643498299433746,
1.4638560162562517,
3.3149025235825405
],
[
0.5639074260330237,
2.9698602897445583,
1.4784659315387034
],
[
2.8562307210662756,
0.9899534299148528,
1.478465931416249
]
] |
[
[
4.002392368582901,
0,
-1.5265679986449783
],
[
-0.582254221483602,
3.959813719659411,
-1.5265679984000695
],
[
0,
0,
6.01006786
]
] |
[
57,
32,
32,
77,
44
] |
[
1,
1,
1
] | -0.766264
| 0
| 0
| 119
| 119
|
[
"Ge",
"Ir",
"La",
"Ru"
] |
mp-1179094
|
mp-1179094
|
SrH2
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12805023
_cell_length_b 4.12805023
_cell_length_c 5.73083700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.59901802
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr2 H4'
_cell_volume 84.05923122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33799500 0.66200500 0.75000000 1
Sr Sr1 1 0.66200500 0.33799500 0.25000000 1
H H2 1 0.66829700 0.33170300 0.75000000 1
H H3 1 0.33170300 0.66829700 0.25000000 1
H H4 1 0.00000000 0.00000000 0.50000000 1
H H5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09061800
_cell_length_b 7.17147399
_cell_length_c 5.73083700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr4 H8'
_cell_volume 168.11846208
_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 0.16200500 0.25000000 1.0
Sr Sr1 1 0.00000000 0.33799500 0.75000000 1.0
Sr Sr2 1 0.00000000 0.66200500 0.25000000 1.0
Sr Sr3 1 0.50000000 0.83799500 0.75000000 1.0
H H4 1 0.00000000 0.33170300 0.25000000 1.0
H H5 1 0.50000000 0.16829700 0.75000000 1.0
H H6 1 0.00000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.00000000 0.50000000 1.0
H H8 1 0.50000000 0.83170300 0.25000000 1.0
H H9 1 0.00000000 0.66829700 0.75000000 1.0
H H10 1 0.50000000 0.50000000 0.00000000 1.0
H H11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.045308997839258,
1.1618146440865076,
1.432709250000001
],
[
-3.7223770016499966e-16,
2.4239223519522186,
4.298127750000001
],
[
-1.4738397444105075e-17,
2.3787994375940675,
1.4327092500000005
],
[
2.0453089978392573,
1.2069375584446589,
4.298127750000001
],
[
0,
0,
2.8654185
],
[
0,
0,
0
]
] |
[
[
4.090617995678516,
0,
1.1587777684967722e-15
],
[
-2.045308997839258,
3.585736996038726,
2.527701750444498e-16
],
[
0,
0,
5.730837
]
] |
[
38,
38,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.608498
| 1.5265
| 0.044132
| 63
| 63
|
[
"H",
"Sr"
] |
mp-17757
|
mp-17757
|
Sr5Ge3
|
# generated using pymatgen
data_Sr5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85454090
_cell_length_b 9.85454090
_cell_length_c 9.85454090
_cell_angle_alpha 130.99076733
_cell_angle_beta 130.99076733
_cell_angle_gamma 71.82774822
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ge3
_chemical_formula_sum 'Sr10 Ge6'
_cell_volume 533.34452650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03752500 0.18089300 0.50000000 1
Sr Sr1 1 0.53752500 0.03752500 0.85663200 1
Sr Sr2 1 0.18089300 0.68089300 0.14336800 1
Sr Sr3 1 0.46247500 0.96247500 0.14336800 1
Sr Sr4 1 0.68089300 0.53752500 0.50000000 1
Sr Sr5 1 0.96247500 0.81910700 0.50000000 1
Sr Sr6 1 0.31910700 0.46247500 0.50000000 1
Sr Sr7 1 0.81910700 0.31910700 0.85663200 1
Sr Sr8 1 0.50000000 0.50000000 0.00000000 1
Sr Sr9 1 0.00000000 0.00000000 0.00000000 1
Ge Ge10 1 0.11372600 0.61372600 0.72745300 1
Ge Ge11 1 0.61372600 0.88627400 0.50000000 1
Ge Ge12 1 0.38627400 0.11372600 0.50000000 1
Ge Ge13 1 0.88627400 0.38627400 0.27254700 1
Ge Ge14 1 0.75000000 0.75000000 0.00000000 1
Ge Ge15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Sr5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17466800
_cell_length_b 8.17466800
_cell_length_c 15.96237800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ge3
_chemical_formula_sum 'Sr20 Ge12'
_cell_volume 1066.68905379
_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 0.67831650 0.82168350 0.14079100 1.0
Sr Sr1 1 0.17831650 0.67831650 0.14079100 1.0
Sr Sr2 1 0.82168350 0.32168350 0.14079100 1.0
Sr Sr3 1 0.32168350 0.82168350 0.35920900 1.0
Sr Sr4 1 0.32168350 0.17831650 0.14079100 1.0
Sr Sr5 1 0.82168350 0.67831650 0.35920900 1.0
Sr Sr6 1 0.17831650 0.32168350 0.35920900 1.0
Sr Sr7 1 0.67831650 0.17831650 0.35920900 1.0
Sr Sr8 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr9 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr10 1 0.17831650 0.32168350 0.64079100 1.0
Sr Sr11 1 0.67831650 0.17831650 0.64079100 1.0
Sr Sr12 1 0.32168350 0.82168350 0.64079100 1.0
Sr Sr13 1 0.82168350 0.32168350 0.85920900 1.0
Sr Sr14 1 0.82168350 0.67831650 0.64079100 1.0
Sr Sr15 1 0.32168350 0.17831650 0.85920900 1.0
Sr Sr16 1 0.67831650 0.82168350 0.85920900 1.0
Sr Sr17 1 0.17831650 0.67831650 0.85920900 1.0
Sr Sr18 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr19 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge20 1 0.61372600 0.11372600 0.00000000 1.0
Ge Ge21 1 0.61372600 0.88627400 0.50000000 1.0
Ge Ge22 1 0.38627400 0.11372600 0.50000000 1.0
Ge Ge23 1 0.88627400 0.38627400 0.50000000 1.0
Ge Ge24 1 0.50000000 0.50000000 0.25000000 1.0
Ge Ge25 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge26 1 0.11372600 0.61372600 0.50000000 1.0
Ge Ge27 1 0.11372600 0.38627400 0.00000000 1.0
Ge Ge28 1 0.88627400 0.61372600 0.00000000 1.0
Ge Ge29 1 0.38627400 0.88627400 0.00000000 1.0
Ge Ge30 1 0.00000000 0.00000000 0.75000000 1.0
Ge Ge31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
-0.5516235926998798,
3.9110469562122807,
5.1299271663175094
],
[
2.945979402602553,
4.954196539986509,
2.9485371994247553
],
[
1.2875518135456279,
0.27303295108481546,
6.339116101736609
],
[
2.9468729704562806,
2.321831470268419,
0.12484589630108198
],
[
4.78515480884806,
1.3161825348590444,
4.1577261348438554
],
[
6.444475965758712,
3.3649810540426466,
-2.0565440705916713
],
[
1.1076975642107725,
5.959845475395883,
-1.084343039118017
],
[
4.605300559513205,
7.002995059170113,
-3.2657330060107714
],
[
2.9464261865294166,
3.638014005127464,
-3.3905789021370816
],
[
0,
0,
0
],
[
0.24894757169855006,
2.810533167605201,
8.159244984803337
],
[
4.389349593506818,
0.8274735614942513,
-2.4664834032126617
],
[
1.503502779552015,
6.448554448760676,
5.539866498938499
],
[
5.643904801360283,
4.4654948426497265,
-5.085861889077499
],
[
4.419639279794125,
5.457021007691195,
-0.15859790320562173
],
[
1.4732130932647083,
1.819007002563732,
3.2319809989314594
]
] |
[
[
7.438358129056658,
0,
-3.3905789015275576
],
[
-1.545505755997825,
7.276028010254929,
-3.3905789027466056
],
[
0,
0,
9.8545409
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.552584
| 0
| 0.001813
| 140
| 140
|
[
"Ge",
"Sr"
] |
mp-1218202
|
mp-1218202
|
SrLaCuO4
|
# generated using pymatgen
data_SrLaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85344872
_cell_length_b 6.85344872
_cell_length_c 6.85344872
_cell_angle_alpha 147.20173762
_cell_angle_beta 147.20173762
_cell_angle_gamma 47.06516933
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCuO4
_chemical_formula_sum 'Sr1 La1 Cu1 O4'
_cell_volume 94.09842473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63961800 0.63961800 0.00000000 1
La La1 1 0.36023300 0.36023300 0.00000000 1
Cu Cu2 1 0.00191500 0.00191500 0.00000000 1
O O3 1 0.99444300 0.49444300 0.50000000 1
O O4 1 0.49444300 0.99444300 0.50000000 1
O O5 1 0.83549700 0.83549700 0.00000000 1
O O6 1 0.17385100 0.17385100 0.00000000 1
|
# generated using pymatgen
data_SrLaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86982600
_cell_length_b 3.86982600
_cell_length_c 12.56693801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCuO4
_chemical_formula_sum 'Sr2 La2 Cu2 O8'
_cell_volume 188.19684977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.13961800 1.0
Sr Sr1 1 0.00000000 0.00000000 0.63961800 1.0
La La2 1 0.00000000 0.00000000 0.36023300 1.0
La La3 1 0.50000000 0.50000000 0.86023300 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00191500 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50191500 1.0
O O6 1 0.50000000 0.00000000 0.49444300 1.0
O O7 1 0.00000000 0.50000000 0.49444300 1.0
O O8 1 0.50000000 0.50000000 0.33549700 1.0
O O9 1 0.00000000 0.00000000 0.17385100 1.0
O O10 1 0.00000000 0.50000000 0.99444300 1.0
O O11 1 0.50000000 0.00000000 0.99444300 1.0
O O12 1 0.00000000 0.00000000 0.83549700 1.0
O O13 1 0.50000000 0.50000000 0.67385100 1.0
|
[
[
2.1688525390848317,
2.365591308049562,
0.516092616543574
],
[
1.2214982328704733,
1.3323015513519292,
4.150527321443583
],
[
0.006493489258193879,
0.007082520121251921,
0.022064219048683657
],
[
3.5327823831186866,
1.828669710867971,
5.150588131546069
],
[
1.5158156574428021,
3.677891674641319,
5.150588131492271
],
[
2.833050023369823,
3.0900388061334816,
2.7729684196961117
],
[
0.5895037081077098,
0.6429781752479208,
2.003073914272952
]
] |
[
[
3.7123947304262455,
0,
-1.0925560179400258
],
[
-0.3215387209255253,
3.698443927546695,
-1.0925560180476206
],
[
0,
0,
6.85344872
]
] |
[
38,
57,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.633394
| 0
| 0.011449
| 107
| 107
|
[
"Cu",
"La",
"O",
"Sr"
] |
mp-1079352
|
mp-1079352
|
SrRuO3
|
# generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36079374
_cell_length_b 5.36079374
_cell_length_c 7.47387800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.55919477
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRuO3
_chemical_formula_sum 'Sr2 Ru2 O6'
_cell_volume 124.54563471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75015300 0.24984700 0.25000000 1
Sr Sr1 1 0.24984700 0.75015300 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.05406700 0.94593300 0.25000000 1
O O5 1 0.94593300 0.05406700 0.75000000 1
O O6 1 0.37765700 0.62234300 0.04527800 1
O O7 1 0.62234300 0.37765700 0.95472200 1
O O8 1 0.37765700 0.62234300 0.45472200 1
O O9 1 0.62234300 0.37765700 0.54527800 1
|
# generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26335400
_cell_length_b 10.21288200
_cell_length_c 7.47387800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRuO3
_chemical_formula_sum 'Sr4 Ru4 O12'
_cell_volume 249.09126945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.24984700 0.75000000 1.0
Sr Sr1 1 0.50000000 0.25015300 0.25000000 1.0
Sr Sr2 1 0.50000000 0.74984700 0.75000000 1.0
Sr Sr3 1 0.00000000 0.75015300 0.25000000 1.0
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.44593300 0.75000000 1.0
O O9 1 0.00000000 0.05406700 0.25000000 1.0
O O10 1 0.50000000 0.12234300 0.54527800 1.0
O O11 1 0.00000000 0.37765700 0.45472200 1.0
O O12 1 0.50000000 0.12234300 0.95472200 1.0
O O13 1 0.00000000 0.37765700 0.04527800 1.0
O O14 1 0.00000000 0.94593300 0.75000000 1.0
O O15 1 0.50000000 0.55406700 0.25000000 1.0
O O16 1 0.00000000 0.62234300 0.54527800 1.0
O O17 1 0.50000000 0.87765700 0.45472200 1.0
O O18 1 0.00000000 0.62234300 0.95472200 1.0
O O19 1 0.50000000 0.87765700 0.04527800 1.0
|
[
[
1.184910758759253e-15,
2.5516579292363835,
5.6054085
],
[
1.6316770000875185,
2.5547830711286057,
1.868469500000001
],
[
0,
0,
3.736939
],
[
0,
0,
0
],
[
1.6316770000875194,
4.554261109231522,
5.605408500000001
],
[
5.178608600046639e-16,
0.5521798911334675,
1.8684695
],
[
1.6316770000875183,
1.2494746226153077,
7.135475751916
],
[
1.2448255143730768e-15,
3.8569663777496817,
0.3384022480840009
],
[
1.6316770000875183,
1.2494746226153077,
4.075341248084
],
[
1.2448255143730768e-15,
3.8569663777496817,
3.398536751916001
]
] |
[
[
3.2633540001750356,
0,
9.244329512393397e-16
],
[
-1.6316770000875163,
5.106441000364989,
3.282539447290084e-16
],
[
0,
0,
7.473878
]
] |
[
38,
38,
44,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.148193
| 0
| 0.043008
| 63
| 63
|
[
"O",
"Ru",
"Sr"
] |
mp-31284
|
mp-31284
|
NaSn5
|
# generated using pymatgen
data_NaSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41304000
_cell_length_b 6.41304000
_cell_length_c 8.98792100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn5
_chemical_formula_sum 'Na2 Sn10'
_cell_volume 369.64696435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.79423600 1
Na Na1 1 0.00000000 0.50000000 0.20576400 1
Sn Sn2 1 0.34250800 0.84250800 0.18277500 1
Sn Sn3 1 0.84250800 0.65749200 0.81722500 1
Sn Sn4 1 0.15749200 0.34250800 0.81722500 1
Sn Sn5 1 0.65749200 0.15749200 0.18277500 1
Sn Sn6 1 0.25166500 0.75166500 0.49899900 1
Sn Sn7 1 0.75166500 0.74833500 0.50100100 1
Sn Sn8 1 0.24833500 0.25166500 0.50100100 1
Sn Sn9 1 0.74833500 0.24833500 0.49899900 1
Sn Sn10 1 0.50000000 0.50000000 0.00000000 1
Sn Sn11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NaSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41304000
_cell_length_b 6.41304000
_cell_length_c 8.98792100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn5
_chemical_formula_sum 'Na2 Sn10'
_cell_volume 369.64696435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.79423600 1.0
Na Na1 1 0.00000000 0.50000000 0.20576400 1.0
Sn Sn2 1 0.34250800 0.84250800 0.18277500 1.0
Sn Sn3 1 0.84250800 0.65749200 0.81722500 1.0
Sn Sn4 1 0.15749200 0.34250800 0.81722500 1.0
Sn Sn5 1 0.65749200 0.15749200 0.18277500 1.0
Sn Sn6 1 0.25166500 0.75166500 0.49899900 1.0
Sn Sn7 1 0.75166500 0.74833500 0.50100100 1.0
Sn Sn8 1 0.24833500 0.25166500 0.50100100 1.0
Sn Sn9 1 0.74833500 0.24833500 0.49899900 1.0
Sn Sn10 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.20652,
0,
7.138530423356
],
[
-1.9634272272009853e-16,
3.20652,
1.8493905766440002
],
[
2.196517504319999,
5.40303750432,
1.6427672607750003
],
[
5.40303750432,
4.21652249568,
7.345153739225
],
[
1.0100024956799998,
2.1965175043199996,
7.345153739225
],
[
4.21652249568,
1.01000249568,
1.6427672607750003
],
[
1.6139377115999998,
4.8204577116,
4.4849635910790004
],
[
4.8204577116,
4.799102288399999,
4.5029574089210005
],
[
1.5925822883999998,
1.6139377116,
4.5029574089210005
],
[
4.799102288399999,
1.5925822883999998,
4.4849635910790004
],
[
3.20652,
3.20652,
3.9268544544019706e-16
],
[
0,
0,
0
]
] |
[
[
6.41304,
0,
3.9268544544019706e-16
],
[
-3.9268544544019706e-16,
6.41304,
3.9268544544019706e-16
],
[
0,
0,
8.987921
]
] |
[
11,
11,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.061404
| 0
| 0.016393
| 113
| 113
|
[
"Na",
"Sn"
] |
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