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-989641
|
mp-989641
|
LaOsN3
|
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76671900
_cell_length_b 3.83698300
_cell_length_c 7.40852622
_cell_angle_alpha 82.88486302
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La2 Os2 N6'
_cell_volume 134.45715278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.91947400 0.28720700 1
La La1 1 0.75000000 0.08052600 0.71279300 1
Os Os2 1 0.75000000 0.48367900 0.09402900 1
Os Os3 1 0.25000000 0.51632100 0.90597100 1
N N4 1 0.25000000 0.53862500 0.63160500 1
N N5 1 0.75000000 0.46137500 0.36839500 1
N N6 1 0.75000000 0.98543100 0.09278500 1
N N7 1 0.25000000 0.29732700 0.53475200 1
N N8 1 0.75000000 0.70267300 0.46524800 1
N N9 1 0.25000000 0.01456900 0.90721500 1
|
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83698300
_cell_length_b 4.76671900
_cell_length_c 7.40852622
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.11513698
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La2 Os2 N6'
_cell_volume 134.45715286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91947400 0.75000000 0.71279300 1.0
La La1 1 0.08052600 0.25000000 0.28720700 1.0
Os Os2 1 0.48367900 0.25000000 0.90597100 1.0
Os Os3 1 0.51632100 0.75000000 0.09402900 1.0
N N4 1 0.53862500 0.75000000 0.36839500 1.0
N N5 1 0.46137500 0.25000000 0.63160500 1.0
N N6 1 0.98543100 0.25000000 0.90721500 1.0
N N7 1 0.29732700 0.75000000 0.46524800 1.0
N N8 1 0.70267300 0.25000000 0.53475200 1.0
N N9 1 0.01456900 0.75000000 0.09278500 1.0
|
[
[
3.50083781025837,
1.19167975,
4.843753963094944
],
[
0.30659753892863234,
3.57503925,
2.0895095884255594
],
[
1.84157652225942,
3.57503925,
6.482035335832125
],
[
1.9658588269275823,
1.1916797499999998,
0.4512282156883782
],
[
2.050779864955849,
1.1916797499999998,
2.4732756620071314
],
[
1.7566554842311528,
3.57503925,
4.459987889513372
],
[
3.7519648235846965,
3.5750392499999997,
6.252787548014881
],
[
1.1320533300677238,
1.19167975,
3.3054935833715566
],
[
2.6753820191192785,
3.57503925,
3.627769968148947
],
[
0.05547052560230537,
1.1916797499999998,
0.6804760035056215
]
] |
[
[
3.8074353491870023,
0,
-0.4752626684794965
],
[
-2.918773582892436e-16,
4.766719,
2.918773582892436e-16
],
[
0,
0,
7.40852622
]
] |
[
57,
57,
76,
76,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.588535
| 0
| 0.024899
| 11
| 11
|
[
"La",
"N",
"Os"
] |
mp-867334
|
mp-867334
|
KYGeS4
|
# generated using pymatgen
data_KYGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71187800
_cell_length_b 6.54213100
_cell_length_c 8.70463875
_cell_angle_alpha 72.67936380
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYGeS4
_chemical_formula_sum 'K2 Y2 Ge2 S8'
_cell_volume 364.88824410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99087100 0.73317300 0.06537900 1
K K1 1 0.49087100 0.26682700 0.93462100 1
Y Y2 1 0.50911000 0.22841700 0.44909700 1
Y Y3 1 0.00911000 0.77158300 0.55090300 1
Ge Ge4 1 0.47414400 0.77478300 0.32548300 1
Ge Ge5 1 0.97414400 0.22521700 0.67451700 1
S S6 1 0.47213900 0.56940700 0.16630400 1
S S7 1 0.23632700 0.02503100 0.28063600 1
S S8 1 0.74491500 0.98228200 0.29857000 1
S S9 1 0.90549500 0.43403400 0.42691200 1
S S10 1 0.40549500 0.56596600 0.57308800 1
S S11 1 0.24491500 0.01771800 0.70143000 1
S S12 1 0.73632700 0.97496900 0.71936400 1
S S13 1 0.97213900 0.43059300 0.83369600 1
|
# generated using pymatgen
data_KYGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54213100
_cell_length_b 6.71187800
_cell_length_c 8.70463875
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.32063620
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYGeS4
_chemical_formula_sum 'K2 Y2 Ge2 S8'
_cell_volume 364.88824408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73317300 0.00912900 0.93462100 1.0
K K1 1 0.26682700 0.50912900 0.06537900 1.0
Y Y2 1 0.22841700 0.49089000 0.55090300 1.0
Y Y3 1 0.77158300 0.99089000 0.44909700 1.0
Ge Ge4 1 0.77478300 0.52585600 0.67451700 1.0
Ge Ge5 1 0.22521700 0.02585600 0.32548300 1.0
S S6 1 0.56940700 0.52786100 0.83369600 1.0
S S7 1 0.02503100 0.76367300 0.71936400 1.0
S S8 1 0.98228200 0.25508500 0.70143000 1.0
S S9 1 0.43403400 0.09450500 0.57308800 1.0
S S10 1 0.56596600 0.59450500 0.42691200 1.0
S S11 1 0.01771800 0.75508500 0.29857000 1.0
S S12 1 0.97496900 0.26367300 0.28063600 1.0
S S13 1 0.43059300 0.02786100 0.16630400 1.0
|
[
[
4.579009332097992,
6.650605265737999,
6.707526169701097
],
[
1.66645978923898,
3.294666265738,
0.04939764335679891
],
[
1.4265713202884271,
3.4170842085799995,
4.350520398539745
],
[
4.818897801048546,
0.061145208579999985,
2.4064034145181497
],
[
4.838883302236823,
3.182396682432,
4.362370393744936
],
[
1.4065858191001486,
6.538335682432,
2.3945534193129614
],
[
3.5562138359731215,
3.1689393670419994,
6.147979988220608
],
[
0.15633033757618567,
1.5861979921059999,
6.213050497168404
],
[
6.134811899445124,
4.99977860037,
4.192489434723137
],
[
2.7107459446103714,
6.07757196961,
4.143149507019271
],
[
3.5347231767266005,
2.7216329696100003,
2.613774306038625
],
[
0.11065722189184839,
1.6438396003699998,
2.564434378334761
],
[
6.089138783760786,
4.9421369921060005,
0.5438733158894942
],
[
2.6892552853638505,
6.524878367042,
0.6089438248372898
]
] |
[
[
6.245469121336972,
0,
-1.9477149369421052
],
[
-4.109839954483769e-16,
6.711878,
4.109839954483769e-16
],
[
0,
0,
8.70463875
]
] |
[
19,
19,
39,
39,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.536794
| 2.4176
| 0
| 4
| 4
|
[
"Ge",
"K",
"S",
"Y"
] |
mp-27314
|
mp-27314
|
SbClF8
|
# generated using pymatgen
data_SbClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43311600
_cell_length_b 5.77771841
_cell_length_c 10.63742071
_cell_angle_alpha 89.97359014
_cell_angle_beta 92.78325285
_cell_angle_gamma 92.96842792
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbClF8
_chemical_formula_sum 'Sb2 Cl2 F16'
_cell_volume 333.07730273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sb Sb1 1 0.00000000 0.00000000 0.50000000 1
Cl Cl2 1 0.59468700 0.61688200 0.75309500 1
Cl Cl3 1 0.40531300 0.38311800 0.24690500 1
F F4 1 0.72793200 0.05105800 0.10064200 1
F F5 1 0.27206800 0.94894200 0.89935800 1
F F6 1 0.70002900 0.97136500 0.40003700 1
F F7 1 0.29997100 0.02863500 0.59996300 1
F F8 1 0.41946300 0.48002300 0.84960300 1
F F9 1 0.58053700 0.51997700 0.15039700 1
F F10 1 0.43335100 0.53664400 0.62789800 1
F F11 1 0.56664900 0.46335600 0.37210200 1
F F12 1 0.82331300 0.72197900 0.92529600 1
F F13 1 0.17668700 0.27802100 0.07470400 1
F F14 1 0.85983700 0.79919500 0.63168100 1
F F15 1 0.14016300 0.20080500 0.36831900 1
F F16 1 0.86371200 0.18880000 0.87066300 1
F F17 1 0.13628800 0.81120000 0.12933700 1
F F18 1 0.88866000 0.26680700 0.57990400 1
F F19 1 0.11134000 0.73319300 0.42009600 1
|
# generated using pymatgen
data_SbClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43311600
_cell_length_b 5.77771841
_cell_length_c 10.63742071
_cell_angle_alpha 89.97359014
_cell_angle_beta 92.78325285
_cell_angle_gamma 92.96842792
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbClF8
_chemical_formula_sum 'Sb2 Cl2 F16'
_cell_volume 333.07730259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sb Sb1 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl2 1 0.59468700 0.61688200 0.75309500 1.0
Cl Cl3 1 0.40531300 0.38311800 0.24690500 1.0
F F4 1 0.72793200 0.05105800 0.10064200 1.0
F F5 1 0.27206800 0.94894200 0.89935800 1.0
F F6 1 0.70002900 0.97136500 0.40003700 1.0
F F7 1 0.29997100 0.02863500 0.59996300 1.0
F F8 1 0.41946300 0.48002300 0.84960300 1.0
F F9 1 0.58053700 0.51997700 0.15039700 1.0
F F10 1 0.43335100 0.53664400 0.62789800 1.0
F F11 1 0.56664900 0.46335600 0.37210200 1.0
F F12 1 0.82331300 0.72197900 0.92529600 1.0
F F13 1 0.17668700 0.27802100 0.07470400 1.0
F F14 1 0.85983700 0.79919500 0.63168100 1.0
F F15 1 0.14016300 0.20080500 0.36831900 1.0
F F16 1 0.86371200 0.18880000 0.87066300 1.0
F F17 1 0.13628800 0.81120000 0.12933700 1.0
F F18 1 0.88866000 0.26680700 0.57990400 1.0
F F19 1 0.11134000 0.73319300 0.42009600 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.318710355
],
[
3.3419079089973023,
2.2105731471220618,
2.7843431672883883
],
[
2.384225935481017,
3.559380619399119,
8.119561007643565
],
[
4.234412399560687,
5.475351467110143,
9.761419844965161
],
[
1.4917214449176333,
0.29460229941103877,
1.1424843299667915
],
[
3.8074263288277415,
0.16522262610433383,
6.566816954706447
],
[
1.9187075156505786,
5.604731140416848,
4.337087220225506
],
[
2.4319978756476415,
3.0002432496543845,
1.7118838026170586
],
[
3.294135968830678,
2.7697105168667977,
9.192020372314895
],
[
2.4904101315982827,
2.6735426974401886,
4.07376630563166
],
[
3.2357237128800365,
3.0964110690809936,
6.830137869300294
],
[
4.5511253439198205,
1.6041683161219853,
1.0126049692680172
],
[
1.1750085005584994,
4.165785450399197,
9.891299205663936
],
[
4.726209841511939,
1.158635566086286,
4.145341383501317
],
[
0.9999240029663805,
4.611318200434896,
6.758562791430635
],
[
4.930007010015076,
4.6805864954019825,
1.6058372001491064
],
[
0.7961268344632446,
1.0893672711191995,
9.298066974782845
],
[
5.042035101277205,
4.230489711936965,
4.705137050594747
],
[
0.6840987432011159,
1.539464054584217,
6.198767124337206
]
] |
[
[
5.426706950302065,
0,
0.2638202892107913
],
[
0.29942689417625495,
5.769953766521182,
0.002663175721161263
],
[
0,
0,
10.63742071
]
] |
[
51,
51,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.979294
| 3.1793
| 0
| 2
| 2
|
[
"Cl",
"F",
"Sb"
] |
mp-8277
|
mp-8277
|
Sr(CdP)2
|
# generated using pymatgen
data_Sr(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38889116
_cell_length_b 4.38889116
_cell_length_c 7.33156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CdP)2
_chemical_formula_sum 'Sr1 Cd2 P2'
_cell_volume 122.30301866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.63520900 1
Cd Cd2 1 0.66666700 0.33333300 0.36479100 1
P P3 1 0.66666700 0.33333300 0.74722200 1
P P4 1 0.33333300 0.66666700 0.25277800 1
|
# generated using pymatgen
data_Sr(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38889116
_cell_length_b 4.38889116
_cell_length_c 7.33156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CdP)2
_chemical_formula_sum 'Sr1 Cd2 P2'
_cell_volume 122.30300294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.33333333 0.66666667 0.63520900 1.0
Cd Cd2 1 0.66666667 0.33333333 0.36479100 1.0
P P3 1 0.66666667 0.33333333 0.74722200 1.0
P P4 1 0.33333333 0.66666667 0.25277800 1.0
|
[
[
0,
0,
0
],
[
2.1944459985931877,
1.2669636657766776,
2.674490022288001
],
[
-2.364364999039905e-16,
2.5339273315533557,
4.657077977712
],
[
-2.364364999039905e-16,
2.5339273315533557,
1.8532590959039994
],
[
2.1944459985931877,
1.2669636657766776,
5.478308904096001
]
] |
[
[
4.3888919971863745,
0,
1.2432719163817666e-15
],
[
-2.1944459985931877,
3.800890997330033,
2.687420755450057e-16
],
[
0,
0,
7.331568
]
] |
[
38,
48,
48,
15,
15
] |
[
1,
1,
1
] | -0.588414
| 0.7105
| 0
| 164
| 164
|
[
"Sr",
"Cd",
"P"
] |
mp-10998
|
mp-10998
|
Yb2Ge2Ir
|
# generated using pymatgen
data_Yb2Ge2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87360609
_cell_length_b 5.87360609
_cell_length_c 10.31633654
_cell_angle_alpha 62.99144111
_cell_angle_beta 62.99144111
_cell_angle_gamma 43.15752045
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Ge2Ir
_chemical_formula_sum 'Yb4 Ge4 Ir2'
_cell_volume 212.43896228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.81607300 0.81607300 0.11040500 1
Yb Yb1 1 0.00315000 0.00315000 0.32534400 1
Yb Yb2 1 0.18392700 0.18392700 0.88959500 1
Yb Yb3 1 0.99685000 0.99685000 0.67465600 1
Ge Ge4 1 0.49035800 0.49035800 0.87884900 1
Ge Ge5 1 0.35208900 0.35208900 0.56276300 1
Ge Ge6 1 0.50964200 0.50964200 0.12115100 1
Ge Ge7 1 0.64791100 0.64791100 0.43723700 1
Ir Ir8 1 0.72432300 0.72432300 0.63097000 1
Ir Ir9 1 0.27567700 0.27567700 0.36903000 1
|
# generated using pymatgen
data_Yb2Ge2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92388400
_cell_length_b 4.32038800
_cell_length_c 10.31633654
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.23223431
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Ge2Ir
_chemical_formula_sum 'Yb8 Ge8 Ir4'
_cell_volume 424.87792422
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.81607300 0.00000000 0.88959500 1.0
Yb Yb1 1 0.50315000 0.50000000 0.67465600 1.0
Yb Yb2 1 0.18392700 0.00000000 0.11040500 1.0
Yb Yb3 1 0.49685000 0.50000000 0.32534400 1.0
Yb Yb4 1 0.31607300 0.50000000 0.88959500 1.0
Yb Yb5 1 0.00315000 0.00000000 0.67465600 1.0
Yb Yb6 1 0.68392700 0.50000000 0.11040500 1.0
Yb Yb7 1 0.99685000 0.00000000 0.32534400 1.0
Ge Ge8 1 0.49035800 0.00000000 0.12115100 1.0
Ge Ge9 1 0.35208900 0.00000000 0.43723700 1.0
Ge Ge10 1 0.50964200 0.00000000 0.87884900 1.0
Ge Ge11 1 0.64791100 0.00000000 0.56276300 1.0
Ge Ge12 1 0.99035800 0.50000000 0.12115100 1.0
Ge Ge13 1 0.85208900 0.50000000 0.43723700 1.0
Ge Ge14 1 0.00964200 0.50000000 0.87884900 1.0
Ge Ge15 1 0.14791100 0.50000000 0.56276300 1.0
Ir Ir16 1 0.22432300 0.50000000 0.36903000 1.0
Ir Ir17 1 0.77567700 0.50000000 0.63097000 1.0
Ir Ir18 1 0.72432300 0.00000000 0.36903000 1.0
Ir Ir19 1 0.27567700 0.00000000 0.63097000 1.0
|
[
[
3.9540421043102993,
1.4046148539235401,
2.038967857804628
],
[
1.3772193924456961,
3.6464805274400782,
3.5219043776283656
],
[
2.2881511661754423,
4.051280697908237,
8.989197957126892
],
[
4.864973878040044,
1.8094150243916962,
7.506261437303156
],
[
2.3467844037059695,
0.766198691821497,
8.74457540532789
],
[
2.9752934984058235,
3.9994933373302497,
6.122385244085117
],
[
3.8954088667797717,
4.6896968600102795,
2.2835904096036295
],
[
3.2668997720799178,
1.4564022145015276,
4.905780570846403
],
[
4.921486647245287,
5.021518971577136,
7.270485648783597
],
[
1.3207066232404534,
0.4343765802546393,
3.7576801661479236
]
] |
[
[
4.2013871387856865,
0,
1.007024610995527
],
[
2.040806131700054,
5.455895551831775,
0.7533674805848717
],
[
0,
0,
9.267773723351121
]
] |
[
70,
70,
70,
70,
32,
32,
32,
32,
77,
77
] |
[
1,
1,
1
] | -0.767654
| 0
| 0
| 12
| 12
|
[
"Ge",
"Ir",
"Yb"
] |
mp-20051
|
mp-20051
|
CeBPt4
|
# generated using pymatgen
data_CeBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48061764
_cell_length_b 5.48061764
_cell_length_c 7.73031100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999565
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBPt4
_chemical_formula_sum 'Ce2 B2 Pt8'
_cell_volume 201.08821801
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.66666700 0.33333300 0.50000000 1
B B3 1 0.33333300 0.66666700 0.50000000 1
Pt Pt4 1 0.66666700 0.33333300 0.00000000 1
Pt Pt5 1 0.50000000 0.50000000 0.30007600 1
Pt Pt6 1 0.50000000 0.00000000 0.30007600 1
Pt Pt7 1 0.50000000 0.00000000 0.69992400 1
Pt Pt8 1 0.50000000 0.50000000 0.69992400 1
Pt Pt9 1 0.00000000 0.50000000 0.69992400 1
Pt Pt10 1 0.33333300 0.66666700 0.00000000 1
Pt Pt11 1 0.00000000 0.50000000 0.30007600 1
|
# generated using pymatgen
data_CeBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48061764
_cell_length_b 5.48061764
_cell_length_c 7.73031100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBPt4
_chemical_formula_sum 'Ce2 B2 Pt8'
_cell_volume 201.08820923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.66666667 0.33333333 0.50000000 1.0
B B3 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.30007600 1.0
Pt Pt6 1 0.50000000 0.00000000 0.30007600 1.0
Pt Pt7 1 0.50000000 0.00000000 0.69992400 1.0
Pt Pt8 1 0.50000000 0.50000000 0.69992400 1.0
Pt Pt9 1 0.00000000 0.50000000 0.69992400 1.0
Pt Pt10 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.30007600 1.0
|
[
[
0,
0,
3.8651555
],
[
0,
0,
0
],
[
-2.119034244364218e-15,
3.1642360004296615,
3.8651555
],
[
2.7403090001759236,
1.582118000214831,
3.8651555000000006
],
[
-2.119034244364218e-15,
3.1642360004296615,
7.412382694082688e-16
],
[
-2.6645352591003757e-15,
4.746354000644493,
5.410630196364001
],
[
1.3701545000879611,
2.373177000322246,
5.410630196364001
],
[
1.3701545000879611,
2.373177000322246,
2.3196808036360013
],
[
-2.6645352591003757e-15,
4.746354000644493,
2.3196808036360004
],
[
4.110463500263885,
2.3731770003222468,
2.3196808036360017
],
[
2.7403090001759236,
1.582118000214831,
7.730311000000001
],
[
4.110463500263885,
2.3731770003222468,
5.410630196364002
]
] |
[
[
5.480618000351849,
0,
1.5525327232071543e-15
],
[
-2.740309000175927,
4.746354000644493,
3.355910425088261e-16
],
[
0,
0,
7.730311
]
] |
[
58,
58,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.760741
| 0
| 0
| 191
| 191
|
[
"B",
"Ce",
"Pt"
] |
mp-9571
|
mp-9571
|
Ca(ZnAs)2
|
# generated using pymatgen
data_Ca(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19677855
_cell_length_b 4.19677855
_cell_length_c 7.03991700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnAs)2
_chemical_formula_sum 'Ca1 Zn2 As2'
_cell_volume 107.38169132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.33333300 0.66666700 0.63101800 1
Zn Zn2 1 0.66666700 0.33333300 0.36898200 1
As As3 1 0.33333300 0.66666700 0.25764800 1
As As4 1 0.66666700 0.33333300 0.74235200 1
|
# generated using pymatgen
data_Ca(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19677855
_cell_length_b 4.19677855
_cell_length_c 7.03991700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnAs)2
_chemical_formula_sum 'Ca1 Zn2 As2'
_cell_volume 107.38170062
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.33333333 0.66666667 0.63101800 1.0
Zn Zn2 1 0.66666667 0.33333333 0.36898200 1.0
As As3 1 0.33333333 0.66666667 0.25764800 1.0
As As4 1 0.66666667 0.33333333 0.74235200 1.0
|
[
[
0,
0,
0
],
[
2.0983889987436806,
1.2115056659514223,
2.5976026544940005
],
[
3.641124392501659e-18,
2.4230113319028446,
4.442314345506001
],
[
2.0983889987436806,
1.2115056659514223,
5.226096464784001
],
[
3.641124392501659e-18,
2.4230113319028446,
1.8138205352159997
]
] |
[
[
4.19677799748736,
0,
1.1888504494778917e-15
],
[
-2.0983889987436806,
3.6345169978542673,
2.5697857089938855e-16
],
[
0,
0,
7.039917
]
] |
[
20,
30,
30,
33,
33
] |
[
1,
1,
1
] | -0.659964
| 0.3906
| 0
| 164
| 164
|
[
"Ca",
"Zn",
"As"
] |
mp-1106107
|
mp-1106107
|
Dy2Fe17
|
# generated using pymatgen
data_Dy2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40629532
_cell_length_b 6.40629532
_cell_length_c 6.40629518
_cell_angle_alpha 83.15476758
_cell_angle_beta 83.15476758
_cell_angle_gamma 83.15476581
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Fe17
_chemical_formula_sum 'Dy2 Fe17'
_cell_volume 257.70946221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65822300 0.65822300 0.65822300 1
Dy Dy1 1 0.34177700 0.34177700 0.34177700 1
Fe Fe2 1 0.90235600 0.90235600 0.90235600 1
Fe Fe3 1 0.09764400 0.09764400 0.09764400 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.70685900 0.29314100 0.00000000 1
Fe Fe8 1 0.00000000 0.70685900 0.29314100 1
Fe Fe9 1 0.29314100 0.00000000 0.70685900 1
Fe Fe10 1 0.00000000 0.29314100 0.70685900 1
Fe Fe11 1 0.70685900 0.00000000 0.29314100 1
Fe Fe12 1 0.29314100 0.70685900 0.00000000 1
Fe Fe13 1 0.34422300 0.34422300 0.84477100 1
Fe Fe14 1 0.84477100 0.34422300 0.34422300 1
Fe Fe15 1 0.34422300 0.84477100 0.34422300 1
Fe Fe16 1 0.65577700 0.65577700 0.15522900 1
Fe Fe17 1 0.15522900 0.65577700 0.65577700 1
Fe Fe18 1 0.65577700 0.15522900 0.65577700 1
|
# generated using pymatgen
data_Dy2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50283202
_cell_length_b 8.50283202
_cell_length_c 12.34791944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Fe17
_chemical_formula_sum 'Dy6 Fe51'
_cell_volume 773.12838415
_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
Dy Dy0 1 0.33333333 0.66666667 0.32488967 1.0
Dy Dy1 1 0.33333333 0.66666667 0.00844367 1.0
Dy Dy2 1 0.00000000 0.00000000 0.65822300 1.0
Dy Dy3 1 0.00000000 0.00000000 0.34177700 1.0
Dy Dy4 1 0.66666667 0.33333333 0.99155633 1.0
Dy Dy5 1 0.66666667 0.33333333 0.67511033 1.0
Fe Fe6 1 0.33333333 0.66666667 0.56902267 1.0
Fe Fe7 1 0.33333333 0.66666667 0.76431067 1.0
Fe Fe8 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe9 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe10 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe11 1 0.37352567 0.33333333 0.33333333 1.0
Fe Fe12 1 0.00000000 0.70685900 0.00000000 1.0
Fe Fe13 1 0.29314100 0.29314100 0.00000000 1.0
Fe Fe14 1 0.00000000 0.29314100 0.00000000 1.0
Fe Fe15 1 0.70685900 0.70685900 0.00000000 1.0
Fe Fe16 1 0.95980767 0.33333333 0.33333333 1.0
Fe Fe17 1 0.16648400 0.33296800 0.17773900 1.0
Fe Fe18 1 0.66703200 0.83351600 0.17773900 1.0
Fe Fe19 1 0.16648400 0.83351600 0.17773900 1.0
Fe Fe20 1 0.50018267 0.00036533 0.15559433 1.0
Fe Fe21 1 0.99963467 0.49981733 0.15559433 1.0
Fe Fe22 1 0.50018267 0.49981733 0.15559433 1.0
Fe Fe23 1 0.00000000 0.00000000 0.90235600 1.0
Fe Fe24 1 0.00000000 0.00000000 0.09764400 1.0
Fe Fe25 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe26 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe27 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe28 1 0.04019233 0.66666667 0.66666667 1.0
Fe Fe29 1 0.66666667 0.04019233 0.33333333 1.0
Fe Fe30 1 0.95980767 0.62647433 0.33333333 1.0
Fe Fe31 1 0.66666667 0.62647433 0.33333333 1.0
Fe Fe32 1 0.37352567 0.04019233 0.33333333 1.0
Fe Fe33 1 0.62647433 0.66666667 0.66666667 1.0
Fe Fe34 1 0.83315067 0.66630133 0.51107233 1.0
Fe Fe35 1 0.33369867 0.16684933 0.51107233 1.0
Fe Fe36 1 0.83315067 0.16684933 0.51107233 1.0
Fe Fe37 1 0.16684933 0.33369867 0.48892767 1.0
Fe Fe38 1 0.66630133 0.83315067 0.48892767 1.0
Fe Fe39 1 0.16684933 0.83315067 0.48892767 1.0
Fe Fe40 1 0.66666667 0.33333333 0.23568933 1.0
Fe Fe41 1 0.66666667 0.33333333 0.43097733 1.0
Fe Fe42 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe43 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe44 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe45 1 0.70685900 0.00000000 0.00000000 1.0
Fe Fe46 1 0.33333333 0.37352567 0.66666667 1.0
Fe Fe47 1 0.62647433 0.95980767 0.66666667 1.0
Fe Fe48 1 0.33333333 0.95980767 0.66666667 1.0
Fe Fe49 1 0.04019233 0.37352567 0.66666667 1.0
Fe Fe50 1 0.29314100 0.00000000 0.00000000 1.0
Fe Fe51 1 0.49981733 0.99963467 0.84440567 1.0
Fe Fe52 1 0.00036533 0.50018267 0.84440567 1.0
Fe Fe53 1 0.49981733 0.50018267 0.84440567 1.0
Fe Fe54 1 0.83351600 0.66703200 0.82226100 1.0
Fe Fe55 1 0.33296800 0.16648400 0.82226100 1.0
Fe Fe56 1 0.83351600 0.16648400 0.82226100 1.0
|
[
[
2.405428058522251,
2.1615543220376083,
2.7114536818871113
],
[
4.63257642546073,
4.162903795499875,
5.221946406144299
],
[
0.6872189098340338,
0.617545388428829,
0.7746489181957386
],
[
6.350785574148946,
5.706912729108653,
7.158751169835671
],
[
0,
0,
3.20314759
],
[
0.3386875021811171,
3.1622290587687414,
0.38177622700785263
],
[
3.8576897441726072,
6.324458117537483,
7.5516238610235575
],
[
4.694634579488991,
1.8539579770330552,
0.7635524540157052
],
[
1.864561286285505,
4.486811662782507e-17,
4.752175934562238
],
[
0.4788086182084845,
4.470500140504428,
2.417671699453467
],
[
4.496068193335241,
4.217588170831213e-18,
2.417671699453467
],
[
0.1985663861537497,
1.8539579770330552,
4.7521759345622385
],
[
2.3433699044939895,
4.470500140504428,
0.7635524540157052
],
[
4.6153614664929075,
4.147434170944378,
1.9958830697703345
],
[
4.2763027628094,
0.9817393091272248,
4.820346655776321
],
[
1.4315611017277015,
4.147434170944378,
4.820346655776321
],
[
2.422643017490073,
2.177023946593104,
5.937517018261075
],
[
2.7617017211735804,
5.342718808410257,
3.113053432255089
],
[
5.606443382255279,
2.177023946593104,
3.1130534322550885
]
] |
[
[
6.360629479620746,
0,
0.763552454015705
],
[
0.6773750043622342,
6.324458117537483,
0.7635524540157052
],
[
0,
0,
6.40629518
]
] |
[
66,
66,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.007608
| 0
| 0.021584
| 166
| 166
|
[
"Dy",
"Fe"
] |
mp-1106140
|
mp-1106140
|
Y2Co17
|
# generated using pymatgen
data_Y2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28216306
_cell_length_b 6.28216306
_cell_length_c 6.28216328
_cell_angle_alpha 82.90395482
_cell_angle_beta 82.90395482
_cell_angle_gamma 82.90395064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co17
_chemical_formula_sum 'Y2 Co17'
_cell_volume 242.66543342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65577500 0.65577500 0.65577500 1
Y Y1 1 0.34422500 0.34422500 0.34422500 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.28817500 0.71182500 0.00000000 1
Co Co6 1 0.71182500 0.00000000 0.28817500 1
Co Co7 1 0.00000000 0.28817500 0.71182500 1
Co Co8 1 0.28817500 0.00000000 0.71182500 1
Co Co9 1 0.00000000 0.71182500 0.28817500 1
Co Co10 1 0.71182500 0.28817500 0.00000000 1
Co Co11 1 0.34545700 0.34545700 0.84997700 1
Co Co12 1 0.34545700 0.84997700 0.34545700 1
Co Co13 1 0.84997700 0.34545700 0.34545700 1
Co Co14 1 0.65454300 0.65454300 0.15002300 1
Co Co15 1 0.65454300 0.15002300 0.65454300 1
Co Co16 1 0.15002300 0.65454300 0.65454300 1
Co Co17 1 0.90350800 0.90350800 0.90350800 1
Co Co18 1 0.09649200 0.09649200 0.09649200 1
|
# generated using pymatgen
data_Y2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31748424
_cell_length_b 8.31748424
_cell_length_c 12.15107100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co17
_chemical_formula_sum 'Y6 Co51'
_cell_volume 727.99628550
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.32244167 1.0
Y Y1 1 0.33333333 0.66666667 0.01089167 1.0
Y Y2 1 0.00000000 0.00000000 0.65577500 1.0
Y Y3 1 0.00000000 0.00000000 0.34422500 1.0
Y Y4 1 0.66666667 0.33333333 0.98910833 1.0
Y Y5 1 0.66666667 0.33333333 0.67755833 1.0
Co Co6 1 0.16666667 0.33333333 0.83333333 1.0
Co Co7 1 0.83333333 0.16666667 0.16666667 1.0
Co Co8 1 0.33333333 0.16666667 0.16666667 1.0
Co Co9 1 0.95484167 0.33333333 0.33333333 1.0
Co Co10 1 0.71182500 0.71182500 0.00000000 1.0
Co Co11 1 0.00000000 0.28817500 0.00000000 1.0
Co Co12 1 0.28817500 0.28817500 0.00000000 1.0
Co Co13 1 0.00000000 0.71182500 0.00000000 1.0
Co Co14 1 0.37849167 0.33333333 0.33333333 1.0
Co Co15 1 0.16516000 0.33032000 0.18029700 1.0
Co Co16 1 0.16516000 0.83484000 0.18029700 1.0
Co Co17 1 0.66968000 0.83484000 0.18029700 1.0
Co Co18 1 0.50150667 0.00301333 0.15303633 1.0
Co Co19 1 0.50150667 0.49849333 0.15303633 1.0
Co Co20 1 0.99698667 0.49849333 0.15303633 1.0
Co Co21 1 0.33333333 0.66666667 0.57017467 1.0
Co Co22 1 0.33333333 0.66666667 0.76315867 1.0
Co Co23 1 0.83333333 0.66666667 0.16666667 1.0
Co Co24 1 0.50000000 0.50000000 0.50000000 1.0
Co Co25 1 0.00000000 0.50000000 0.50000000 1.0
Co Co26 1 0.62150833 0.66666667 0.66666667 1.0
Co Co27 1 0.37849167 0.04515833 0.33333333 1.0
Co Co28 1 0.66666667 0.62150833 0.33333333 1.0
Co Co29 1 0.95484167 0.62150833 0.33333333 1.0
Co Co30 1 0.66666667 0.04515833 0.33333333 1.0
Co Co31 1 0.04515833 0.66666667 0.66666667 1.0
Co Co32 1 0.83182667 0.66365333 0.51363033 1.0
Co Co33 1 0.83182667 0.16817333 0.51363033 1.0
Co Co34 1 0.33634667 0.16817333 0.51363033 1.0
Co Co35 1 0.16817333 0.33634667 0.48636967 1.0
Co Co36 1 0.16817333 0.83182667 0.48636967 1.0
Co Co37 1 0.66365333 0.83182667 0.48636967 1.0
Co Co38 1 0.00000000 0.00000000 0.90350800 1.0
Co Co39 1 0.00000000 0.00000000 0.09649200 1.0
Co Co40 1 0.50000000 0.00000000 0.50000000 1.0
Co Co41 1 0.16666667 0.83333333 0.83333333 1.0
Co Co42 1 0.66666667 0.83333333 0.83333333 1.0
Co Co43 1 0.28817500 0.00000000 0.00000000 1.0
Co Co44 1 0.04515833 0.37849167 0.66666667 1.0
Co Co45 1 0.33333333 0.95484167 0.66666667 1.0
Co Co46 1 0.62150833 0.95484167 0.66666667 1.0
Co Co47 1 0.33333333 0.37849167 0.66666667 1.0
Co Co48 1 0.71182500 0.00000000 0.00000000 1.0
Co Co49 1 0.49849333 0.99698667 0.84696367 1.0
Co Co50 1 0.49849333 0.50150667 0.84696367 1.0
Co Co51 1 0.00301333 0.50150667 0.84696367 1.0
Co Co52 1 0.83484000 0.66968000 0.81970300 1.0
Co Co53 1 0.83484000 0.16516000 0.81970300 1.0
Co Co54 1 0.33032000 0.16516000 0.81970300 1.0
Co Co55 1 0.66666667 0.33333333 0.23684133 1.0
Co Co56 1 0.66666667 0.33333333 0.42982533 1.0
|
[
[
2.381858426334483,
2.1329034614648115,
2.696752258934758
],
[
4.537622803484627,
4.063344520130982,
5.137519682193162
],
[
0,
0,
3.14108164
],
[
3.1170223125782037,
1.5947118326846225e-17,
0.3880271652819801
],
[
0.34271830233135114,
3.0981239907978972,
0.3880271652819801
],
[
2.284406720968475,
4.410644219499426,
0.7760543305639601
],
[
0.1975256935486742,
1.7856037620963678,
4.695440333496268
],
[
5.122985419964661,
6.1962479815957945,
3.13883160763165
],
[
0.487910911114028,
4.410644219499426,
2.36277727706769
],
[
1.7964958098544468,
6.717505030178953e-17,
4.695440333496268
],
[
4.635074508850633,
1.7856037620963685,
7.05821761056396
],
[
4.529098002609489,
4.055710742617656,
1.9583908411360926
],
[
1.3838978083255784,
4.055710742617657,
4.736332928305563
],
[
4.183281526825063,
0.9295797109429467,
4.736332928305563
],
[
2.3903832272096204,
2.140537238978139,
5.875881099991828
],
[
5.535583421493531,
2.1405372389781383,
3.0979390128223563
],
[
2.7361997029940466,
5.266668270652849,
3.0979390128223567
],
[
0.6676745828277056,
0.5978883602401416,
0.7559445681433155
],
[
6.251806646991404,
5.598359621355653,
7.078327372984605
]
] |
[
[
6.2340446251564074,
0,
0.7760543305639602
],
[
0.6854366046627023,
6.1962479815957945,
0.7760543305639602
],
[
0,
0,
6.28216328
]
] |
[
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.094235
| 0
| 0
| 166
| 166
|
[
"Co",
"Y"
] |
mp-1178453
|
mp-1178453
|
CePrO2
|
# generated using pymatgen
data_CePrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16128541
_cell_length_b 6.16128541
_cell_length_c 6.16128490
_cell_angle_alpha 33.73183180
_cell_angle_beta 33.73183180
_cell_angle_gamma 33.73183314
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePrO2
_chemical_formula_sum 'Ce1 Pr1 O2'
_cell_volume 64.26099100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.25465700 0.25465700 0.25465700 1
O O3 1 0.74534300 0.74534300 0.74534300 1
|
# generated using pymatgen
data_CePrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57518386
_cell_length_b 3.57518386
_cell_length_c 17.41571430
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePrO2
_chemical_formula_sum 'Ce3 Pr3 O6'
_cell_volume 192.78297799
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Pr Pr3 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr4 1 1.00000000 1.00000000 0.50000000 1.0
Pr Pr5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.00000000 0.00000000 0.25465700 1.0
O O7 1 0.66666667 0.33333333 0.07867633 1.0
O O8 1 0.66666667 0.33333333 0.58799033 1.0
O O9 1 0.33333333 0.66666667 0.41200967 1.0
O O10 1 0.33333333 0.66666667 0.92132367 1.0
O O11 1 0.00000000 0.00000000 0.74534300 1.0
|
[
[
0,
0,
0
],
[
2.4874326737011416,
1.5242001780975223,
4.11792059206996
],
[
1.2668842847734232,
0.7762964895075614,
1.98254219331232
],
[
3.7079810626288596,
2.2721038666874827,
6.253298990827604
]
] |
[
[
3.4214021465133504,
0,
1.0372781420699617
],
[
1.5534632008889329,
3.0484003561950446,
1.0372781420699617
],
[
0,
0,
6.1612849
]
] |
[
58,
59,
8,
8
] |
[
1,
1,
1
] | -3.133791
| 0
| 0.039581
| 166
| 166
|
[
"Ce",
"O",
"Pr"
] |
mp-1023329
|
mp-1023329
|
CaMg6Zr
|
# generated using pymatgen
data_CaMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47285400
_cell_length_b 6.47285400
_cell_length_c 4.66217900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6Zr
_chemical_formula_sum 'Ca1 Mg6 Zr1'
_cell_volume 195.33522469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.23472900 0.76527100 0.00000000 1
Mg Mg4 1 0.76527100 0.23472900 0.00000000 1
Mg Mg5 1 0.23472900 0.23472900 0.00000000 1
Mg Mg6 1 0.76527100 0.76527100 0.00000000 1
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CaMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47285400
_cell_length_b 6.47285400
_cell_length_c 4.66217900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6Zr
_chemical_formula_sum 'Ca1 Mg6 Zr1'
_cell_volume 195.33522469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.76527100 0.23472900 0.00000000 1.0
Mg Mg4 1 0.23472900 0.76527100 0.00000000 1.0
Mg Mg5 1 0.23472900 0.23472900 0.00000000 1.0
Mg Mg6 1 0.76527100 0.76527100 0.00000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.3310895,
3.236427,
3.2364270000000004
],
[
2.3310895,
3.236427,
3.409120630462537e-16
],
[
2.3310895,
9.747964154515209e-33,
3.236427
],
[
4.662179,
1.519366546566,
4.953487453434001
],
[
4.662179,
4.9534874534340005,
1.5193665465660007
],
[
4.662179,
1.5193665465660002,
1.5193665465660005
],
[
4.662179,
4.9534874534340005,
4.953487453434001
],
[
2.3310895,
0,
1.427380647350502e-16
]
] |
[
[
4.662179,
0,
2.854761294701004e-16
],
[
-3.9634799662240707e-16,
6.472854,
3.9634799662240707e-16
],
[
0,
0,
6.472854
]
] |
[
20,
12,
12,
12,
12,
12,
12,
40
] |
[
1,
1,
1
] | 0.014327
| 0
| 0.066432
| 123
| 123
|
[
"Ca",
"Mg",
"Zr"
] |
mp-989524
|
mp-989524
|
LaWN3
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70352977
_cell_length_b 5.70352977
_cell_length_c 5.70353024
_cell_angle_alpha 60.10421556
_cell_angle_beta 60.10421556
_cell_angle_gamma 60.10421894
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La2 W2 N6'
_cell_volume 131.50445471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53507000 0.53507000 0.53507000 1
La La1 1 0.03507000 0.03507000 0.03507000 1
W W2 1 0.78439000 0.78439000 0.78439000 1
W W3 1 0.28439000 0.28439000 0.28439000 1
N N4 1 0.99939000 0.10733000 0.55553000 1
N N5 1 0.60733000 0.49939000 0.05553000 1
N N6 1 0.05553000 0.60733000 0.49939000 1
N N7 1 0.49939000 0.05553000 0.60733000 1
N N8 1 0.55553000 0.99939000 0.10733000 1
N N9 1 0.10733000 0.55553000 0.99939000 1
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71251197
_cell_length_b 5.71251197
_cell_length_c 13.95972434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La6 W6 N18'
_cell_volume 394.51336557
_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
La La0 1 0.33333333 0.66666667 0.20173667 1.0
La La1 1 0.33333333 0.66666667 0.70173667 1.0
La La2 1 0.00000000 0.00000000 0.53507000 1.0
La La3 1 0.00000000 0.00000000 0.03507000 1.0
La La4 1 0.66666667 0.33333333 0.86840333 1.0
La La5 1 0.66666667 0.33333333 0.36840333 1.0
W W6 1 0.33333333 0.66666667 0.45105667 1.0
W W7 1 0.33333333 0.66666667 0.95105667 1.0
W W8 1 0.00000000 0.00000000 0.78439000 1.0
W W9 1 0.00000000 0.00000000 0.28439000 1.0
W W10 1 0.66666667 0.33333333 0.11772333 1.0
W W11 1 0.66666667 0.33333333 0.61772333 1.0
N N12 1 0.77864000 0.66522000 0.22075000 1.0
N N13 1 0.55324667 0.99855333 0.05408333 1.0
N N14 1 0.00144667 0.55469333 0.05408333 1.0
N N15 1 0.44530667 0.44675333 0.05408333 1.0
N N16 1 0.33478000 0.11342000 0.22075000 1.0
N N17 1 0.88658000 0.22136000 0.22075000 1.0
N N18 1 0.44530667 0.99855333 0.55408333 1.0
N N19 1 0.21991333 0.33188667 0.38741667 1.0
N N20 1 0.66811333 0.88802667 0.38741667 1.0
N N21 1 0.11197333 0.78008667 0.38741667 1.0
N N22 1 0.00144667 0.44675333 0.55408333 1.0
N N23 1 0.55324667 0.55469333 0.55408333 1.0
N N24 1 0.11197333 0.33188667 0.88741667 1.0
N N25 1 0.88658000 0.66522000 0.72075000 1.0
N N26 1 0.33478000 0.22136000 0.72075000 1.0
N N27 1 0.77864000 0.11342000 0.72075000 1.0
N N28 1 0.66811333 0.78008667 0.88741667 1.0
N N29 1 0.21991333 0.88802667 0.88741667 1.0
|
[
[
3.0635663342673958,
2.1679777830366733,
5.295125886688414
],
[
6.358219652258701,
4.499487669510629,
10.9896668785457
],
[
1.4207204037842107,
1.0053936932452994,
2.455599966508698
],
[
4.715373721775517,
3.3369035797192566,
8.150140958365984
],
[
4.4148820353360785,
0.0028444420614982245,
5.074442916585475
],
[
3.12114106529379,
1.8310279742434568,
7.926208036585476
],
[
3.4949828706733577,
4.404082284956115,
6.656433602741649
],
[
5.493374334309898,
2.3343543285354547,
6.347643776244325
],
[
0.7340475812245494,
2.0725723984821585,
6.35663302438704
],
[
3.6659153357251113,
4.162537860717413,
3.80466848274165
]
] |
[
[
4.944580586830627,
0,
2.8427758718572846
],
[
1.644726049151985,
4.663019772947913,
2.8427758718572846
],
[
0,
0,
5.70353024
]
] |
[
57,
57,
74,
74,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.222376
| 1.2941
| 0
| 161
| 161
|
[
"La",
"W",
"N"
] |
mp-1095571
|
mp-1095571
|
DyVO4
|
# generated using pymatgen
data_DyVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71021198
_cell_length_b 6.71021198
_cell_length_c 6.71021198
_cell_angle_alpha 135.45262275
_cell_angle_beta 135.45262275
_cell_angle_gamma 64.82773387
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyVO4
_chemical_formula_sum 'Dy2 V2 O8'
_cell_volume 146.57610148
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.25000000 0.75000000 0.50000000 1
V V3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.58726700 0.97716400 0.90316700 1
O O5 1 0.07399700 0.68410000 0.09683300 1
O O6 1 0.43410000 0.83726700 0.11010300 1
O O7 1 0.72716400 0.32399700 0.88989700 1
O O8 1 0.16273300 0.27283600 0.59683300 1
O O9 1 0.67600300 0.56590000 0.40316700 1
O O10 1 0.31590000 0.41273300 0.38989700 1
O O11 1 0.02283600 0.92600300 0.61010300 1
|
# generated using pymatgen
data_DyVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08676000
_cell_length_b 5.08676000
_cell_length_c 11.32949799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyVO4
_chemical_formula_sum 'Dy4 V4 O16'
_cell_volume 293.15220239
_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 0.50000000 0.50000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.25000000 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.75000000 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.50000000 0.00000000 0.25000000 1.0
V V6 1 0.50000000 0.50000000 0.00000000 1.0
V V7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.74336500 0.14653200 0.58063200 1.0
O O9 1 0.25663500 0.85346800 0.58063200 1.0
O O10 1 0.64653200 0.25663500 0.33063200 1.0
O O11 1 0.35346800 0.74336500 0.33063200 1.0
O O12 1 0.25663500 0.35346800 0.66936800 1.0
O O13 1 0.74336500 0.64653200 0.66936800 1.0
O O14 1 0.85346800 0.74336500 0.41936800 1.0
O O15 1 0.14653200 0.25663500 0.41936800 1.0
O O16 1 0.24336500 0.64653200 0.08063200 1.0
O O17 1 0.75663500 0.35346800 0.08063200 1.0
O O18 1 0.14653200 0.75663500 0.83063200 1.0
O O19 1 0.85346800 0.24336500 0.83063200 1.0
O O20 1 0.75663500 0.85346800 0.16936800 1.0
O O21 1 0.24336500 0.14653200 0.16936800 1.0
O O22 1 0.35346800 0.24336500 0.91936800 1.0
O O23 1 0.64653200 0.75663500 0.91936800 1.0
|
[
[
3.3329759814856814,
1.1601222588887914,
1.427065018065069
],
[
0,
0,
0
],
[
0.5845165924549793,
3.480366776666374,
1.4270650176108757
],
[
1.9587462869703303,
2.320244517777583,
-1.9280409721620275
],
[
2.2241438226085983,
3.1745585492232875,
1.9859739480440188
],
[
-0.42336011525467254,
4.534518827939228,
2.4105401379936993
],
[
1.7875333080237938,
1.5035045260527664,
-0.37952645208038777
],
[
2.761709788360834,
3.8853283333321667,
-1.9341714414277014
],
[
0.31911905681671165,
2.6260527452206683,
4.22326207740483
],
[
2.966622994679983,
1.2660924665047297,
3.7986958874551493
],
[
0.7557295714015159,
4.29710676839119,
-0.1214495024707625
],
[
-0.2184469089355237,
1.9152829611117907,
1.43319548687655
]
] |
[
[
4.707205676001032,
0,
-1.9280409717078342
],
[
-0.7897131020603716,
4.640489035555166,
-1.9280409726162206
],
[
0,
0,
6.7102119799999995
]
] |
[
66,
66,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.174218
| 2.7788
| 0.036956
| 88
| 88
|
[
"Dy",
"O",
"V"
] |
mp-1077779
|
mp-1077779
|
ErSe2
|
# generated using pymatgen
data_ErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51561642
_cell_length_b 7.51561642
_cell_length_c 7.51561642
_cell_angle_alpha 148.73721580
_cell_angle_beta 135.80502320
_cell_angle_gamma 55.12640630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSe2
_chemical_formula_sum 'Er2 Se4'
_cell_volume 152.58332345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.84998200 0.84998200 0.00000000 1
Er Er1 1 0.15001800 0.15001800 0.00000000 1
Se Se2 1 0.70679800 0.20679800 0.50000000 1
Se Se3 1 0.29320200 0.79320200 0.50000000 1
Se Se4 1 0.78556900 0.50000000 0.28556900 1
Se Se5 1 0.21443100 0.50000000 0.71443100 1
|
# generated using pymatgen
data_ErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05012800
_cell_length_b 5.65450400
_cell_length_c 13.32520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSe2
_chemical_formula_sum 'Er4 Se8'
_cell_volume 305.16664697
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.15001800 1.0
Er Er1 1 0.50000000 0.50000000 0.34998200 1.0
Er Er2 1 0.50000000 0.50000000 0.65001800 1.0
Er Er3 1 0.00000000 0.00000000 0.84998200 1.0
Se Se4 1 0.50000000 0.00000000 0.29320200 1.0
Se Se5 1 0.00000000 0.50000000 0.20679800 1.0
Se Se6 1 0.50000000 0.78556900 0.00000000 1.0
Se Se7 1 0.50000000 0.21443100 0.00000000 1.0
Se Se8 1 0.00000000 0.50000000 0.79320200 1.0
Se Se9 1 0.50000000 0.00000000 0.70679800 1.0
Se Se10 1 0.00000000 0.28556900 0.50000000 1.0
Se Se11 1 0.00000000 0.71443100 0.50000000 1.0
|
[
[
0.4958352855585242,
0.78087945583681,
1.772133240060589
],
[
2.809336664197662,
4.424358954466021,
2.52505440385567
],
[
2.9192502007891235,
1.526186312377611,
2.917889359806085
],
[
0.3859217489670612,
3.67905209792522,
1.3792982841101735
],
[
1.8225459062257905,
1.1161644775596464,
-1.0017714466684533
],
[
1.4826260435303955,
4.089073932743184,
-2.216657329415287
]
] |
[
[
3.9003343495534217,
0,
-1.0912968346845786
],
[
-0.5951623997972367,
5.20523841030283,
-2.1271319413991616
],
[
0,
0,
7.51561642
]
] |
[
68,
68,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.827012
| 0.0536
| 0.00915
| 71
| 71
|
[
"Er",
"Se"
] |
mp-1215811
|
mp-1215811
|
Zr3AlCo8
|
# generated using pymatgen
data_Zr3AlCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41397875
_cell_length_b 8.41397875
_cell_length_c 8.41397825
_cell_angle_alpha 33.51327694
_cell_angle_beta 33.51327694
_cell_angle_gamma 33.51328026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3AlCo8
_chemical_formula_sum 'Zr3 Al1 Co8'
_cell_volume 161.73303856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37604900 0.37604900 0.37604900 1
Zr Zr1 1 0.99452100 0.99452100 0.99452100 1
Zr Zr2 1 0.50437200 0.50437200 0.50437200 1
Al Al3 1 0.87377600 0.87377600 0.87377600 1
Co Co4 1 0.43579300 0.93773900 0.43579300 1
Co Co5 1 0.93669900 0.44272300 0.93669900 1
Co Co6 1 0.43579300 0.43579300 0.93773900 1
Co Co7 1 0.93669900 0.93669900 0.44272300 1
Co Co8 1 0.18809000 0.18809000 0.18809000 1
Co Co9 1 0.68774600 0.68774600 0.68774600 1
Co Co10 1 0.93773900 0.43579300 0.43579300 1
Co Co11 1 0.44272300 0.93669900 0.93669900 1
|
# generated using pymatgen
data_Zr3AlCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85162170
_cell_length_b 4.85162170
_cell_length_c 23.80211386
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3AlCo8
_chemical_formula_sum 'Zr9 Al3 Co24'
_cell_volume 485.19913624
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.04271567 1.0
Zr Zr1 1 0.66666667 0.33333333 0.32785433 1.0
Zr Zr2 1 0.33333333 0.66666667 0.17103867 1.0
Zr Zr3 1 0.00000000 0.00000000 0.37604900 1.0
Zr Zr4 1 0.33333333 0.66666667 0.66118767 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50437200 1.0
Zr Zr6 1 0.66666667 0.33333333 0.70938233 1.0
Zr Zr7 1 0.00000000 0.00000000 0.99452100 1.0
Zr Zr8 1 0.66666667 0.33333333 0.83770533 1.0
Al Al9 1 0.66666667 0.33333333 0.20710933 1.0
Al Al10 1 0.33333333 0.66666667 0.54044267 1.0
Al Al11 1 0.00000000 0.00000000 0.87377600 1.0
Co Co12 1 0.16601800 0.83398200 0.26977500 1.0
Co Co13 1 0.83132533 0.16867467 0.10537367 1.0
Co Co14 1 0.16601800 0.33203600 0.26977500 1.0
Co Co15 1 0.83132533 0.66265067 0.10537367 1.0
Co Co16 1 0.00000000 0.00000000 0.18809000 1.0
Co Co17 1 0.66666667 0.33333333 0.02107933 1.0
Co Co18 1 0.66796400 0.83398200 0.26977500 1.0
Co Co19 1 0.33734933 0.16867467 0.10537367 1.0
Co Co20 1 0.83268467 0.16731533 0.60310833 1.0
Co Co21 1 0.49799200 0.50200800 0.43870700 1.0
Co Co22 1 0.83268467 0.66536933 0.60310833 1.0
Co Co23 1 0.49799200 0.99598400 0.43870700 1.0
Co Co24 1 0.66666667 0.33333333 0.52142333 1.0
Co Co25 1 0.33333333 0.66666667 0.35441267 1.0
Co Co26 1 0.33463067 0.16731533 0.60310833 1.0
Co Co27 1 0.00401600 0.50200800 0.43870700 1.0
Co Co28 1 0.49935133 0.50064867 0.93644167 1.0
Co Co29 1 0.16465867 0.83534133 0.77204033 1.0
Co Co30 1 0.49935133 0.99870267 0.93644167 1.0
Co Co31 1 0.16465867 0.32931733 0.77204033 1.0
Co Co32 1 0.33333333 0.66666667 0.85475667 1.0
Co Co33 1 0.00000000 0.00000000 0.68774600 1.0
Co Co34 1 0.00129733 0.50064867 0.93644167 1.0
Co Co35 1 0.67068267 0.83534133 0.77204033 1.0
|
[
[
2.5412788725634226,
1.5559616292426566,
8.387754510371224
],
[
6.720813525951798,
4.11498638601894,
2.920486952166208
],
[
3.408465140214596,
2.0869181379670665,
5.507619102711229
],
[
5.904838167773288,
3.6153850390590905,
5.630538539160793
],
[
5.276865510878301,
1.803161785545355,
3.525572782431849
],
[
4.035240981658469,
3.875738805714062,
7.683619189888613
],
[
2.945019249382478,
1.8031617855453546,
2.8234723086592113
],
[
6.330061717093478,
3.875738805714062,
8.374571570487939
],
[
1.2710820747840155,
0.7782518311290588,
4.192407145624569
],
[
4.647677242832725,
2.845656780539558,
9.805874136730898
],
[
4.00524360891668,
3.880041968584891,
3.525572782431849
],
[
5.286671814145219,
1.8318357458288597,
7.683619189888609
]
] |
[
[
4.645611801858812,
0,
1.3987569853582575
],
[
2.112227927972733,
4.137656606566317,
1.3987569853582575
],
[
0,
0,
8.41397825
]
] |
[
40,
40,
40,
13,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.321011
| 0
| 0.022176
| 160
| 160
|
[
"Al",
"Co",
"Zr"
] |
mp-21382
|
mp-21382
|
Dy2AlGe2
|
# generated using pymatgen
data_Dy2AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01876400
_cell_length_b 7.01876400
_cell_length_c 4.31424500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2AlGe2
_chemical_formula_sum 'Dy4 Al2 Ge4'
_cell_volume 212.53285890
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32372800 0.82372800 0.50000000 1
Dy Dy1 1 0.82372800 0.67627200 0.50000000 1
Dy Dy2 1 0.17627200 0.32372800 0.50000000 1
Dy Dy3 1 0.67627200 0.17627200 0.50000000 1
Al Al4 1 0.50000000 0.50000000 0.00000000 1
Al Al5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.87060600 0.37060600 0.00000000 1
Ge Ge7 1 0.37060600 0.12939400 0.00000000 1
Ge Ge8 1 0.12939400 0.62939400 0.00000000 1
Ge Ge9 1 0.62939400 0.87060600 0.00000000 1
|
# generated using pymatgen
data_Dy2AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01876400
_cell_length_b 7.01876400
_cell_length_c 4.31424500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2AlGe2
_chemical_formula_sum 'Dy4 Al2 Ge4'
_cell_volume 212.53285890
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82372800 0.32372800 0.50000000 1.0
Dy Dy1 1 0.67627200 0.82372800 0.50000000 1.0
Dy Dy2 1 0.32372800 0.17627200 0.50000000 1.0
Dy Dy3 1 0.17627200 0.67627200 0.50000000 1.0
Al Al4 1 0.50000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.37060600 0.87060600 0.00000000 1.0
Ge Ge7 1 0.12939400 0.37060600 0.00000000 1.0
Ge Ge8 1 0.62939400 0.12939400 0.00000000 1.0
Ge Ge9 1 0.87060600 0.62939400 0.00000000 1.0
|
[
[
2.1571225,
2.2721704321919995,
5.781552432192
],
[
2.157122499999999,
5.781552432191999,
4.746593567808
],
[
2.1571224999999994,
1.2372115678079998,
2.272170432192
],
[
2.1571224999999994,
4.746593567807999,
1.2372115678080002
],
[
-2.148876716642668e-16,
3.509382,
3.509382
],
[
0,
0,
0
],
[
-3.7416499255388116e-16,
6.1105780509839995,
2.6011960509840004
],
[
-1.592773208896145e-16,
2.601196050984,
0.908185949016
],
[
-5.561035077465222e-17,
0.9081859490159999,
4.417567949015999
],
[
-2.7049802243891896e-16,
4.417567949015999,
6.1105780509839995
]
] |
[
[
4.314245,
0,
2.6417131649937365e-16
],
[
-4.2977534332853366e-16,
7.018764,
4.2977534332853366e-16
],
[
0,
0,
7.018764
]
] |
[
66,
66,
66,
66,
13,
13,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.724362
| 0
| 0.016589
| 127
| 127
|
[
"Dy",
"Al",
"Ge"
] |
mp-31422
|
mp-31422
|
TbAgSn
|
# generated using pymatgen
data_TbAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75200967
_cell_length_b 4.75200967
_cell_length_c 7.44061000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999543
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgSn
_chemical_formula_sum 'Tb2 Ag2 Sn2'
_cell_volume 145.51032980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72662300 1
Tb Tb1 1 0.00000000 0.00000000 0.22662300 1
Ag Ag2 1 0.66666700 0.33333300 0.53852300 1
Ag Ag3 1 0.33333300 0.66666700 0.03852300 1
Sn Sn4 1 0.33333300 0.66666700 0.44685400 1
Sn Sn5 1 0.66666700 0.33333300 0.94685400 1
|
# generated using pymatgen
data_TbAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75200967
_cell_length_b 4.75200967
_cell_length_c 7.44061000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgSn
_chemical_formula_sum 'Tb2 Ag2 Sn2'
_cell_volume 145.51032299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72662300 1.0
Tb Tb1 1 0.00000000 0.00000000 0.22662300 1.0
Ag Ag2 1 0.66666667 0.33333333 0.53852300 1.0
Ag Ag3 1 0.33333333 0.66666667 0.03852300 1.0
Sn Sn4 1 0.33333333 0.66666667 0.44685400 1.0
Sn Sn5 1 0.66666667 0.33333333 0.94685400 1.0
|
[
[
0,
0,
2.0340916399699998
],
[
0,
0,
5.75439663997
],
[
1.4619424188453826e-15,
2.743573998994929,
3.433670380970001
],
[
2.3760049991237815,
1.3717869994974647,
7.153975380970001
],
[
2.3760049991237815,
1.3717869994974647,
4.115743659060001
],
[
1.4619424188453826e-15,
2.743573998994929,
0.3954386590600017
]
] |
[
[
4.752009998247562,
0,
1.3461348743541836e-15
],
[
-2.3760049991237797,
4.1153609984923945,
2.909766715941385e-16
],
[
0,
0,
7.44061
]
] |
[
65,
65,
47,
47,
50,
50
] |
[
1,
1,
1
] | -0.603837
| 0
| 0
| 186
| 186
|
[
"Ag",
"Sn",
"Tb"
] |
mp-1183217
|
mp-1183217
|
AcTb3
|
# generated using pymatgen
data_AcTb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34318879
_cell_length_b 6.34318879
_cell_length_c 6.34318879
_cell_angle_alpha 131.51884640
_cell_angle_beta 131.51884640
_cell_angle_gamma 70.99002656
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcTb3
_chemical_formula_sum 'Ac1 Tb3'
_cell_volume 140.10962762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.75000000 0.25000000 0.50000000 1
Tb Tb2 1 0.25000000 0.75000000 0.50000000 1
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_AcTb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20863200
_cell_length_b 5.20863200
_cell_length_c 10.32881801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcTb3
_chemical_formula_sum 'Ac2 Tb6'
_cell_volume 280.21925578
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb4 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb6 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.321313054499587,
1.1626874881690998,
1.0330921176935077
],
[
0.4651696945439334,
3.4880624645073,
1.0330921176683705
],
[
1.89324137452176,
2.3253749763381997,
-2.138502277319061
]
] |
[
[
4.749384734477413,
0,
-2.1385022772939233
],
[
-0.962901985433893,
4.650749952676399,
-2.138502277344198
],
[
0,
0,
6.34318879
]
] |
[
89,
65,
65,
65
] |
[
1,
1,
1
] | 0.065345
| 0
| 0.065345
| 139
| 139
|
[
"Ac",
"Tb"
] |
mp-979271
|
mp-979271
|
TbAgSe2
|
# generated using pymatgen
data_TbAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26866417
_cell_length_b 7.26866417
_cell_length_c 7.26866417
_cell_angle_alpha 133.39399940
_cell_angle_beta 133.39399940
_cell_angle_gamma 68.03606965
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgSe2
_chemical_formula_sum 'Tb2 Ag2 Se4'
_cell_volume 199.25273177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75898000 0.75898000 0.00000000 1
Tb Tb1 1 0.50898000 0.00898000 0.50000000 1
Ag Ag2 1 0.26358000 0.26358000 0.00000000 1
Ag Ag3 1 0.01358000 0.51358000 0.50000000 1
Se Se4 1 0.99885500 0.99885500 0.00000000 1
Se Se5 1 0.74885500 0.24885500 0.50000000 1
Se Se6 1 0.51858400 0.51858400 0.00000000 1
Se Se7 1 0.26858400 0.76858400 0.50000000 1
|
# generated using pymatgen
data_TbAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75087400
_cell_length_b 5.75087400
_cell_length_c 12.04943201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgSe2
_chemical_formula_sum 'Tb4 Ag4 Se8'
_cell_volume 398.50546410
_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 0.50000000 0.00000000 0.25898000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.00898000 1.0
Tb Tb2 1 0.00000000 0.50000000 0.75898000 1.0
Tb Tb3 1 0.00000000 0.00000000 0.50898000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.26358000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.01358000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.76358000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.51358000 1.0
Se Se8 1 0.50000000 0.00000000 0.49885500 1.0
Se Se9 1 0.50000000 0.50000000 0.24885500 1.0
Se Se10 1 0.50000000 0.00000000 0.01858400 1.0
Se Se11 1 0.00000000 0.00000000 0.26858400 1.0
Se Se12 1 0.00000000 0.50000000 0.99885500 1.0
Se Se13 1 0.00000000 0.00000000 0.74885500 1.0
Se Se14 1 0.00000000 0.50000000 0.51858400 1.0
Se Se15 1 0.50000000 0.50000000 0.76858400 1.0
|
[
[
3.2650070527052124,
3.9391466361126453,
0.3115047374857266
],
[
2.6795056286606678,
0.04660667842669297,
-1.0478184172676046
],
[
1.1338777819600512,
1.367994242729151,
2.6324552961014622
],
[
-0.43153850770670893,
2.6655075619578015,
-1.0018767887336844
],
[
4.29690982585821,
5.184110665912535,
2.7072108386783
],
[
3.7114084018136664,
1.2915707082265837,
1.3478876839249678
],
[
2.2308630232945266,
2.6914785885554826,
-2.0894047524664963
],
[
0.6654467336277661,
3.988991907784133,
1.5449273326983557
]
] |
[
[
5.2817502930448255,
0,
-2.275008930741227
],
[
-0.9799148656222162,
5.190053276914603,
-2.275008930081816
],
[
0,
0,
7.26866417
]
] |
[
65,
65,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.403221
| 0.6022
| 0.030934
| 109
| 109
|
[
"Ag",
"Se",
"Tb"
] |
mp-1208195
|
mp-1208195
|
TiGeOs
|
# generated using pymatgen
data_TiGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61507200
_cell_length_b 7.27303200
_cell_length_c 7.54967600
_cell_angle_alpha 118.79507970
_cell_angle_beta 115.98291008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGeOs
_chemical_formula_sum 'Ti6 Ge6 Os6'
_cell_volume 275.68243231
_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 0.24309000 0.47514500 0.45029000 1
Ti Ti1 1 0.79279900 0.52485500 0.54971000 1
Ti Ti2 1 0.66606700 0.74923600 0.99847100 1
Ti Ti3 1 0.66759500 0.25076400 0.00152900 1
Ti Ti4 1 0.84888400 0.05333900 0.60667800 1
Ti Ti5 1 0.24220600 0.94666100 0.39332200 1
Ge Ge6 1 0.29311200 0.28662600 0.07325300 1
Ge Ge7 1 0.21985900 0.71337400 0.92674700 1
Ge Ge8 1 0.57844100 0.83647000 0.66536900 1
Ge Ge9 1 0.91307100 0.16353000 0.33463100 1
Ge Ge10 1 0.91307100 0.67110100 0.33463100 1
Ge Ge11 1 0.57844100 0.32889900 0.66536900 1
Os Os12 1 0.99516800 0.00000000 0.00000000 1
Os Os13 1 0.99516800 0.50000000 0.00000000 1
Os Os14 1 0.50005100 0.66799000 0.25338900 1
Os Os15 1 0.24666200 0.33201000 0.74661100 1
Os Os16 1 0.24666200 0.91460000 0.74661100 1
Os Os17 1 0.50005100 0.08540000 0.25338900 1
|
# generated using pymatgen
data_TiGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61507200
_cell_length_b 7.27303200
_cell_length_c 11.46011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGeOs
_chemical_formula_sum 'Ti12 Ge12 Os12'
_cell_volume 551.36486468
_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 0.98205500 0.75000000 0.22514450 1.0
Ti Ti1 1 0.48205500 0.75000000 0.27485550 1.0
Ti Ti2 1 0.83316850 0.75000000 0.49923500 1.0
Ti Ti3 1 0.33316850 0.75000000 0.00076500 1.0
Ti Ti4 1 0.45445500 0.25000000 0.30333850 1.0
Ti Ti5 1 0.95445500 0.25000000 0.19666150 1.0
Ti Ti6 1 0.48205500 0.25000000 0.72514450 1.0
Ti Ti7 1 0.98205500 0.25000000 0.77485550 1.0
Ti Ti8 1 0.33316850 0.25000000 0.99923500 1.0
Ti Ti9 1 0.83316850 0.25000000 0.50076500 1.0
Ti Ti10 1 0.95445500 0.75000000 0.80333850 1.0
Ti Ti11 1 0.45445500 0.75000000 0.69666150 1.0
Ge Ge12 1 0.74351450 0.75000000 0.03662600 1.0
Ge Ge13 1 0.24351450 0.75000000 0.46337400 1.0
Ge Ge14 1 0.75424350 0.49621450 0.33268400 1.0
Ge Ge15 1 0.25424350 0.00378550 0.16731600 1.0
Ge Ge16 1 0.25424350 0.49621450 0.16731600 1.0
Ge Ge17 1 0.75424350 0.00378550 0.33268400 1.0
Ge Ge18 1 0.24351450 0.25000000 0.53662600 1.0
Ge Ge19 1 0.74351450 0.25000000 0.96337400 1.0
Ge Ge20 1 0.25424350 0.99621450 0.83268400 1.0
Ge Ge21 1 0.75424350 0.50378550 0.66731600 1.0
Ge Ge22 1 0.75424350 0.99621450 0.66731600 1.0
Ge Ge23 1 0.25424350 0.50378550 0.83268400 1.0
Os Os24 1 0.00483200 0.00000000 0.00000000 1.0
Os Os25 1 0.00483200 0.50000000 0.00000000 1.0
Os Os26 1 0.62664350 0.45870450 0.12669400 1.0
Os Os27 1 0.12664350 0.04129550 0.37330600 1.0
Os Os28 1 0.12664350 0.45870450 0.37330600 1.0
Os Os29 1 0.62664350 0.04129550 0.12669400 1.0
Os Os30 1 0.50483200 0.50000000 0.50000000 1.0
Os Os31 1 0.50483200 0.00000000 0.50000000 1.0
Os Os32 1 0.12664350 0.95870450 0.62669400 1.0
Os Os33 1 0.62664350 0.54129550 0.87330600 1.0
Os Os34 1 0.62664350 0.95870450 0.87330600 1.0
Os Os35 1 0.12664350 0.54129550 0.62669400 1.0
|
[
[
4.4584925166526626,
0.15262884801238902,
1.8694706876187797
],
[
-0.43281470547410644,
5.988141540737943,
-0.6171310848304109
],
[
0.7038889359912144,
4.610275480910144,
-3.5863490574001635
],
[
1.5510960176276805,
1.5304949078401895,
5.701659573314409
],
[
0.13599202842704516,
2.742842642609612,
0.9667361743877307
],
[
3.561435684756896,
3.3979277461407205,
0.44558051623419354
],
[
3.8391706254863434,
1.3102746001588248,
4.200517742294468
],
[
3.296013983452196,
4.830495788591508,
-4.463637982910161
],
[
2.2146490230382345,
1.0506919542855706,
0.7052308693093347
],
[
-0.8983115208867077,
5.090078434464762,
1.8675420714618305
],
[
-0.057556962060447685,
2.0661850127028236,
3.5926501482588877
],
[
1.3738944642119748,
4.074585376047509,
-1.0198772074877223
],
[
-1.678628736785748,
6.140770388750334,
4.032409906585148
],
[
-0.8249477403108647,
3.070385194375168,
-1.7656348153719708
],
[
2.2650487516575764,
2.545969543946277,
2.7353212174710224
],
[
3.4802002690586913,
3.5948008448040567,
-2.321037706988164
],
[
4.192870238535853,
1.031581876835779,
-0.8587408838200336
],
[
1.552378782180414,
5.109188511914555,
1.2730243943028898
]
] |
[
[
5.946452020699197,
0,
-2.89808314765233
],
[
-1.7073619929497668,
6.140770388750334,
-3.503262555205029
],
[
0,
0,
7.549675999559633
]
] |
[
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.515745
| 0
| 0
| 46
| 46
|
[
"Ge",
"Os",
"Ti"
] |
mp-28899
|
mp-28899
|
Hg2As3Br
|
# generated using pymatgen
data_Hg2As3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31419710
_cell_length_b 6.31419710
_cell_length_c 8.38777066
_cell_angle_alpha 84.39328628
_cell_angle_beta 84.39328628
_cell_angle_gamma 97.72866701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2As3Br
_chemical_formula_sum 'Hg4 As6 Br2'
_cell_volume 327.70006811
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.40741500 0.14167700 0.65930900 1
Hg Hg1 1 0.85832300 0.59258500 0.84069100 1
Hg Hg2 1 0.14167700 0.40741500 0.15930900 1
Hg Hg3 1 0.59258500 0.85832300 0.34069100 1
As As4 1 0.18843500 0.06665300 0.01700600 1
As As5 1 0.93334700 0.81156500 0.48299400 1
As As6 1 0.81156500 0.93334700 0.98299400 1
As As7 1 0.79603900 0.20396100 0.75000000 1
As As8 1 0.20396100 0.79603900 0.25000000 1
As As9 1 0.06665300 0.18843500 0.51700600 1
Br Br10 1 0.36495800 0.63504200 0.75000000 1
Br Br11 1 0.63504200 0.36495800 0.25000000 1
|
# generated using pymatgen
data_Hg2As3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30751601
_cell_length_b 9.51112601
_cell_length_c 8.38777066
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.54085937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2As3Br
_chemical_formula_sum 'Hg8 As12 Br4'
_cell_volume 655.40013690
_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
Hg Hg0 1 0.72545400 0.86713100 0.65930900 1.0
Hg Hg1 1 0.27454600 0.86713100 0.84069100 1.0
Hg Hg2 1 0.72545400 0.13286900 0.15930900 1.0
Hg Hg3 1 0.27454600 0.13286900 0.34069100 1.0
Hg Hg4 1 0.22545400 0.36713100 0.65930900 1.0
Hg Hg5 1 0.77454600 0.36713100 0.84069100 1.0
Hg Hg6 1 0.22545400 0.63286900 0.15930900 1.0
Hg Hg7 1 0.77454600 0.63286900 0.34069100 1.0
As As8 1 0.87245600 0.93910900 0.01700600 1.0
As As9 1 0.12754400 0.93910900 0.48299400 1.0
As As10 1 0.12754400 0.06089100 0.98299400 1.0
As As11 1 0.50000000 0.70396100 0.75000000 1.0
As As12 1 0.50000000 0.29603900 0.25000000 1.0
As As13 1 0.87245600 0.06089100 0.51700600 1.0
As As14 1 0.37245600 0.43910900 0.01700600 1.0
As As15 1 0.62754400 0.43910900 0.48299400 1.0
As As16 1 0.62754400 0.56089100 0.98299400 1.0
As As17 1 0.00000000 0.20396100 0.75000000 1.0
As As18 1 0.00000000 0.79603900 0.25000000 1.0
As As19 1 0.37245600 0.56089100 0.51700600 1.0
Br Br20 1 0.50000000 0.13504200 0.75000000 1.0
Br Br21 1 0.50000000 0.86495800 0.25000000 1.0
Br Br22 1 0.00000000 0.63504200 0.75000000 1.0
Br Br23 1 0.00000000 0.36495800 0.25000000 1.0
|
[
[
2.9394730994051055,
5.336361828905134,
4.635076242051278
],
[
0.5180060200071029,
2.532978674139438,
6.71279174206184
],
[
4.852196059791885,
3.68421675101535,
0.44119091205127825
],
[
2.4307289803938827,
0.8808335962496546,
2.51890641206184
],
[
4.246985164437727,
5.802800698481947,
-0.9337833206200852
],
[
0.24665719277050305,
1.1715372199390428,
3.8938806447332026
],
[
1.1232169153612612,
0.4143947266728412,
8.087765974733204
],
[
0.5542782276937048,
4.949130029044793,
5.673933992056559
],
[
4.815923852105283,
1.2680653961099957,
1.480048662056559
],
[
5.123544887028484,
5.045658205215746,
3.260102009379914
],
[
3.657103290298578,
2.2690152079736414,
5.673933992056559
],
[
1.7130987895004108,
3.9481802171811475,
1.480048662056559
]
] |
[
[
6.2839897204547395,
0,
-0.6168940029434408
],
[
-0.913787640655751,
6.217195425154789,
-0.6168940029434409
],
[
0,
0,
8.38777066
]
] |
[
80,
80,
80,
80,
33,
33,
33,
33,
33,
33,
35,
35
] |
[
1,
1,
1
] | -0.230237
| 0.857
| 0.000463
| 15
| 15
|
[
"As",
"Br",
"Hg"
] |
mp-867214
|
mp-867214
|
Er2IrRu
|
# generated using pymatgen
data_Er2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78105583
_cell_length_b 4.78105583
_cell_length_c 4.78105583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2IrRu
_chemical_formula_sum 'Er2 Ir1 Ru1'
_cell_volume 77.27810220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76143400
_cell_length_b 6.76143400
_cell_length_c 6.76143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2IrRu
_chemical_formula_sum 'Er8 Ir4 Ru4'
_cell_volume 309.11240840
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.1405158056916935,
2.9277868038146777,
7.171583744999999
],
[
1.3801719352305641,
0.9759289346048917,
2.390527914999999
],
[
2.760343870461129,
1.9518578692097852,
4.781055829999999
],
[
0,
0,
0
]
] |
[
[
4.1405158056916935,
0,
2.390527915
],
[
1.3801719352305646,
3.9037157384195704,
2.390527915
],
[
0,
0,
4.781055829999999
]
] |
[
68,
68,
77,
44
] |
[
1,
1,
1
] | -0.686322
| 0
| 0
| 225
| 225
|
[
"Er",
"Ir",
"Ru"
] |
mp-2235
|
mp-2235
|
YbRh2
|
# generated using pymatgen
data_YbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30394291
_cell_length_b 5.30394291
_cell_length_c 5.30394291
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbRh2
_chemical_formula_sum 'Yb2 Rh4'
_cell_volume 105.50706089
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.75000000 0.75000000 1
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.12500000 0.62500000 0.12500000 1
Rh Rh3 1 0.12500000 0.12500000 0.62500000 1
Rh Rh4 1 0.62500000 0.12500000 0.12500000 1
Rh Rh5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_YbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50090800
_cell_length_b 7.50090800
_cell_length_c 7.50090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbRh2
_chemical_formula_sum 'Yb8 Rh16'
_cell_volume 422.02824311
_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
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb2 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb3 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb4 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb7 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.37500000 0.37500000 0.62500000 1.0
Rh Rh9 1 0.12500000 0.37500000 0.87500000 1.0
Rh Rh10 1 0.37500000 0.12500000 0.87500000 1.0
Rh Rh11 1 0.12500000 0.12500000 0.62500000 1.0
Rh Rh12 1 0.37500000 0.87500000 0.12500000 1.0
Rh Rh13 1 0.12500000 0.87500000 0.37500000 1.0
Rh Rh14 1 0.37500000 0.62500000 0.37500000 1.0
Rh Rh15 1 0.12500000 0.62500000 0.12500000 1.0
Rh Rh16 1 0.87500000 0.37500000 0.12500000 1.0
Rh Rh17 1 0.62500000 0.37500000 0.37500000 1.0
Rh Rh18 1 0.87500000 0.12500000 0.37500000 1.0
Rh Rh19 1 0.62500000 0.12500000 0.12500000 1.0
Rh Rh20 1 0.87500000 0.87500000 0.62500000 1.0
Rh Rh21 1 0.62500000 0.87500000 0.87500000 1.0
Rh Rh22 1 0.87500000 0.62500000 0.87500000 1.0
Rh Rh23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.5311164334274534,
1.0826628128627136,
2.6519714549999986
],
[
3.062232866854907,
2.1653256257254276,
5.303942909999999
],
[
5.358907516996086,
3.789319845019498,
9.281900092499999
],
[
4.59334930028236,
1.6239942192940704,
7.955914365
],
[
5.358907516996086,
3.7893198450194983,
6.629928637499999
],
[
3.0622328668549064,
3.789319845019498,
7.955914365
]
] |
[
[
4.593349300282361,
0,
2.6519714549999995
],
[
1.5311164334274527,
4.330651251450854,
2.6519714549999995
],
[
0,
0,
5.30394291
]
] |
[
70,
70,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.589822
| 0
| 0
| 227
| 227
|
[
"Yb",
"Rh"
] |
mp-1112990
|
mp-1112990
|
Cs2NaDyCl6
|
# generated using pymatgen
data_Cs2NaDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71788101
_cell_length_b 7.71788101
_cell_length_c 7.71788101
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaDyCl6
_chemical_formula_sum 'Cs2 Na1 Dy1 Cl6'
_cell_volume 325.07175672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75779500 0.24220500 0.24220500 1
Cl Cl5 1 0.24220500 0.24220500 0.75779500 1
Cl Cl6 1 0.24220500 0.75779500 0.75779500 1
Cl Cl7 1 0.24220500 0.75779500 0.24220500 1
Cl Cl8 1 0.75779500 0.24220500 0.75779500 1
Cl Cl9 1 0.75779500 0.75779500 0.24220500 1
|
# generated using pymatgen
data_Cs2NaDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91473200
_cell_length_b 10.91473200
_cell_length_c 10.91473200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaDyCl6
_chemical_formula_sum 'Cs8 Na4 Dy4 Cl24'
_cell_volume 1300.28702587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
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
Dy Dy12 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy13 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy14 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24220500 0.00000000 1.0
Cl Cl17 1 0.74220500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75779500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74220500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25779500 1.0
Cl Cl21 1 0.75779500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74220500 0.50000000 1.0
Cl Cl23 1 0.74220500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25779500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24220500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75779500 1.0
Cl Cl27 1 0.75779500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24220500 0.50000000 1.0
Cl Cl29 1 0.24220500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75779500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24220500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75779500 1.0
Cl Cl33 1 0.25779500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74220500 0.00000000 1.0
Cl Cl35 1 0.24220500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25779500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74220500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25779500 1.0
Cl Cl39 1 0.25779500 0.50000000 0.00000000 1.0
|
[
[
2.2279603393485004,
1.5754058641680047,
3.8589405049999983
],
[
6.683881018045502,
4.7262175925040175,
11.576821514999997
],
[
4.4559206786970025,
3.1508117283360106,
7.717881009999998
],
[
0,
0,
0
],
[
3.3072066073323083,
4.775338747348775,
5.728249875027047
],
[
2.158492535967614,
1.5262847093232468,
7.717881009999998
],
[
5.604634750061695,
1.5262847093232461,
9.707512144972949
],
[
3.3072066073323083,
4.775338747348775,
9.707512144972947
],
[
5.604634750061695,
1.5262847093232461,
5.728249875027049
],
[
6.753348821426389,
4.7753387473487745,
7.717881009999997
]
] |
[
[
6.683881018045501,
0,
3.8589405049999987
],
[
2.227960339348502,
6.301623456672024,
3.8589405049999983
],
[
0,
0,
7.717881009999999
]
] |
[
55,
55,
11,
66,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.502751
| 5.2998
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Dy",
"Na"
] |
mp-29889
|
mp-29889
|
Tl2PdCl4
|
# generated using pymatgen
data_Tl2PdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25191000
_cell_length_b 7.25191000
_cell_length_c 4.33692100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PdCl4
_chemical_formula_sum 'Tl2 Pd1 Cl4'
_cell_volume 228.07953691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77260900 0.77260900 0.00000000 1
Cl Cl4 1 0.77260900 0.22739100 0.00000000 1
Cl Cl5 1 0.22739100 0.77260900 0.00000000 1
Cl Cl6 1 0.22739100 0.22739100 0.00000000 1
|
# generated using pymatgen
data_Tl2PdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25191000
_cell_length_b 7.25191000
_cell_length_c 4.33692100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PdCl4
_chemical_formula_sum 'Tl2 Pd1 Cl4'
_cell_volume 228.07953691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.77260900 0.77260900 0.00000000 1.0
Cl Cl4 1 0.22739100 0.77260900 0.00000000 1.0
Cl Cl5 1 0.77260900 0.22739100 0.00000000 1.0
Cl Cl6 1 0.22739100 0.22739100 0.00000000 1.0
|
[
[
2.1684604999999992,
7.25191,
3.6259550000000003
],
[
2.1684604999999997,
3.625955,
3.5480561975024047e-16
],
[
0,
0,
0
],
[
-3.4307812236514293e-16,
5.602890933189999,
5.60289093319
],
[
-3.4307812236514303e-16,
5.602890933189999,
1.6490190668100004
],
[
-1.009732960950911e-16,
1.64901906681,
5.602890933189999
],
[
-1.009732960950911e-16,
1.6490190668100002,
1.64901906681
]
] |
[
[
4.336921,
0,
2.655598210402469e-16
],
[
-4.440514184602341e-16,
7.25191,
4.440514184602341e-16
],
[
0,
0,
7.25191
]
] |
[
81,
81,
46,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.180429
| 1.4414
| 0
| 123
| 123
|
[
"Tl",
"Pd",
"Cl"
] |
mp-1104248
|
mp-1104248
|
CdH6C2I2(NO)2
|
# generated using pymatgen
data_CdH6C2I2(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27601342
_cell_length_b 7.90087794
_cell_length_c 8.44492046
_cell_angle_alpha 115.20070151
_cell_angle_beta 95.04882451
_cell_angle_gamma 92.13312673
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdH6C2I2(NO)2
_chemical_formula_sum 'Cd1 H6 C2 I2 N2 O2'
_cell_volume 256.26441029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
H H1 1 0.63103800 0.36799200 0.03104400 1
H H2 1 0.36896200 0.63200800 0.96895600 1
H H3 1 0.77856600 0.15159400 0.90472200 1
H H4 1 0.22143400 0.84840600 0.09527800 1
H H5 1 0.70438100 0.18592800 0.64575700 1
H H6 1 0.29561900 0.81407200 0.35424300 1
C C7 1 0.63802100 0.29871200 0.76731200 1
C C8 1 0.36197900 0.70128800 0.23268800 1
I I9 1 0.95367400 0.21438600 0.33111100 1
I I10 1 0.04632600 0.78561400 0.66888900 1
N N11 1 0.68818600 0.27143800 0.91160300 1
N N12 1 0.31181400 0.72856200 0.08839700 1
O O13 1 0.52523800 0.44288500 0.76441000 1
O O14 1 0.47476200 0.55711500 0.23559000 1
|
# generated using pymatgen
data_CdH6C2I2(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27601342
_cell_length_b 7.90087794
_cell_length_c 8.44492046
_cell_angle_alpha 115.20070151
_cell_angle_beta 95.04882451
_cell_angle_gamma 92.13312673
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdH6C2I2(NO)2
_chemical_formula_sum 'Cd1 H6 C2 I2 N2 O2'
_cell_volume 256.26441013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1.0
H H1 1 0.63103800 0.36799200 0.03104400 1.0
H H2 1 0.36896200 0.63200800 0.96895600 1.0
H H3 1 0.77856600 0.15159400 0.90472200 1.0
H H4 1 0.22143400 0.84840600 0.09527800 1.0
H H5 1 0.70438100 0.18592800 0.64575700 1.0
H H6 1 0.29561900 0.81407200 0.35424300 1.0
C C7 1 0.63802100 0.29871200 0.76731200 1.0
C C8 1 0.36197900 0.70128800 0.23268800 1.0
I I9 1 0.95367400 0.21438600 0.33111100 1.0
I I10 1 0.04632600 0.78561400 0.66888900 1.0
N N11 1 0.68818600 0.27143800 0.91160300 1.0
N N12 1 0.31181400 0.72856200 0.08839700 1.0
O O13 1 0.52523800 0.44288500 0.76441000 1.0
O O14 1 0.47476200 0.55711500 0.23559000 1.0
|
[
[
1.8334919248105384,
3.562148234218828,
2.35224689841577
],
[
2.469844843654644,
2.62168410601331,
-1.2132695346598121
],
[
1.1971390059664329,
4.502612362424347,
5.917763331491352
],
[
3.2264315648148463,
1.0800005988363381,
6.837343931174793
],
[
0.44055228480623065,
6.044295869601318,
-2.132850134343253
],
[
2.890105488355734,
1.3246061937836766,
4.562817963141707
],
[
0.7768783612653432,
5.79969027465398,
0.1416758336898326
],
[
2.5406325615245002,
2.128112846679949,
5.2348934744629245
],
[
1.1263512880965763,
4.996183621757707,
-0.5303996776313847
],
[
3.9350901429230447,
1.5273494226824753,
1.7161102772378716
],
[
-0.26810629330196745,
5.596947045755181,
2.9883835195936674
],
[
2.7704646841631164,
1.9338047847997806,
6.526294902730508
],
[
0.8965191654579598,
5.190491683637876,
-1.821801105898968
],
[
1.9748283859013447,
3.155244041424011,
4.767812617429296
],
[
1.6921554637197322,
3.969052427013645,
-0.06331882059775641
]
] |
[
[
4.259422773449833,
0,
-0.3763089223457637
],
[
-0.5924389238287561,
7.124296468437656,
-3.364117740822697
],
[
0,
0,
8.44492046
]
] |
[
48,
1,
1,
1,
1,
1,
1,
6,
6,
53,
53,
7,
7,
8,
8
] |
[
1,
1,
1
] | -0.740839
| 2.7741
| 0.072606
| 2
| 2
|
[
"C",
"Cd",
"H",
"I",
"N",
"O"
] |
mp-12944
|
mp-12944
|
HoAsO4
|
# generated using pymatgen
data_HoAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95236505
_cell_length_b 5.95236505
_cell_length_c 5.95236505
_cell_angle_alpha 106.48982294
_cell_angle_beta 106.48982294
_cell_angle_gamma 115.61424409
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsO4
_chemical_formula_sum 'Ho2 As2 O8'
_cell_volume 160.93345203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.25000000 0.75000000 0.50000000 1
As As2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.32176500 0.50362700 0.18186300 1
O O5 1 0.38990200 0.07176500 0.31813700 1
O O6 1 0.75362700 0.07176500 0.68186300 1
O O7 1 0.32176500 0.13990200 0.81813700 1
O O8 1 0.86009800 0.67823500 0.18186300 1
O O9 1 0.92823500 0.24637300 0.31813700 1
O O10 1 0.92823500 0.61009800 0.68186300 1
O O11 1 0.49637300 0.67823500 0.81813700 1
|
# generated using pymatgen
data_HoAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12374000
_cell_length_b 7.12374000
_cell_length_c 6.34249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsO4
_chemical_formula_sum 'Ho4 As4 O16'
_cell_volume 321.86690432
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.00000000 0.25000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.00000000 0.50000000 0.75000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.50000000 0.50000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.75000000 1.0
As As6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.68186250 0.00000000 0.92823550 1.0
O O9 1 0.50000000 0.31813750 0.17823550 1.0
O O10 1 0.50000000 0.68186250 0.17823550 1.0
O O11 1 0.81813750 0.50000000 0.42823550 1.0
O O12 1 0.50000000 0.18186250 0.57176450 1.0
O O13 1 0.31813750 0.50000000 0.82176450 1.0
O O14 1 0.68186250 0.50000000 0.82176450 1.0
O O15 1 0.00000000 0.31813750 0.07176450 1.0
O O16 1 0.18186250 0.50000000 0.42823550 1.0
O O17 1 0.00000000 0.81813750 0.67823550 1.0
O O18 1 0.00000000 0.18186250 0.67823550 1.0
O O19 1 0.31813750 0.00000000 0.92823550 1.0
O O20 1 0.00000000 0.68186250 0.07176450 1.0
O O21 1 0.81813750 0.00000000 0.32176450 1.0
O O22 1 0.18186250 0.00000000 0.32176450 1.0
O O23 1 0.50000000 0.81813750 0.57176450 1.0
|
[
[
0,
0,
0
],
[
3.484712636532326,
1.1842609607961032,
1.2866332786652854
],
[
-0.960952636295949,
3.5527828823883096,
1.2866332791201787
],
[
1.2618800001181885,
2.3685219215922064,
4.262815803892732
],
[
1.1326896227094445,
4.074321935435227,
-1.516580347606103
],
[
0.5268610333200435,
4.3970898917782835,
1.4596081298209367
],
[
-1.5491190548676803,
4.397094628822127,
-0.09088623783373713
],
[
2.2907151048111936,
2.351335926529133,
2.8852937135068015
],
[
-0.22593366949780427,
1.524214912202233,
4.089840953191973
],
[
-0.831762258887205,
1.8469828685452887,
1.113664380619013
],
[
-1.9897877409889542,
3.5699688774513825,
2.664155369506109
],
[
1.8500464186899204,
1.5242101751583899,
-0.31202972915335275
]
] |
[
[
5.707545272946463,
0,
-1.6895492465621618
],
[
-3.1837852727100873,
4.737043843184413,
-1.6895492456523735
],
[
0,
0,
5.95236505
]
] |
[
67,
67,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.851943
| 3.6297
| 0
| 141
| 141
|
[
"As",
"Ho",
"O"
] |
mp-7597
|
mp-7597
|
NbSe2
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25321158
_cell_length_b 7.25321158
_cell_length_c 7.25321124
_cell_angle_alpha 27.85374523
_cell_angle_beta 27.85374523
_cell_angle_gamma 27.85374719
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb1 Se2'
_cell_volume 73.55605563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66747400 0.66747400 0.66747400 1
Se Se1 1 0.41470900 0.41470900 0.41470900 1
Se Se2 1 0.25348400 0.25348400 0.25348400 1
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49145384
_cell_length_b 3.49145384
_cell_length_c 20.90241471
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb3 Se6'
_cell_volume 220.66817343
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666667 0.33333333 0.00080733 1.0
Nb Nb1 1 0.33333333 0.66666667 0.33414067 1.0
Nb Nb2 1 0.00000000 0.00000000 0.66747400 1.0
Se Se3 1 0.33333333 0.66666667 0.08137567 1.0
Se Se4 1 0.00000000 0.00000000 0.25348400 1.0
Se Se5 1 0.00000000 0.00000000 0.41470900 1.0
Se Se6 1 0.66666667 0.33333333 0.58681733 1.0
Se Se7 1 0.66666667 0.33333333 0.74804233 1.0
Se Se8 1 0.33333333 0.66666667 0.92015067 1.0
|
[
[
3.3233774907699853,
1.9974421992690772,
8.357446505219905
],
[
2.0648512988067393,
1.2410329945685965,
6.179494902814613
],
[
1.262106119295042,
0.7585608404814609,
2.1635148264298576
]
] |
[
[
3.388817949322945,
0,
0.8403342623406953
],
[
1.5902186734818158,
2.992539333770419,
0.8403342623406953
],
[
0,
0,
7.25321124
]
] |
[
41,
34,
34
] |
[
1,
1,
1
] | -1.155055
| 0
| 0.000949
| 160
| 160
|
[
"Nb",
"Se"
] |
mp-29621
|
mp-29621
|
Ba5Bi3
|
# generated using pymatgen
data_Ba5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30841006
_cell_length_b 10.30841006
_cell_length_c 8.01216700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000037
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Bi3
_chemical_formula_sum 'Ba10 Bi6'
_cell_volume 737.33354903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Ba Ba1 1 0.66666700 0.33333300 0.50000000 1
Ba Ba2 1 0.66666700 0.33333300 0.00000000 1
Ba Ba3 1 0.33333300 0.66666700 0.50000000 1
Ba Ba4 1 0.74558700 0.00000000 0.25000000 1
Ba Ba5 1 0.74558700 0.74558700 0.75000000 1
Ba Ba6 1 0.00000000 0.25441300 0.75000000 1
Ba Ba7 1 0.00000000 0.74558700 0.25000000 1
Ba Ba8 1 0.25441300 0.25441300 0.25000000 1
Ba Ba9 1 0.25441300 0.00000000 0.75000000 1
Bi Bi10 1 0.39161600 0.00000000 0.25000000 1
Bi Bi11 1 0.39161600 0.39161600 0.75000000 1
Bi Bi12 1 0.00000000 0.60838400 0.75000000 1
Bi Bi13 1 0.00000000 0.39161600 0.25000000 1
Bi Bi14 1 0.60838400 0.60838400 0.25000000 1
Bi Bi15 1 0.60838400 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Ba5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30841006
_cell_length_b 10.30841006
_cell_length_c 8.01216700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Bi3
_chemical_formula_sum 'Ba10 Bi6'
_cell_volume 737.33355204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.50000000 1.0
Ba Ba2 1 0.66666667 0.33333333 0.00000000 1.0
Ba Ba3 1 0.33333333 0.66666667 0.50000000 1.0
Ba Ba4 1 0.74558700 0.00000000 0.25000000 1.0
Ba Ba5 1 0.74558700 0.74558700 0.75000000 1.0
Ba Ba6 1 0.00000000 0.25441300 0.75000000 1.0
Ba Ba7 1 0.00000000 0.74558700 0.25000000 1.0
Ba Ba8 1 0.25441300 0.25441300 0.25000000 1.0
Ba Ba9 1 0.25441300 0.00000000 0.75000000 1.0
Bi Bi10 1 0.39161600 0.00000000 0.25000000 1.0
Bi Bi11 1 0.39161600 0.39161600 0.75000000 1.0
Bi Bi12 1 0.00000000 0.60838400 0.75000000 1.0
Bi Bi13 1 0.00000000 0.39161600 0.25000000 1.0
Bi Bi14 1 0.60838400 0.60838400 0.25000000 1.0
Bi Bi15 1 0.60838400 0.00000000 0.75000000 1.0
|
[
[
8.012167000000002,
5.951563300868444,
3.8433519435361886e-8
],
[
4.006083500000001,
2.975781650434222,
5.154205049216761
],
[
8.012167000000002,
2.975781650434222,
5.154205049216761
],
[
4.006083500000003,
5.951563300868444,
3.8433518991272676e-8
],
[
6.009125250000001,
2.271232611095765,
1.3112967789643708
],
[
2.003041750000001,
2.271232611095765,
-1.311296749630409
],
[
2.00304175,
4.4554319130945544e-17,
2.62259352859478
],
[
6.00912525,
1.0779471902333293e-16,
7.68581653140522
],
[
6.009125250000003,
6.6561123402069,
-3.842908222719311
],
[
2.0030417500000026,
6.6561123402069,
3.842908308685909
],
[
6.009125250000002,
5.431253830853321,
3.135735908045028
],
[
2.003041750000002,
5.431253830853321,
7.172674222101987
],
[
2.00304175,
1.2805090800966452e-17,
6.271471745943041
],
[
6.009125250000004,
8.927344951302665,
-1.1172666582927606
],
[
6.009125250000002,
3.496091120449344,
8.289940925548292
],
[
2.0030417500000013,
3.496091120449344,
2.0184691796052516
]
] |
[
[
8.012167,
0,
4.906037335392026e-16
],
[
3.4178953445080914e-15,
8.927344951302665,
-5.154204972349721
],
[
0,
0,
10.30841006
]
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.89551
| 0
| 0
| 193
| 193
|
[
"Ba",
"Bi"
] |
mp-1223069
|
mp-1223069
|
La4Se7S
|
# generated using pymatgen
data_La4Se7S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25402700
_cell_length_b 8.51896967
_cell_length_c 8.60314685
_cell_angle_alpha 89.78314253
_cell_angle_beta 89.98625404
_cell_angle_gamma 89.89368727
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Se7S
_chemical_formula_sum 'La4 Se7 S1'
_cell_volume 311.77463539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27538000 0.62702100 0.71790900 1
La La1 1 0.78055900 0.86675800 0.27902800 1
La La2 1 0.71878000 0.37880300 0.27874200 1
La La3 1 0.22317800 0.12684900 0.72385000 1
Se Se4 1 0.31955800 0.88186500 0.00222600 1
Se Se5 1 0.81895800 0.61822300 0.99728000 1
Se Se6 1 0.68100400 0.11752800 0.99887500 1
Se Se7 1 0.18150600 0.38232100 0.00253300 1
Se Se8 1 0.75752300 0.87449800 0.63444400 1
Se Se9 1 0.74247800 0.37508500 0.63439900 1
Se Se10 1 0.24188400 0.12522900 0.36500000 1
S S11 1 0.25919200 0.62582000 0.36571400 1
|
# generated using pymatgen
data_La4Se7S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25402700
_cell_length_b 8.51896967
_cell_length_c 8.60314685
_cell_angle_alpha 89.78314253
_cell_angle_beta 89.98625404
_cell_angle_gamma 89.89368727
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Se7S
_chemical_formula_sum 'La4 Se7 S1'
_cell_volume 311.77463540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27538000 0.62702100 0.71790900 1.0
La La1 1 0.78055900 0.86675800 0.27902800 1.0
La La2 1 0.71878000 0.37880300 0.27874200 1.0
La La3 1 0.22317800 0.12684900 0.72385000 1.0
Se Se4 1 0.31955800 0.88186500 0.00222600 1.0
Se Se5 1 0.81895800 0.61822300 0.99728000 1.0
Se Se6 1 0.68100400 0.11752800 0.99887500 1.0
Se Se7 1 0.18150600 0.38232100 0.00253300 1.0
Se Se8 1 0.75752300 0.87449800 0.63444400 1.0
Se Se9 1 0.74247800 0.37508500 0.63439900 1.0
Se Se10 1 0.24188400 0.12522900 0.36500000 1.0
S S11 1 0.25919200 0.62582000 0.36571400 1.0
|
[
[
1.1813803926113786,
5.34152543536583,
6.1967747502194905
],
[
3.334213105038452,
7.383819526470112,
2.4292625216591937
],
[
3.063694248118015,
3.226982604239543,
2.411005752371967
],
[
0.9514093314745119,
1.0806131851257297,
6.23170563572952
],
[
1.3733411399495326,
7.512514458142371,
0.04791087042035817
],
[
3.49363681273384,
5.266576205945525,
8.600515585428688
],
[
2.8988661757755843,
1.0012085741429317,
8.597952813638248
],
[
0.7781717933115194,
3.2569520733348636,
0.034304257362468164
],
[
3.2363396281993166,
7.449755766037417,
5.48718461428144
],
[
3.164447435394739,
3.195309356344034,
5.470679457499056
],
[
1.0309595634367787,
1.0668125768442007,
3.1444332458817175
],
[
1.1124972305997114,
5.331294243670697,
3.1667341999684107
]
] |
[
[
4.254026877573585,
0,
0.001020593225486589
],
[
0.015799265200311604,
8.518894000943876,
0.032243174184606635
],
[
0,
0,
8.60314685
]
] |
[
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
16
] |
[
1,
1,
1
] | -2.089588
| 0.1486
| 0.004232
| 1
| 1
|
[
"La",
"S",
"Se"
] |
mp-6388
|
mp-6388
|
Ca4SmB3O10
|
# generated using pymatgen
data_Ca4SmB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05494625
_cell_length_b 9.05494625
_cell_length_c 3.60416162
_cell_angle_alpha 84.91632941
_cell_angle_beta 84.91632941
_cell_angle_gamma 126.39161917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4SmB3O10
_chemical_formula_sum 'Ca4 Sm1 B3 O10'
_cell_volume 233.24410758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08448000 0.44817400 0.33818900 1
Ca Ca1 1 0.44817400 0.08448000 0.33818900 1
Ca Ca2 1 0.75555700 0.52960800 0.66972100 1
Ca Ca3 1 0.52960800 0.75555700 0.66972100 1
Sm Sm4 1 0.00076200 0.00076200 0.99741900 1
B B5 1 0.14635800 0.75656600 0.91594800 1
B B6 1 0.75656600 0.14635800 0.91594800 1
B B7 1 0.37763200 0.37763200 0.29589200 1
O O8 1 0.20395900 0.20395900 0.39106200 1
O O9 1 0.38872000 0.53787500 0.24842900 1
O O10 1 0.82597800 0.82597800 0.57758100 1
O O11 1 0.23388200 0.94615000 0.91374700 1
O O12 1 0.94615000 0.23388200 0.91374700 1
O O13 1 0.69823800 0.23770800 0.72571700 1
O O14 1 0.23770800 0.69823800 0.72571700 1
O O15 1 0.62383900 0.96661500 0.11323200 1
O O16 1 0.96661500 0.62383900 0.11323200 1
O O17 1 0.53787500 0.38872000 0.24842900 1
|
# generated using pymatgen
data_Ca4SmB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16652600
_cell_length_b 16.16403599
_cell_length_c 3.60416162
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.33238290
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4SmB3O10
_chemical_formula_sum 'Ca8 Sm2 B6 O20'
_cell_volume 466.48821518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76632700 0.68184700 0.66181100 1.0
Ca Ca1 1 0.26632700 0.81815300 0.66181100 1.0
Ca Ca2 1 0.64258250 0.88702550 0.33027900 1.0
Ca Ca3 1 0.14258250 0.61297450 0.33027900 1.0
Ca Ca4 1 0.26632700 0.18184700 0.66181100 1.0
Ca Ca5 1 0.76632700 0.31815300 0.66181100 1.0
Ca Ca6 1 0.14258250 0.38702550 0.33027900 1.0
Ca Ca7 1 0.64258250 0.11297450 0.33027900 1.0
Sm Sm8 1 0.00076200 0.00000000 0.00258100 1.0
Sm Sm9 1 0.50076200 0.50000000 0.00258100 1.0
B B10 1 0.95146200 0.80510400 0.08405200 1.0
B B11 1 0.45146200 0.69489600 0.08405200 1.0
B B12 1 0.37763200 0.00000000 0.70410800 1.0
B B13 1 0.45146200 0.30510400 0.08405200 1.0
B B14 1 0.95146200 0.19489600 0.08405200 1.0
B B15 1 0.87763200 0.50000000 0.70410800 1.0
O O16 1 0.20395900 0.00000000 0.60893800 1.0
O O17 1 0.96329750 0.57457750 0.75157100 1.0
O O18 1 0.82597800 0.00000000 0.42241900 1.0
O O19 1 0.09001600 0.85613400 0.08625300 1.0
O O20 1 0.59001600 0.64386600 0.08625300 1.0
O O21 1 0.46797300 0.76973500 0.27428300 1.0
O O22 1 0.96797300 0.73026500 0.27428300 1.0
O O23 1 0.29522700 0.67138800 0.88676800 1.0
O O24 1 0.79522700 0.82861200 0.88676800 1.0
O O25 1 0.46329750 0.92542250 0.75157100 1.0
O O26 1 0.70395900 0.50000000 0.60893800 1.0
O O27 1 0.46329750 0.07457750 0.75157100 1.0
O O28 1 0.32597800 0.50000000 0.42241900 1.0
O O29 1 0.59001600 0.35613400 0.08625300 1.0
O O30 1 0.09001600 0.14386600 0.08625300 1.0
O O31 1 0.96797300 0.26973500 0.27428300 1.0
O O32 1 0.46797300 0.23026500 0.27428300 1.0
O O33 1 0.79522700 0.17138800 0.88676800 1.0
O O34 1 0.29522700 0.32861200 0.88676800 1.0
O O35 1 0.96329750 0.42542250 0.75157100 1.0
|
[
[
3.084134215058426,
3.959446076446239,
5.536764172836014
],
[
3.550918688391914,
6.569012826340298,
9.344603893064608
],
[
1.789422808467916,
3.375143177000902,
8.846752810321771
],
[
1.4994276890399674,
1.75392039748897,
3.051630679760969
],
[
1.291741631455951,
7.169703817029258,
3.680654378761308
],
[
0.614181657834321,
1.7466806496497338,
6.448722891440896
],
[
1.3973554795192564,
6.125027576790004,
6.70004196772137
],
[
3.3265171776654556,
4.465597010118576,
2.5168233139376457
],
[
3.2077596712167242,
5.711730534879366,
12.180949963440842
],
[
3.291244096005525,
3.3158260358839895,
3.292455220561752
],
[
1.7398267229489803,
1.248637659543638,
0.7757661096602926
],
[
0.37876089364738935,
0.38638297437349783,
6.675404717553227
],
[
1.2929240177360375,
5.497027884142539,
5.454278022310193
],
[
1.9630382421317152,
5.469575678758081,
7.779712755443613
],
[
1.3719692294334822,
2.165194041093696,
5.368950820157701
],
[
3.226331168517003,
0.23954309376897373,
3.5099668590002215
],
[
3.6662683537093894,
2.699019610460714,
7.6195959251893175
],
[
3.4826776586160064,
4.386038710771253,
10.195504066568137
]
] |
[
[
3.58998414571331,
0,
0.31936627343553453
],
[
1.2834538742280264,
7.1751712975579975,
3.682636263242162
],
[
0,
0,
9.05494625
]
] |
[
20,
20,
20,
20,
62,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.375311
| 4.384
| 0
| 8
| 8
|
[
"B",
"Ca",
"O",
"Sm"
] |
mp-2997
|
mp-2997
|
ThB2C
|
# generated using pymatgen
data_ThB2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43838713
_cell_length_b 5.43838713
_cell_length_c 5.43838724
_cell_angle_alpha 75.98962524
_cell_angle_beta 75.98962524
_cell_angle_gamma 75.98961362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB2C
_chemical_formula_sum 'Th3 B6 C3'
_cell_volume 148.51459874
_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
Th Th0 1 0.68419700 0.68419700 0.68419700 1
Th Th1 1 0.31580300 0.31580300 0.31580300 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
B B3 1 0.50000000 0.77591700 0.22408300 1
B B4 1 0.22408300 0.50000000 0.77591700 1
B B5 1 0.77591700 0.22408300 0.50000000 1
B B6 1 0.50000000 0.22408300 0.77591700 1
B B7 1 0.22408300 0.77591700 0.50000000 1
B B8 1 0.77591700 0.50000000 0.22408300 1
C C9 1 0.00000000 0.00000000 0.50000000 1
C C10 1 0.00000000 0.50000000 0.00000000 1
C C11 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ThB2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69563447
_cell_length_b 6.69563447
_cell_length_c 11.47562311
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB2C
_chemical_formula_sum 'Th9 B18 C9'
_cell_volume 445.54377549
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.35086367 1.0
Th Th1 1 0.33333333 0.66666667 0.98246967 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
Th Th3 1 0.00000000 0.00000000 0.68419700 1.0
Th Th4 1 0.00000000 0.00000000 0.31580300 1.0
Th Th5 1 0.66666667 0.33333333 0.33333333 1.0
Th Th6 1 0.66666667 0.33333333 0.01753033 1.0
Th Th7 1 0.66666667 0.33333333 0.64913633 1.0
Th Th8 1 0.33333333 0.66666667 0.66666667 1.0
B B9 1 0.33333333 0.94258367 0.16666667 1.0
B B10 1 0.05741633 0.39074967 0.16666667 1.0
B B11 1 0.60925033 0.66666667 0.16666667 1.0
B B12 1 0.33333333 0.39074967 0.16666667 1.0
B B13 1 0.05741633 0.66666667 0.16666667 1.0
B B14 1 0.60925033 0.94258367 0.16666667 1.0
B B15 1 0.00000000 0.27591700 0.50000000 1.0
B B16 1 0.72408300 0.72408300 0.50000000 1.0
B B17 1 0.27591700 0.00000000 0.50000000 1.0
B B18 1 0.00000000 0.72408300 0.50000000 1.0
B B19 1 0.72408300 0.00000000 0.50000000 1.0
B B20 1 0.27591700 0.27591700 0.50000000 1.0
B B21 1 0.66666667 0.60925033 0.83333333 1.0
B B22 1 0.39074967 0.05741633 0.83333333 1.0
B B23 1 0.94258367 0.33333333 0.83333333 1.0
B B24 1 0.66666667 0.05741633 0.83333333 1.0
B B25 1 0.39074967 0.33333333 0.83333333 1.0
B B26 1 0.94258367 0.60925033 0.83333333 1.0
C C27 1 0.16666667 0.33333333 0.83333333 1.0
C C28 1 0.83333333 0.16666667 0.16666667 1.0
C C29 1 0.33333333 0.16666667 0.16666667 1.0
C C30 1 0.83333333 0.66666667 0.16666667 1.0
C C31 1 0.50000000 0.50000000 0.50000000 1.0
C C32 1 0.00000000 0.50000000 0.50000000 1.0
C C33 1 0.50000000 0.00000000 0.50000000 1.0
C C34 1 0.16666667 0.83333333 0.83333333 1.0
C C35 1 0.66666667 0.83333333 0.83333333 1.0
|
[
[
1.991160405451326,
1.6344086264367625,
2.5490443497021076
],
[
4.313910811260758,
3.540997010738194,
5.522583689620215
],
[
0,
0,
0
],
[
1.69663045655247,
2.5877028185874784,
5.173079560946933
],
[
3.4363067914540175,
4.015685215779881,
2.8985484783753908
],
[
4.32466957706164,
1.1597204213950754,
4.035814019661162
],
[
4.608440760159615,
2.5877028185874784,
2.8985484783753903
],
[
1.980401639650445,
4.015685215779881,
4.035814019661162
],
[
2.868764425258067,
1.159720421395076,
5.173079560946933
],
[
0,
0,
2.71919362
],
[
3.6667684811003367,
5.175405637174957,
1.9749305994917417
],
[
0.5142328727442947,
2.5877028185874784,
0.6583101998305807
]
] |
[
[
5.276605471223495,
0,
1.3166203996611612
],
[
1.0284657454885895,
5.175405637174957,
1.3166203996611612
],
[
0,
0,
5.43838724
]
] |
[
90,
90,
90,
5,
5,
5,
5,
5,
5,
6,
6,
6
] |
[
1,
1,
1
] | -0.523941
| 0
| 0
| 166
| 166
|
[
"Th",
"B",
"C"
] |
mp-556653
|
mp-556653
|
Cd2BiAsO6
|
# generated using pymatgen
data_Cd2BiAsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52959588
_cell_length_b 7.52959588
_cell_length_c 5.52824700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.13012967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2BiAsO6
_chemical_formula_sum 'Cd4 Bi2 As2 O12'
_cell_volume 297.86218527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40694000 0.19824900 0.38644100 1
Cd Cd1 1 0.80175100 0.59306000 0.38644100 1
Cd Cd2 1 0.59306000 0.80175100 0.88644100 1
Cd Cd3 1 0.19824900 0.40694000 0.88644100 1
Bi Bi4 1 0.90645200 0.09354800 0.39199100 1
Bi Bi5 1 0.09354800 0.90645200 0.89199100 1
As As6 1 0.31657700 0.68342300 0.34622700 1
As As7 1 0.68342300 0.31657700 0.84622700 1
O O8 1 0.15669800 0.15167200 0.63230000 1
O O9 1 0.09273900 0.58641900 0.23597500 1
O O10 1 0.15167200 0.15669800 0.13230000 1
O O11 1 0.84832800 0.84330200 0.63230000 1
O O12 1 0.84330200 0.84832800 0.13230000 1
O O13 1 0.55670400 0.44329600 0.70247000 1
O O14 1 0.31969400 0.68030600 0.66129000 1
O O15 1 0.90726100 0.41358100 0.73597500 1
O O16 1 0.58641900 0.09273900 0.73597500 1
O O17 1 0.44329600 0.55670400 0.20247000 1
O O18 1 0.68030600 0.31969400 0.16129000 1
O O19 1 0.41358100 0.90726100 0.23597500 1
|
# generated using pymatgen
data_Cd2BiAsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83773000
_cell_length_b 12.19318600
_cell_length_c 5.52824700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2BiAsO6
_chemical_formula_sum 'Cd8 Bi4 As4 O24'
_cell_volume 595.72437073
_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 0.30259450 0.10434550 0.61355900 1.0
Cd Cd1 1 0.69740550 0.10434550 0.61355900 1.0
Cd Cd2 1 0.69740550 0.89565450 0.11355900 1.0
Cd Cd3 1 0.30259450 0.89565450 0.11355900 1.0
Cd Cd4 1 0.80259450 0.60434550 0.61355900 1.0
Cd Cd5 1 0.19740550 0.60434550 0.61355900 1.0
Cd Cd6 1 0.19740550 0.39565450 0.11355900 1.0
Cd Cd7 1 0.80259450 0.39565450 0.11355900 1.0
Bi Bi8 1 0.50000000 0.40645200 0.60800900 1.0
Bi Bi9 1 0.50000000 0.59354800 0.10800900 1.0
Bi Bi10 1 0.00000000 0.90645200 0.60800900 1.0
Bi Bi11 1 0.00000000 0.09354800 0.10800900 1.0
As As12 1 0.50000000 0.81657700 0.65377300 1.0
As As13 1 0.50000000 0.18342300 0.15377300 1.0
As As14 1 0.00000000 0.31657700 0.65377300 1.0
As As15 1 0.00000000 0.68342300 0.15377300 1.0
O O16 1 0.15418500 0.00251300 0.36770000 1.0
O O17 1 0.33957900 0.75316000 0.76402500 1.0
O O18 1 0.15418500 0.99748700 0.86770000 1.0
O O19 1 0.84581500 0.00251300 0.36770000 1.0
O O20 1 0.84581500 0.99748700 0.86770000 1.0
O O21 1 0.50000000 0.05670400 0.29753000 1.0
O O22 1 0.50000000 0.81969400 0.33871000 1.0
O O23 1 0.66042100 0.24684000 0.26402500 1.0
O O24 1 0.33957900 0.24684000 0.26402500 1.0
O O25 1 0.50000000 0.94329600 0.79753000 1.0
O O26 1 0.50000000 0.18030600 0.83871000 1.0
O O27 1 0.66042100 0.75316000 0.76402500 1.0
O O28 1 0.65418500 0.50251300 0.36770000 1.0
O O29 1 0.83957900 0.25316000 0.76402500 1.0
O O30 1 0.65418500 0.49748700 0.86770000 1.0
O O31 1 0.34581500 0.50251300 0.36770000 1.0
O O32 1 0.34581500 0.49748700 0.86770000 1.0
O O33 1 0.00000000 0.55670400 0.29753000 1.0
O O34 1 0.00000000 0.31969400 0.33871000 1.0
O O35 1 0.16042100 0.74684000 0.26402500 1.0
O O36 1 0.83957900 0.74684000 0.26402500 1.0
O O37 1 0.00000000 0.44329600 0.79753000 1.0
O O38 1 0.00000000 0.68030600 0.83871000 1.0
O O39 1 0.16042100 0.25316000 0.76402500 1.0
|
[
[
3.391905701073,
1.4186238929014638,
2.5995901481924415
],
[
3.3919057010729996,
4.243799897725295,
4.6473029224342595
],
[
0.6277822010729989,
5.737144322330208,
2.586974497275437
],
[
0.6277822010729996,
2.911968317506376,
0.5392617230336185
],
[
3.3612239302230003,
0.6694078049984924,
6.606031358689749
],
[
0.5971004302229991,
6.486360410233178,
-1.419466713221871
],
[
3.6142186259309996,
4.8904165809582745,
0.7824154395051139
],
[
0.8500951259309996,
2.265351634273397,
4.4041492059627645
],
[
2.0327364219,
1.085329676740618,
0.8245003818002842
],
[
4.2237189141750004,
4.196278441007942,
-0.6757108412077718
],
[
4.7968599219,
1.1212945677903723,
0.7748805579226461
],
[
2.0327364218999997,
6.034473647441298,
4.411684087545233
],
[
4.7968599219,
6.070438538491054,
4.362064263667595
],
[
1.6448193299099991,
3.172123426739339,
3.1530997706363686
],
[
1.8724725413699996,
4.868112051431398,
0.8131884182211103
],
[
1.4595954141749996,
2.95948977422373,
5.86227548667565
],
[
1.4595954141749992,
0.6636187885123699,
4.198207712694446
],
[
4.40894282991,
3.983644788492332,
2.0334648748315103
],
[
4.636596041370001,
2.2876561638002735,
4.3733762272467676
],
[
4.2237189141750004,
6.492149426719301,
0.988356932773433
]
] |
[
[
5.528247,
0,
3.385074996722979e-16
],
[
-4.3816443201119175e-16,
7.155768215231672,
-2.3430312345321216
],
[
0,
0,
7.52959588
]
] |
[
48,
48,
48,
48,
83,
83,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.657396
| 2.0633
| 0
| 36
| 36
|
[
"As",
"Bi",
"Cd",
"O"
] |
mp-3289
|
mp-3289
|
LaMgNi4
|
# generated using pymatgen
data_LaMgNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03597914
_cell_length_b 5.03597914
_cell_length_c 5.03597914
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgNi4
_chemical_formula_sum 'La1 Mg1 Ni4'
_cell_volume 90.31019287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.62334800 0.62334800 0.62334800 1
Ni Ni3 1 0.62334800 0.62334800 0.12995500 1
Ni Ni4 1 0.12995500 0.62334800 0.62334800 1
Ni Ni5 1 0.62334800 0.12995500 0.62334800 1
|
# generated using pymatgen
data_LaMgNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12195000
_cell_length_b 7.12195000
_cell_length_c 7.12195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgNi4
_chemical_formula_sum 'La4 Mg4 Ni16'
_cell_volume 361.24077141
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.62334800 0.87665200 0.12334800 1.0
Ni Ni9 1 0.62334800 0.12334800 0.87665200 1.0
Ni Ni10 1 0.87665200 0.12334800 0.62334800 1.0
Ni Ni11 1 0.87665200 0.87665200 0.37665200 1.0
Ni Ni12 1 0.62334800 0.37665200 0.62334800 1.0
Ni Ni13 1 0.62334800 0.62334800 0.37665200 1.0
Ni Ni14 1 0.87665200 0.62334800 0.12334800 1.0
Ni Ni15 1 0.87665200 0.37665200 0.87665200 1.0
Ni Ni16 1 0.12334800 0.87665200 0.62334800 1.0
Ni Ni17 1 0.12334800 0.12334800 0.37665200 1.0
Ni Ni18 1 0.37665200 0.12334800 0.12334800 1.0
Ni Ni19 1 0.37665200 0.87665200 0.87665200 1.0
Ni Ni20 1 0.12334800 0.37665200 0.12334800 1.0
Ni Ni21 1 0.12334800 0.62334800 0.87665200 1.0
Ni Ni22 1 0.37665200 0.62334800 0.62334800 1.0
Ni Ni23 1 0.37665200 0.37665200 0.37665200 1.0
|
[
[
0,
0,
0
],
[
4.36128586816851,
3.0838948120750125,
7.5539687099999995
],
[
4.342072950157272,
1.54874019834357,
5.035979139999999
],
[
2.9075210045884274,
3.5775030156957386,
5.035979139999999
],
[
2.190245031804006,
1.54874019834357,
6.278337567911009
],
[
2.190245031804006,
1.54874019834357,
3.7936207120889898
]
] |
[
[
4.361285868168511,
0,
2.5179895699999997
],
[
1.453761956056169,
4.11185974943335,
2.51798957
],
[
0,
0,
5.035979139999999
]
] |
[
57,
12,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.311635
| 0
| 0
| 216
| 216
|
[
"La",
"Mg",
"Ni"
] |
mp-1073
|
mp-1073
|
CaCd
|
# generated using pymatgen
data_CaCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85826600
_cell_length_b 3.85826600
_cell_length_c 3.85826600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd
_chemical_formula_sum 'Ca1 Cd1'
_cell_volume 57.43498309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CaCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85826600
_cell_length_b 3.85826600
_cell_length_c 3.85826600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd
_chemical_formula_sum 'Ca1 Cd1'
_cell_volume 57.43498309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9291329999999998,
1.929133,
1.9291330000000002
]
] |
[
[
3.858266,
0,
2.362506553579531e-16
],
[
-2.362506553579531e-16,
3.858266,
2.362506553579531e-16
],
[
0,
0,
3.858266
]
] |
[
20,
48
] |
[
1,
1,
1
] | -0.354102
| 0
| 0
| 221
| 221
|
[
"Ca",
"Cd"
] |
mp-1206790
|
mp-1206790
|
Y2CoGe6
|
# generated using pymatgen
data_Y2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07886900
_cell_length_b 4.00705500
_cell_length_c 10.93652337
_cell_angle_alpha 100.55597694
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CoGe6
_chemical_formula_sum 'Y2 Co1 Ge6'
_cell_volume 175.72421656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.22264000 0.44528100 1
Y Y1 1 0.50000000 0.88613400 0.77226900 1
Co Co2 1 0.00000000 0.44554200 0.89108500 1
Ge Ge3 1 0.50000000 0.49990400 0.99980800 1
Ge Ge4 1 0.50000000 0.61653500 0.23307100 1
Ge Ge5 1 0.00000000 0.00090500 0.00181000 1
Ge Ge6 1 0.00000000 0.11852200 0.23704400 1
Ge Ge7 1 0.00000000 0.33896400 0.67792800 1
Ge Ge8 1 0.00000000 0.76385200 0.52770400 1
|
# generated using pymatgen
data_Y2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00705500
_cell_length_b 21.50287599
_cell_length_c 4.07886900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CoGe6
_chemical_formula_sum 'Y4 Co2 Ge12'
_cell_volume 351.44843299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.72264000 0.50000000 1.0
Y Y1 1 0.00000000 0.88613400 0.50000000 1.0
Y Y2 1 0.00000000 0.22264000 0.50000000 1.0
Y Y3 1 0.50000000 0.38613400 0.50000000 1.0
Co Co4 1 0.50000000 0.94554200 0.00000000 1.0
Co Co5 1 0.00000000 0.44554200 0.00000000 1.0
Ge Ge6 1 0.50000000 0.99990350 0.50000000 1.0
Ge Ge7 1 0.00000000 0.61653500 0.50000000 1.0
Ge Ge8 1 0.50000000 0.50090450 0.00000000 1.0
Ge Ge9 1 0.50000000 0.61852150 0.00000000 1.0
Ge Ge10 1 0.50000000 0.83896350 0.00000000 1.0
Ge Ge11 1 0.00000000 0.76385150 0.00000000 1.0
Ge Ge12 1 0.00000000 0.49990350 0.50000000 1.0
Ge Ge13 1 0.50000000 0.11653500 0.50000000 1.0
Ge Ge14 1 0.00000000 0.00090450 0.00000000 1.0
Ge Ge15 1 0.00000000 0.11852150 0.00000000 1.0
Ge Ge16 1 0.00000000 0.33896350 0.00000000 1.0
Ge Ge17 1 0.50000000 0.26385150 0.00000000 1.0
|
[
[
3.0622085346354173,
2.0394345,
5.496055450998096
],
[
0.4485456378059022,
2.0394345,
2.406999027109875
],
[
2.184143793991052,
1.2649513273187804e-32,
0.7841367490697103
],
[
1.9699987641980983,
2.0394345,
-0.3650090042267997
],
[
1.510561124490545,
2.0394345,
8.106044213430279
],
[
3.9356761808062832,
2.1555489557553084e-35,
10.183315911402323
],
[
3.4723544492813607,
3.303835166567717e-33,
7.697013671114164
],
[
2.603980241974449,
4.078869,
3.03709683550705
],
[
0.9302439295012404,
4.078869,
4.991925499201374
]
] |
[
[
3.9392411940869323,
0,
-0.734076690703064
],
[
-2.4975869324956826e-16,
4.078869,
2.4975869324956826e-16
],
[
0,
0,
10.93652337
]
] |
[
39,
39,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.479947
| 0
| 0.022275
| 38
| 38
|
[
"Co",
"Ge",
"Y"
] |
mp-23225
|
mp-23225
|
BBr3
|
# generated using pymatgen
data_BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00012022
_cell_length_b 7.00012022
_cell_length_c 8.24361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural BBr3
_chemical_formula_sum 'B2 Br6'
_cell_volume 349.83195613
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333300 0.66666700 0.25000000 1
B B1 1 0.66666700 0.33333300 0.75000000 1
Br Br2 1 0.07017000 0.38490900 0.25000000 1
Br Br3 1 0.68526100 0.07017000 0.75000000 1
Br Br4 1 0.38490900 0.31473900 0.75000000 1
Br Br5 1 0.61509100 0.68526100 0.25000000 1
Br Br6 1 0.31473900 0.92983000 0.25000000 1
Br Br7 1 0.92983000 0.61509100 0.75000000 1
|
# generated using pymatgen
data_BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00012022
_cell_length_b 7.00012022
_cell_length_c 8.24361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BBr3
_chemical_formula_sum 'B2 Br6'
_cell_volume 349.83196367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333333 0.66666667 0.25000000 1.0
B B1 1 0.66666667 0.33333333 0.75000000 1.0
Br Br2 1 0.07017000 0.38490900 0.25000000 1.0
Br Br3 1 0.68526100 0.07017000 0.75000000 1.0
Br Br4 1 0.38490900 0.31473900 0.75000000 1.0
Br Br5 1 0.61509100 0.68526100 0.25000000 1.0
Br Br6 1 0.31473900 0.92983000 0.25000000 1.0
Br Br7 1 0.92983000 0.61509100 0.75000000 1.0
|
[
[
3.500060001548051,
2.0207606675599585,
6.182713500000001
],
[
7.771516762309325e-16,
4.041521335119918,
2.060904500000001
],
[
5.407316197651616,
1.9080365752414616,
6.182713500000002
],
[
0.856006174518606,
2.333426903369508,
2.060904500000001
],
[
1.0512500215849614,
5.636891674551828,
2.0609045000000017
],
[
2.4488099799630896,
0.4253903281280461,
6.1827135
],
[
2.644053827029445,
3.7288550993103677,
6.182713500000001
],
[
-1.9072561961035643,
4.154245427438414,
2.0609045000000004
]
] |
[
[
7.0001200030961,
0,
1.9829726082872326e-15
],
[
-3.5000600015480487,
6.062282002679876,
4.286337410534833e-16
],
[
0,
0,
8.243618
]
] |
[
5,
5,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.927518
| 3.867
| 0
| 176
| 176
|
[
"B",
"Br"
] |
mp-28888
|
mp-28888
|
Cu(PtS2)2
|
# generated using pymatgen
data_Cu(PtS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99459700
_cell_length_b 6.27953400
_cell_length_c 6.45463876
_cell_angle_alpha 64.78391502
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(PtS2)2
_chemical_formula_sum 'Cu2 Pt4 S8'
_cell_volume 256.48988248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.34034600 0.35626800 1
Cu Cu1 1 0.00000000 0.65965400 0.64373200 1
Pt Pt2 1 0.24839700 0.00000000 0.00000000 1
Pt Pt3 1 0.75160300 0.00000000 0.00000000 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1
S S6 1 0.00000000 0.74752600 0.24538100 1
S S7 1 0.00000000 0.25247400 0.75461900 1
S S8 1 0.50000000 0.73954500 0.21619100 1
S S9 1 0.50000000 0.26045500 0.78380900 1
S S10 1 0.26850000 0.21642000 0.23008300 1
S S11 1 0.26850000 0.78358000 0.76991700 1
S S12 1 0.73150000 0.78358000 0.76991700 1
S S13 1 0.73150000 0.21642000 0.23008300 1
|
# generated using pymatgen
data_Cu(PtS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27953400
_cell_length_b 6.99459700
_cell_length_c 6.45463876
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.21608498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(PtS2)2
_chemical_formula_sum 'Cu2 Pt4 S8'
_cell_volume 256.48988253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.65965400 0.00000000 0.35626800 1.0
Cu Cu1 1 0.34034600 0.00000000 0.64373200 1.0
Pt Pt2 1 0.00000000 0.75160300 0.00000000 1.0
Pt Pt3 1 0.00000000 0.24839700 0.00000000 1.0
Pt Pt4 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.25247400 0.00000000 0.24538100 1.0
S S7 1 0.74752600 0.00000000 0.75461900 1.0
S S8 1 0.26045500 0.50000000 0.21619100 1.0
S S9 1 0.73954500 0.50000000 0.78380900 1.0
S S10 1 0.78358000 0.73150000 0.23008300 1.0
S S11 1 0.21642000 0.73150000 0.76991700 1.0
S S12 1 0.21642000 0.26850000 0.76991700 1.0
S S13 1 0.78358000 0.26850000 0.23008300 1.0
|
[
[
3.1626215541671785,
2.0804483624545442,
3.9445266973711076e-16
],
[
0.3670214450445911,
3.759111638596755,
3.8529052577906e-16
],
[
-5.185689395506628e-33,
1.1012125339948494e-32,
5.257160088991
],
[
-1.978349549615079e-32,
4.2011450252823105e-32,
1.7374369110089998
],
[
-1.374945500394115,
2.919780000525649,
3.4972985
],
[
0.38987599921176974,
5.839560001051299,
3.4972985000000003
],
[
0.9106480634515831,
1.4329170726179685,
1.9406149846572798e-16
],
[
2.6189949357601865,
4.406642928433331,
5.856816970504428e-16
],
[
1.0410343426185913,
1.262460316187281,
3.4972985
],
[
2.488608656593178,
4.5770996848640175,
3.4972985000000003
],
[
4.287814080585641,
1.343583483721886,
5.1165477055
],
[
-0.7581710813738717,
4.495976517329412,
5.1165477055
],
[
-0.7581710813738717,
4.495976517329412,
1.8780492944999994
],
[
4.287814080585641,
1.3435834837218859,
1.8780492944999994
]
] |
[
[
6.279534,
0,
3.845105606618488e-16
],
[
-2.7498910007882302,
5.839560001051299,
3.9523263485432203e-16
],
[
0,
0,
6.994597
]
] |
[
29,
29,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.611433
| 0.242
| 0
| 10
| 10
|
[
"Cu",
"Pt",
"S"
] |
mp-1215927
|
mp-1215927
|
YEr(SnPd2)2
|
# generated using pymatgen
data_YEr(SnPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28866580
_cell_length_b 8.28866580
_cell_length_c 8.28866616
_cell_angle_alpha 33.72511180
_cell_angle_beta 33.72511180
_cell_angle_gamma 33.72511299
_symmetry_Int_Tables_number 1
_chemical_formula_structural YEr(SnPd2)2
_chemical_formula_sum 'Y1 Er1 Sn2 Pd4'
_cell_volume 156.39755818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.25003700 0.25003700 0.25003700 1
Sn Sn3 1 0.74996300 0.74996300 0.74996300 1
Pd Pd4 1 0.62550800 0.62550800 0.62550800 1
Pd Pd5 1 0.12469600 0.12469600 0.12469600 1
Pd Pd6 1 0.87530400 0.87530400 0.87530400 1
Pd Pd7 1 0.37449200 0.37449200 0.37449200 1
|
# generated using pymatgen
data_YEr(SnPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80869997
_cell_length_b 4.80869997
_cell_length_c 23.42961926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YEr(SnPd2)2
_chemical_formula_sum 'Y3 Er3 Sn6 Pd12'
_cell_volume 469.19267631
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.16666667 1.0
Y Y1 1 1.00000000 1.00000000 0.50000000 1.0
Y Y2 1 0.66666667 0.33333333 0.83333333 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
Er Er4 1 0.66666667 0.33333333 0.33333333 1.0
Er Er5 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn6 1 0.00000000 0.00000000 0.25003700 1.0
Sn Sn7 1 0.66666667 0.33333333 0.08329633 1.0
Sn Sn8 1 0.66666667 0.33333333 0.58337033 1.0
Sn Sn9 1 0.33333333 0.66666667 0.41662967 1.0
Sn Sn10 1 0.33333333 0.66666667 0.91670367 1.0
Sn Sn11 1 0.00000000 0.00000000 0.74996300 1.0
Pd Pd12 1 0.33333333 0.66666667 0.29217467 1.0
Pd Pd13 1 0.00000000 0.00000000 0.12469600 1.0
Pd Pd14 1 0.66666667 0.33333333 0.20863733 1.0
Pd Pd15 1 0.33333333 0.66666667 0.04115867 1.0
Pd Pd16 1 0.00000000 0.00000000 0.62550800 1.0
Pd Pd17 1 0.66666667 0.33333333 0.45802933 1.0
Pd Pd18 1 0.33333333 0.66666667 0.54197067 1.0
Pd Pd19 1 0.00000000 0.00000000 0.37449200 1.0
Pd Pd20 1 0.66666667 0.33333333 0.95884133 1.0
Pd Pd21 1 0.33333333 0.66666667 0.79136267 1.0
Pd Pd22 1 0.00000000 0.00000000 0.87530400 1.0
Pd Pd23 1 0.66666667 0.33333333 0.70782533 1.0
|
[
[
3.3457550451726092,
2.050095974933652,
5.539225854164252
],
[
0,
0,
0
],
[
1.6731251084596475,
1.0251996945689712,
2.768796107203655
],
[
5.018384981885572,
3.0749922552983335,
8.30965560112485
],
[
4.185593093591657,
2.5647028661775977,
2.768484521536026
],
[
0.8344045422256875,
0.5112775353806533,
5.535850712272292
],
[
5.857105548119532,
3.5889144144866516,
5.54260099605621
],
[
2.505916996753562,
1.535489083689707,
8.309967186792477
]
] |
[
[
4.60194189976714,
0,
1.3948927741642527
],
[
2.089568190578079,
4.1001919498673045,
1.3948927741642527
],
[
0,
0,
8.28866616
]
] |
[
39,
68,
50,
50,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.880307
| 0
| 0.001941
| 166
| 166
|
[
"Er",
"Pd",
"Sn",
"Y"
] |
mp-19919
|
mp-19919
|
GdSn3
|
# generated using pymatgen
data_GdSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74297800
_cell_length_b 4.74297800
_cell_length_c 4.74297800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSn3
_chemical_formula_sum 'Gd1 Sn3'
_cell_volume 106.69727567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_GdSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74297800
_cell_length_b 4.74297800
_cell_length_c 4.74297800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSn3
_chemical_formula_sum 'Gd1 Sn3'
_cell_volume 106.69727567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.371489,
0,
2.371489
],
[
-1.4521182065315786e-16,
2.371489,
2.371489
],
[
2.371489,
2.371489,
2.904236413063157e-16
]
] |
[
[
4.742978,
0,
2.904236413063157e-16
],
[
-2.904236413063157e-16,
4.742978,
2.904236413063157e-16
],
[
0,
0,
4.742978
]
] |
[
64,
50,
50,
50
] |
[
1,
1,
1
] | -0.463096
| 0
| 0
| 221
| 221
|
[
"Gd",
"Sn"
] |
mp-1206511
|
mp-1206511
|
Cs2ZrI6
|
# generated using pymatgen
data_Cs2ZrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54561172
_cell_length_b 8.54561172
_cell_length_c 8.54561172
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrI6
_chemical_formula_sum 'Cs2 Zr1 I6'
_cell_volume 441.28023079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.76158200 0.23841800 0.23841800 1
I I4 1 0.23841800 0.76158200 0.76158200 1
I I5 1 0.23841800 0.76158200 0.23841800 1
I I6 1 0.76158200 0.23841800 0.76158200 1
I I7 1 0.23841800 0.23841800 0.76158200 1
I I8 1 0.76158200 0.76158200 0.23841800 1
|
# generated using pymatgen
data_Cs2ZrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08531999
_cell_length_b 12.08531999
_cell_length_c 12.08531999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrI6
_chemical_formula_sum 'Cs8 Zr4 I24'
_cell_volume 1765.12092019
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.00000000 1.0
I I12 1 0.00000000 0.23841800 0.00000000 1.0
I I13 1 0.00000000 0.76158200 0.00000000 1.0
I I14 1 0.00000000 0.50000000 0.73841800 1.0
I I15 1 0.00000000 0.50000000 0.26158200 1.0
I I16 1 0.73841800 0.50000000 0.00000000 1.0
I I17 1 0.76158200 0.00000000 0.00000000 1.0
I I18 1 0.00000000 0.73841800 0.50000000 1.0
I I19 1 0.00000000 0.26158200 0.50000000 1.0
I I20 1 0.00000000 0.00000000 0.23841800 1.0
I I21 1 0.00000000 0.00000000 0.76158200 1.0
I I22 1 0.73841800 0.00000000 0.50000000 1.0
I I23 1 0.76158200 0.50000000 0.50000000 1.0
I I24 1 0.50000000 0.23841800 0.50000000 1.0
I I25 1 0.50000000 0.76158200 0.50000000 1.0
I I26 1 0.50000000 0.50000000 0.23841800 1.0
I I27 1 0.50000000 0.50000000 0.76158200 1.0
I I28 1 0.23841800 0.50000000 0.50000000 1.0
I I29 1 0.26158200 0.00000000 0.50000000 1.0
I I30 1 0.50000000 0.73841800 0.00000000 1.0
I I31 1 0.50000000 0.26158200 0.00000000 1.0
I I32 1 0.50000000 0.00000000 0.73841800 1.0
I I33 1 0.50000000 0.00000000 0.26158200 1.0
I I34 1 0.23841800 0.00000000 0.00000000 1.0
I I35 1 0.26158200 0.50000000 0.00000000 1.0
|
[
[
7.4007168403980295,
5.233097063486928,
12.81841758
],
[
2.46690561346601,
1.7443656878289755,
4.272805860000002
],
[
0,
0,
0
],
[
3.6432150185686876,
5.3139100370726675,
6.310233515058962
],
[
6.224407435295353,
1.663552714243235,
10.780989924941041
],
[
3.6432150185686876,
5.3139100370726675,
10.780989924941041
],
[
6.224407435295353,
1.663552714243235,
6.310233515058961
],
[
2.3526188102053553,
1.6635527142432356,
8.545611719999998
],
[
7.515003643658682,
5.313910037072668,
8.545611720000004
]
] |
[
[
7.400716840398031,
0,
4.272805860000001
],
[
2.4669056134660083,
6.977462751315902,
4.272805860000002
],
[
0,
0,
8.545611719999998
]
] |
[
55,
55,
40,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.511235
| 1.8482
| 0
| 225
| 225
|
[
"Cs",
"I",
"Zr"
] |
mp-1114537
|
mp-1114537
|
KRb2ErCl6
|
# generated using pymatgen
data_KRb2ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93187274
_cell_length_b 7.93187274
_cell_length_c 7.93187274
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2ErCl6
_chemical_formula_sum 'K1 Rb2 Er1 Cl6'
_cell_volume 352.86795036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76724200 0.23275800 0.23275800 1
Cl Cl5 1 0.23275800 0.23275800 0.76724200 1
Cl Cl6 1 0.23275800 0.76724200 0.76724200 1
Cl Cl7 1 0.23275800 0.76724200 0.23275800 1
Cl Cl8 1 0.76724200 0.23275800 0.76724200 1
Cl Cl9 1 0.76724200 0.76724200 0.23275800 1
|
# generated using pymatgen
data_KRb2ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21736200
_cell_length_b 11.21736200
_cell_length_c 11.21736200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2ErCl6
_chemical_formula_sum 'K4 Rb8 Er4 Cl24'
_cell_volume 1411.47180291
_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 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Er Er12 1 0.00000000 0.00000000 0.00000000 1.0
Er Er13 1 0.00000000 0.50000000 0.50000000 1.0
Er Er14 1 0.50000000 0.00000000 0.50000000 1.0
Er Er15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23275800 0.00000000 1.0
Cl Cl17 1 0.73275800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76724200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73275800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26724200 1.0
Cl Cl21 1 0.76724200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73275800 0.50000000 1.0
Cl Cl23 1 0.73275800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26724200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23275800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76724200 1.0
Cl Cl27 1 0.76724200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23275800 0.50000000 1.0
Cl Cl29 1 0.23275800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76724200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23275800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76724200 1.0
Cl Cl33 1 0.26724200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73275800 0.00000000 1.0
Cl Cl35 1 0.23275800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26724200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73275800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26724200 1.0
Cl Cl39 1 0.26724200 0.50000000 0.00000000 1.0
|
[
[
4.579468861616854,
3.2381734862819163,
7.931872739999999
],
[
2.2897344308084255,
1.619086743140961,
3.9659363700000005
],
[
6.869203292425282,
4.857260229422875,
11.89780911
],
[
0,
0,
0
],
[
3.355642444100643,
4.96892540392382,
5.8121432052169215
],
[
2.131816026584431,
1.5074215686400134,
7.93187274
],
[
5.803295279133065,
1.507421568640014,
10.05160227478308
],
[
3.3556424441006434,
4.968925403923821,
10.05160227478308
],
[
5.803295279133065,
1.5074215686400134,
5.8121432052169215
],
[
7.027121696649278,
4.968925403923821,
7.931872740000001
]
] |
[
[
6.869203292425282,
0,
3.965936370000001
],
[
2.2897344308084286,
6.4763469725638325,
3.9659363700000005
],
[
0,
0,
7.93187274
]
] |
[
19,
37,
37,
68,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.473418
| 4.8947
| 0.030269
| 225
| 225
|
[
"Cl",
"Er",
"K",
"Rb"
] |
mp-1517277
|
mp-1517277
|
BaEuHfZrO6
|
# generated using pymatgen
data_BaEuHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93604208
_cell_length_b 5.93604208
_cell_length_c 5.93604208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuHfZrO6
_chemical_formula_sum 'Ba1 Eu1 Hf1 Zr1 O6'
_cell_volume 147.90263644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75194655 0.24805345 0.24805345 1
O O5 1 0.24805345 0.75194655 0.75194655 1
O O6 1 0.75194655 0.24805345 0.75194655 1
O O7 1 0.24805345 0.75194655 0.24805345 1
O O8 1 0.75194655 0.75194655 0.24805345 1
O O9 1 0.24805345 0.24805345 0.75194655 1
|
# generated using pymatgen
data_BaEuHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39483122
_cell_length_b 8.39483122
_cell_length_c 8.39483122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuHfZrO6
_chemical_formula_sum 'Ba4 Eu4 Hf4 Zr4 O24'
_cell_volume 591.61054499
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr12 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr13 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr14 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.24805345 1.0
O O17 1 0.00000000 0.00000000 0.75194655 1.0
O O18 1 0.00000000 0.74805345 0.50000000 1.0
O O19 1 0.00000000 0.25194655 0.50000000 1.0
O O20 1 0.75194655 0.00000000 0.00000000 1.0
O O21 1 0.74805345 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74805345 1.0
O O23 1 0.00000000 0.50000000 0.25194655 1.0
O O24 1 0.00000000 0.24805345 0.00000000 1.0
O O25 1 0.00000000 0.75194655 0.00000000 1.0
O O26 1 0.75194655 0.50000000 0.50000000 1.0
O O27 1 0.74805345 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74805345 1.0
O O29 1 0.50000000 0.00000000 0.25194655 1.0
O O30 1 0.50000000 0.74805345 0.00000000 1.0
O O31 1 0.50000000 0.25194655 0.00000000 1.0
O O32 1 0.25194655 0.00000000 0.50000000 1.0
O O33 1 0.24805345 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24805345 1.0
O O35 1 0.50000000 0.50000000 0.75194655 1.0
O O36 1 0.50000000 0.24805345 0.50000000 1.0
O O37 1 0.50000000 0.75194655 0.50000000 1.0
O O38 1 0.25194655 0.50000000 0.00000000 1.0
O O39 1 0.24805345 0.50000000 0.50000000 1.0
|
[
[
1.713587746404474,
1.2116895156407796,
2.9680210400000027
],
[
5.140763239213419,
3.635068546922332,
8.90406312
],
[
0,
0,
0
],
[
3.4271754928089466,
2.4233790312815557,
5.936042080000001
],
[
2.563710451151182,
3.6445030038290143,
4.440476757289177
],
[
4.290640534466711,
1.2022550587340963,
7.431607402710826
],
[
4.290640534466711,
1.2022550587340963,
4.4404767572891775
],
[
2.563710451151182,
3.6445030038290143,
7.431607402710825
],
[
5.154105576124473,
3.644503003829015,
5.936042080000001
],
[
1.700245409493419,
1.2022550587340959,
5.936042080000001
]
] |
[
[
5.1407632392134195,
0,
2.9680210399999996
],
[
1.7135877464044722,
4.846758062563108,
2.9680210399999996
],
[
0,
0,
5.93604208
]
] |
[
56,
63,
72,
40,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.669014
| 0.4266
| 0.044046
| 216
| 216
|
[
"Ba",
"Eu",
"Hf",
"O",
"Zr"
] |
mp-1111144
|
mp-1111144
|
K2RbGaF6
|
# generated using pymatgen
data_K2RbGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42639007
_cell_length_b 6.42639007
_cell_length_c 6.42639007
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbGaF6
_chemical_formula_sum 'K2 Rb1 Ga1 F6'
_cell_volume 187.66628275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78834000 0.21166000 0.21166000 1
F F5 1 0.21166000 0.21166000 0.78834000 1
F F6 1 0.21166000 0.78834000 0.78834000 1
F F7 1 0.21166000 0.78834000 0.21166000 1
F F8 1 0.78834000 0.21166000 0.78834000 1
F F9 1 0.78834000 0.78834000 0.21166000 1
|
# generated using pymatgen
data_K2RbGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08828799
_cell_length_b 9.08828799
_cell_length_c 9.08828799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbGaF6
_chemical_formula_sum 'K8 Rb4 Ga4 F24'
_cell_volume 750.66512954
_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
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21166000 0.00000000 1.0
F F17 1 0.71166000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78834000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71166000 1.0
F F20 1 0.00000000 0.50000000 0.28834000 1.0
F F21 1 0.78834000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71166000 0.50000000 1.0
F F23 1 0.71166000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28834000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21166000 1.0
F F26 1 0.00000000 0.00000000 0.78834000 1.0
F F27 1 0.78834000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21166000 0.50000000 1.0
F F29 1 0.21166000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78834000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21166000 1.0
F F32 1 0.50000000 0.50000000 0.78834000 1.0
F F33 1 0.28834000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71166000 0.00000000 1.0
F F35 1 0.21166000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28834000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71166000 1.0
F F38 1 0.50000000 0.00000000 0.28834000 1.0
F F39 1 0.28834000 0.50000000 0.00000000 1.0
|
[
[
1.8551390184160215,
1.3117813799657216,
3.2131950349999996
],
[
5.565417055248058,
3.935344139897167,
9.639585105
],
[
3.7102780368320394,
2.6235627599314446,
6.426390070000001
],
[
0,
0,
0
],
[
2.640456467691889,
4.13651893232871,
4.5734047572162
],
[
1.570634898551739,
1.1106065875341784,
6.42639007
],
[
4.78009960597219,
1.1106065875341788,
8.279375382783801
],
[
2.640456467691889,
4.13651893232871,
8.279375382783801
],
[
4.78009960597219,
1.1106065875341784,
4.5734047572162
],
[
5.84992117511234,
4.13651893232871,
6.426390070000002
]
] |
[
[
5.565417055248058,
0,
3.2131950349999996
],
[
1.8551390184160188,
5.247125519862889,
3.2131950350000005
],
[
0,
0,
6.42639007
]
] |
[
19,
19,
37,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.00984
| 5.5929
| 0.050965
| 225
| 225
|
[
"F",
"Ga",
"K",
"Rb"
] |
mp-1184980
|
mp-1184980
|
Li2CeGa
|
# generated using pymatgen
data_Li2CeGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78188032
_cell_length_b 4.78188032
_cell_length_c 4.78188032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeGa
_chemical_formula_sum 'Li2 Ce1 Ga1'
_cell_volume 77.31808860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2CeGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76260000
_cell_length_b 6.76260000
_cell_length_c 6.76260000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeGa
_chemical_formula_sum 'Li8 Ce4 Ga4'
_cell_volume 309.27235469
_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
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3804099449922862,
0.9760972329213948,
2.3909401599999995
],
[
4.141229834976859,
2.9282916987641845,
7.1728204799999995
],
[
2.7608198899845724,
1.9521944658427897,
4.781880319999999
],
[
0,
0,
0
]
] |
[
[
4.141229834976859,
0,
2.39094016
],
[
1.3804099449922858,
3.9043889316855793,
2.39094016
],
[
0,
0,
4.781880319999999
]
] |
[
3,
3,
58,
31
] |
[
1,
1,
1
] | -0.166937
| 0
| 0.06955
| 225
| 225
|
[
"Ce",
"Ga",
"Li"
] |
mp-4458
|
mp-4458
|
Th(MnSi)2
|
# generated using pymatgen
data_Th(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93788647
_cell_length_b 5.93788647
_cell_length_c 5.93788647
_cell_angle_alpha 140.81979513
_cell_angle_beta 140.81979513
_cell_angle_gamma 56.61064632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(MnSi)2
_chemical_formula_sum 'Th1 Mn2 Si2'
_cell_volume 82.88773842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.37674200 0.37674200 0.00000000 1
Si Si4 1 0.62325800 0.62325800 0.00000000 1
|
# generated using pymatgen
data_Th(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98181400
_cell_length_b 3.98181400
_cell_length_c 10.45582600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(MnSi)2
_chemical_formula_sum 'Th2 Mn4 Si4'
_cell_volume 165.77547707
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.62325800 1.0
Si Si7 1 0.50000000 0.50000000 0.87674200 1.0
Si Si8 1 0.50000000 0.50000000 0.12325800 1.0
Si Si9 1 0.00000000 0.00000000 0.37674200 1.0
|
[
[
0,
0,
0
],
[
2.6947129697114884,
0.9302792703067486,
1.6338854811107328
],
[
0.5814824359598729,
2.7908378109202454,
1.6338854812224022
],
[
1.2342804095234399,
1.4019010914156202,
3.46815779237205
],
[
2.041914996147921,
2.3192159898113736,
-0.2003868300389157
]
] |
[
[
3.751328236587296,
0,
-1.335057753945103
],
[
-0.4751328309159348,
3.7211170812269936,
-1.3350577537217632
],
[
0,
0,
5.9378864700000005
]
] |
[
90,
25,
25,
14,
14
] |
[
1,
1,
1
] | -0.591001
| 0
| 0
| 139
| 139
|
[
"Mn",
"Si",
"Th"
] |
mp-1147657
|
mp-1147657
|
K(AuO2)2
|
# generated using pymatgen
data_K(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96950300
_cell_length_b 6.96950300
_cell_length_c 5.59119800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(AuO2)2
_chemical_formula_sum 'K2 Au4 O8'
_cell_volume 271.58669547
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
Au Au2 1 0.00000000 0.79468000 0.00000000 1
Au Au3 1 0.00000000 0.20532000 0.00000000 1
Au Au4 1 0.20532000 0.00000000 0.50000000 1
Au Au5 1 0.79468000 0.00000000 0.50000000 1
O O6 1 0.20947800 0.20947800 0.25000000 1
O O7 1 0.20947800 0.20947800 0.75000000 1
O O8 1 0.20947800 0.79052200 0.25000000 1
O O9 1 0.20947800 0.79052200 0.75000000 1
O O10 1 0.79052200 0.79052200 0.25000000 1
O O11 1 0.79052200 0.20947800 0.75000000 1
O O12 1 0.79052200 0.79052200 0.75000000 1
O O13 1 0.79052200 0.20947800 0.25000000 1
|
# generated using pymatgen
data_K(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96950300
_cell_length_b 6.96950300
_cell_length_c 5.59119800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(AuO2)2
_chemical_formula_sum 'K2 Au4 O8'
_cell_volume 271.58669547
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
K K1 1 0.50000000 0.00000000 0.50000000 1.0
Au Au2 1 0.79468000 0.00000000 0.00000000 1.0
Au Au3 1 0.20532000 0.00000000 0.00000000 1.0
Au Au4 1 0.00000000 0.20532000 0.50000000 1.0
Au Au5 1 0.00000000 0.79468000 0.50000000 1.0
O O6 1 0.20947800 0.20947800 0.25000000 1.0
O O7 1 0.20947800 0.20947800 0.75000000 1.0
O O8 1 0.79052200 0.20947800 0.25000000 1.0
O O9 1 0.79052200 0.20947800 0.75000000 1.0
O O10 1 0.79052200 0.79052200 0.25000000 1.0
O O11 1 0.20947800 0.79052200 0.75000000 1.0
O O12 1 0.79052200 0.79052200 0.75000000 1.0
O O13 1 0.20947800 0.79052200 0.25000000 1.0
|
[
[
-2.1337948851494684e-16,
3.4847514999999993,
2.1337948851494686e-16
],
[
2.7955989999999993,
6.969503,
3.4847515
],
[
-4.2675897702989367e-16,
6.969503,
5.53852464404
],
[
1.477625686067988e-32,
5.191433206511265e-34,
1.43097835596
],
[
2.7955989999999997,
1.43097835596,
2.5880322151625485e-16
],
[
2.7955989999999997,
5.538524644039999,
5.103178922185931e-16
],
[
1.3977995,
1.4599575494339998,
1.4599575494339998
],
[
4.193398500000001,
1.4599575494339998,
1.459957549434
],
[
1.3977995,
1.4599575494339998,
5.509545450565999
],
[
4.193398500000001,
1.4599575494339998,
5.509545450565999
],
[
1.3977994999999996,
5.509545450565999,
5.509545450565999
],
[
4.193398500000001,
5.509545450565999,
1.4599575494340002
],
[
4.1933985,
5.509545450565999,
5.509545450565999
],
[
1.3977994999999996,
5.509545450565999,
1.459957549434
]
] |
[
[
5.591198,
0,
3.4236213670495414e-16
],
[
-4.2675897702989377e-16,
6.969503,
4.2675897702989377e-16
],
[
0,
0,
6.969503
]
] |
[
19,
19,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.765973
| 0
| 0.054281
| 131
| 131
|
[
"Au",
"K",
"O"
] |
mp-867904
|
mp-867904
|
AlGeRu2
|
# generated using pymatgen
data_AlGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26100566
_cell_length_b 4.26100566
_cell_length_c 4.26100566
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGeRu2
_chemical_formula_sum 'Al1 Ge1 Ru2'
_cell_volume 54.70428383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AlGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02597199
_cell_length_b 6.02597199
_cell_length_c 6.02597199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGeRu2
_chemical_formula_sum 'Al4 Ge4 Ru8'
_cell_volume 218.81713464
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4600927648195183,
1.7395482763518446,
4.2610056599999995
],
[
0,
0,
0
],
[
3.690139147229278,
2.6093224145277665,
6.39150849
],
[
1.2300463824097596,
0.8697741381759221,
2.1305028300000006
]
] |
[
[
3.6901391472292793,
0,
2.1305028299999997
],
[
1.2300463824097587,
3.4790965527036883,
2.13050283
],
[
0,
0,
4.2610056599999995
]
] |
[
13,
32,
44,
44
] |
[
1,
1,
1
] | -0.495406
| 0
| 0
| 225
| 225
|
[
"Al",
"Ge",
"Ru"
] |
mp-1101606
|
mp-1101606
|
YAgSe2
|
# generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35836738
_cell_length_b 7.35836738
_cell_length_c 7.35836738
_cell_angle_alpha 134.30305203
_cell_angle_beta 134.30305203
_cell_angle_gamma 66.61504954
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSe2
_chemical_formula_sum 'Y2 Ag2 Se4'
_cell_volume 200.81564361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
Se Se4 1 0.76602400 0.76602400 0.00000000 1
Se Se5 1 0.23397600 0.23397600 0.00000000 1
Se Se6 1 0.98397600 0.48397600 0.50000000 1
Se Se7 1 0.51602400 0.01602400 0.50000000 1
|
# generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71444000
_cell_length_b 5.71444000
_cell_length_c 12.29929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSe2
_chemical_formula_sum 'Y4 Ag4 Se8'
_cell_volume 401.63128734
_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 0.50000000 0.00000000 0.75000000 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Y Y3 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag6 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.25000000 1.0
Se Se8 1 0.50000000 0.50000000 0.73397600 1.0
Se Se9 1 0.00000000 0.00000000 0.76602400 1.0
Se Se10 1 0.50000000 0.00000000 0.51602400 1.0
Se Se11 1 0.50000000 0.00000000 0.98397600 1.0
Se Se12 1 0.00000000 0.00000000 0.23397600 1.0
Se Se13 1 0.50000000 0.50000000 0.26602400 1.0
Se Se14 1 0.00000000 0.50000000 0.01602400 1.0
Se Se15 1 0.00000000 0.50000000 0.48397600 1.0
|
[
[
0,
0,
0
],
[
3.715805858470101,
1.2955989432931265,
1.460293083070892
],
[
2.1655554133955897,
2.5911978865862535,
-2.218890606805397
],
[
0.6153049683210778,
3.88679682987938,
1.4602930833183163
],
[
3.3177348399818865,
3.9698395397486967,
0.5155577314192457
],
[
1.0133759868092929,
1.2125562334238102,
2.405028434969961
],
[
4.729181845279393,
2.508155176716937,
3.8653215180408527
],
[
2.702429871660809,
0.08304270986931649,
-0.9447353518990691
]
] |
[
[
5.266056303544612,
0,
-2.21889060705282
],
[
-0.9349454767534336,
5.182395773172506,
-2.2188906065579728
],
[
0,
0,
7.35836738
]
] |
[
39,
39,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.408212
| 0.4842
| 0.040876
| 141
| 141
|
[
"Ag",
"Se",
"Y"
] |
mp-19180
|
mp-19180
|
VFeMoO7
|
# generated using pymatgen
data_VFeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65362600
_cell_length_b 6.81231286
_cell_length_c 8.05014958
_cell_angle_alpha 95.73877650
_cell_angle_beta 90.17631854
_cell_angle_gamma 101.41301049
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeMoO7
_chemical_formula_sum 'V2 Fe2 Mo2 O14'
_cell_volume 302.30858166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69199300 0.76096600 0.33583500 1
V V1 1 0.30800700 0.23903400 0.66416500 1
Fe Fe2 1 0.17187200 0.69158000 0.59551300 1
Fe Fe3 1 0.82812800 0.30842000 0.40448700 1
Mo Mo4 1 0.70325200 0.78618700 0.89055500 1
Mo Mo5 1 0.29674800 0.21381300 0.10944500 1
O O6 1 0.77848600 0.04528900 0.89618000 1
O O7 1 0.22151400 0.95471100 0.10382000 1
O O8 1 0.42797000 0.70369200 0.76915300 1
O O9 1 0.57203000 0.29630800 0.23084700 1
O O10 1 0.93259000 0.68320500 0.78153700 1
O O11 1 0.06741000 0.31679500 0.21846300 1
O O12 1 0.20432500 0.99001000 0.61282100 1
O O13 1 0.79567500 0.00999000 0.38717900 1
O O14 1 0.10755000 0.37584500 0.57648700 1
O O15 1 0.89245000 0.62415500 0.42351300 1
O O16 1 0.41528800 0.69448300 0.41759400 1
O O17 1 0.66519300 0.70760900 0.10892800 1
O O18 1 0.58471200 0.30551700 0.58240600 1
O O19 1 0.33480700 0.29239100 0.89107200 1
|
# generated using pymatgen
data_VFeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65362600
_cell_length_b 6.81231286
_cell_length_c 8.05014958
_cell_angle_alpha 95.73877650
_cell_angle_beta 90.17631854
_cell_angle_gamma 101.41301049
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeMoO7
_chemical_formula_sum 'V2 Fe2 Mo2 O14'
_cell_volume 302.30858155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69199300 0.76096600 0.33583500 1.0
V V1 1 0.30800700 0.23903400 0.66416500 1.0
Fe Fe2 1 0.17187200 0.69158000 0.59551300 1.0
Fe Fe3 1 0.82812800 0.30842000 0.40448700 1.0
Mo Mo4 1 0.70325200 0.78618700 0.89055500 1.0
Mo Mo5 1 0.29674800 0.21381300 0.10944500 1.0
O O6 1 0.77848600 0.04528900 0.89618000 1.0
O O7 1 0.22151400 0.95471100 0.10382000 1.0
O O8 1 0.42797000 0.70369200 0.76915300 1.0
O O9 1 0.57203000 0.29630800 0.23084700 1.0
O O10 1 0.93259000 0.68320500 0.78153700 1.0
O O11 1 0.06741000 0.31679500 0.21846300 1.0
O O12 1 0.20432500 0.99001000 0.61282100 1.0
O O13 1 0.79567500 0.00999000 0.38717900 1.0
O O14 1 0.10755000 0.37584500 0.57648700 1.0
O O15 1 0.89245000 0.62415500 0.42351300 1.0
O O16 1 0.41528800 0.69448300 0.41759400 1.0
O O17 1 0.66519300 0.70760900 0.10892800 1.0
O O18 1 0.58471200 0.30551700 0.58240600 1.0
O O19 1 0.33480700 0.29239100 0.89107200 1.0
|
[
[
2.8848536778000855,
5.0545996064680585,
2.1731242434687217
],
[
1.418622926272709,
1.5877465778135762,
5.178442561939898
],
[
0.03797760118981323,
4.593713774125493,
4.319884781588013
],
[
4.265499002882981,
2.048632410156142,
3.0316820238206055
],
[
2.9144561087813394,
5.222126219581825,
6.621327174553554
],
[
1.3890204952914555,
1.420219964699809,
0.7302396308550655
],
[
4.340102146602501,
0.300825216339931,
7.169988703068287
],
[
-0.036625542529705894,
6.341520967941703,
0.18157810234033187
],
[
1.469500371563212,
4.674165871109512,
5.705006628088058
],
[
2.8339762325095834,
1.9681803131721225,
1.6465601773205611
],
[
4.350079577273505,
4.5380841248321335,
5.809875683460725
],
[
-0.04660297320070953,
2.1042620594495003,
1.5416911219478941
],
[
-0.18146323826981106,
6.57598914590066,
4.255366206645728
],
[
4.484939842342606,
0.06635703838097352,
3.0962005987628918
],
[
0.10060775882939711,
2.496492601631331,
4.3829155603455385
],
[
4.2028688452433975,
4.145853582650304,
2.96865124506308
],
[
1.4102347053903148,
4.612996505098462,
2.88139776425366
],
[
2.805375711389217,
4.700183941113343,
0.38330119257122913
],
[
2.89324189868248,
2.0293496791831718,
4.47016904115496
],
[
1.498100892683578,
1.9421622431682914,
6.96826561283739
]
] |
[
[
5.653599230057744,
0,
-0.017398096633841856
],
[
-1.3501226259849495,
6.642346184281634,
-0.6811846779575381
],
[
0,
0,
8.05014958
]
] |
[
23,
23,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.021507
| 2.0498
| 0.014219
| 2
| 2
|
[
"Fe",
"Mo",
"O",
"V"
] |
mp-547094
|
mp-547094
|
RuO4
|
# generated using pymatgen
data_RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43216677
_cell_length_b 5.43216677
_cell_length_c 8.96843857
_cell_angle_alpha 66.06179768
_cell_angle_beta 66.06179768
_cell_angle_gamma 51.01086641
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuO4
_chemical_formula_sum 'Ru2 O8'
_cell_volume 183.74034672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.24168800 0.75831200 0.25000000 1
Ru Ru1 1 0.75831200 0.24168800 0.75000000 1
O O2 1 0.14184200 0.08243800 0.08384100 1
O O3 1 0.66030500 0.56671000 0.80393800 1
O O4 1 0.91756200 0.85815800 0.41615900 1
O O5 1 0.33969500 0.43329000 0.19606200 1
O O6 1 0.43329000 0.33969500 0.69606200 1
O O7 1 0.08243800 0.14184200 0.58384100 1
O O8 1 0.56671000 0.66030500 0.30393800 1
O O9 1 0.85815800 0.91756200 0.91615900 1
|
# generated using pymatgen
data_RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80554401
_cell_length_b 4.67814600
_cell_length_c 8.96843857
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.71568462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuO4
_chemical_formula_sum 'Ru4 O16'
_cell_volume 367.48069369
_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
Ru Ru0 1 0.50000000 0.25831200 0.25000000 1.0
Ru Ru1 1 0.50000000 0.74168800 0.75000000 1.0
Ru Ru2 1 0.00000000 0.75831200 0.25000000 1.0
Ru Ru3 1 0.00000000 0.24168800 0.75000000 1.0
O O4 1 0.38786000 0.47029800 0.08384100 1.0
O O5 1 0.88649250 0.45320250 0.80393800 1.0
O O6 1 0.61214000 0.47029800 0.41615900 1.0
O O7 1 0.11350750 0.54679750 0.19606200 1.0
O O8 1 0.61350750 0.95320250 0.69606200 1.0
O O9 1 0.38786000 0.52970200 0.58384100 1.0
O O10 1 0.38649250 0.04679750 0.30393800 1.0
O O11 1 0.61214000 0.52970200 0.91615900 1.0
O O12 1 0.88786000 0.97029800 0.08384100 1.0
O O13 1 0.38649250 0.95320250 0.80393800 1.0
O O14 1 0.11214000 0.97029800 0.41615900 1.0
O O15 1 0.61350750 0.04679750 0.19606200 1.0
O O16 1 0.11350750 0.45320250 0.69606200 1.0
O O17 1 0.88786000 0.02970200 0.58384100 1.0
O O18 1 0.88649250 0.54679750 0.30393800 1.0
O O19 1 0.11214000 0.02970200 0.91615900 1.0
|
[
[
4.98085275187427,
3.6555416776181406,
3.9573125166521206
],
[
1.6104931315793336,
1.2185138925393801,
6.898557469592743
],
[
1.8223769798476923,
3.372256693825015,
1.6142147551705202
],
[
4.579743697160669,
4.723188928094434,
8.609753912273485
],
[
5.551406358221976,
3.938826661411265,
5.549211794058343
],
[
2.0116021862929343,
0.15086664206308578,
2.2461160739713772
],
[
2.6404296657572255,
2.5878944271418463,
6.899943447056721
],
[
1.0399395252316268,
0.9352289087462544,
5.30665819218652
],
[
3.9509162176963777,
2.2861611430156743,
3.9559265391881406
],
[
4.768968903605911,
1.501798876332507,
9.241655231074342
]
] |
[
[
4.492702031288186,
0,
1.3041006410719211
],
[
2.098643852165418,
4.874055570157521,
1.1609100300527082
],
[
0,
0,
8.390859315120233
]
] |
[
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.18101
| 2.3971
| 0.000966
| 15
| 15
|
[
"O",
"Ru"
] |
mp-1025427
|
mp-1025427
|
Ta2GaC
|
# generated using pymatgen
data_Ta2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12914023
_cell_length_b 3.12914023
_cell_length_c 13.62534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000491
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2GaC
_chemical_formula_sum 'Ta4 Ga2 C2'
_cell_volume 115.53885072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.59009300 1
Ta Ta1 1 0.66666700 0.33333300 0.40990700 1
Ta Ta2 1 0.66666700 0.33333300 0.09009300 1
Ta Ta3 1 0.33333300 0.66666700 0.90990700 1
Ga Ga4 1 0.33333300 0.66666700 0.25000000 1
Ga Ga5 1 0.66666700 0.33333300 0.75000000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ta2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12914023
_cell_length_b 3.12914023
_cell_length_c 13.62534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2GaC
_chemical_formula_sum 'Ta4 Ga2 C2'
_cell_volume 115.53885628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.59009300 1.0
Ta Ta1 1 0.66666667 0.33333333 0.40990700 1.0
Ta Ta2 1 0.66666667 0.33333333 0.09009300 1.0
Ta Ta3 1 0.33333333 0.66666667 0.90990700 1.0
Ga Ga4 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga5 1 0.66666667 0.33333333 0.75000000 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.5645699988860156,
0.9033049994074395,
5.5851226532870015
],
[
1.0624316249829734e-16,
1.8066099988148792,
8.040218346713
],
[
1.0624316249829734e-16,
1.8066099988148792,
12.397793153287001
],
[
1.5645699988860156,
0.9033049994074395,
1.2275478467130003
],
[
1.5645699988860156,
0.9033049994074395,
10.21900575
],
[
1.0624316249829734e-16,
1.8066099988148792,
3.4063352500000006
],
[
0,
0,
0
],
[
0,
0,
6.8126705
]
] |
[
[
3.1291399977720307,
0,
8.864132186781776e-16
],
[
-1.5645699988860151,
2.7099149982223185,
1.9160457833763562e-16
],
[
0,
0,
13.625341
]
] |
[
73,
73,
73,
73,
31,
31,
6,
6
] |
[
1,
1,
1
] | -0.516784
| 0
| 0
| 194
| 194
|
[
"C",
"Ga",
"Ta"
] |
mp-1147580
|
mp-1147580
|
Sr2CuSeO2
|
# generated using pymatgen
data_Sr2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95138800
_cell_length_b 3.95138800
_cell_length_c 6.98668500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuSeO2
_chemical_formula_sum 'Sr2 Cu1 Se1 O2'
_cell_volume 109.08637657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.24252500 1
Sr Sr1 1 0.00000000 0.00000000 0.75747500 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.00000000 1
O O5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95138800
_cell_length_b 3.95138800
_cell_length_c 6.98668500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuSeO2
_chemical_formula_sum 'Sr2 Cu1 Se1 O2'
_cell_volume 109.08637657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.24252500 1.0
Sr Sr1 1 0.00000000 0.00000000 0.75747500 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Se Se3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.00000000 1.0
O O5 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
1.6944457796249999
],
[
0,
0,
5.2922392203749995
],
[
1.9756939999999998,
1.975694,
2.419527333194631e-16
],
[
1.9756939999999998,
1.975694,
3.4933425000000002
],
[
-1.2097636665973155e-16,
1.975694,
1.2097636665973155e-16
],
[
1.975694,
0,
1.2097636665973155e-16
]
] |
[
[
3.951388,
0,
2.419527333194631e-16
],
[
-2.419527333194631e-16,
3.951388,
2.419527333194631e-16
],
[
0,
0,
6.986685
]
] |
[
38,
38,
29,
34,
8,
8
] |
[
1,
1,
1
] | -2.134012
| 0
| 0.049632
| 123
| 123
|
[
"Cu",
"O",
"Se",
"Sr"
] |
mp-1183708
|
mp-1183708
|
CrSnRh2
|
# generated using pymatgen
data_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46076333
_cell_length_b 4.46076333
_cell_length_c 4.46076333
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSnRh2
_chemical_formula_sum 'Cr1 Sn1 Rh2'
_cell_volume 62.76427955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 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_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30847200
_cell_length_b 6.30847200
_cell_length_c 6.30847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSnRh2
_chemical_formula_sum 'Cr4 Sn4 Rh8'
_cell_volume 251.05711817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 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
|
[
[
2.575422909366712,
1.8210990036363885,
4.460763329999999
],
[
0,
0,
0
],
[
3.863134364050067,
2.7316485054545834,
6.691144994999999
],
[
1.2877114546833555,
0.9105495018181945,
2.2303816649999995
]
] |
[
[
3.863134364050067,
0,
2.2303816649999995
],
[
1.287711454683355,
3.642198007272778,
2.2303816649999995
],
[
0,
0,
4.46076333
]
] |
[
24,
50,
45,
45
] |
[
1,
1,
1
] | -0.272316
| 0
| 0.017585
| 225
| 225
|
[
"Cr",
"Rh",
"Sn"
] |
mp-1087485
|
mp-1087485
|
YInPd
|
# generated using pymatgen
data_YInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81908144
_cell_length_b 7.81908144
_cell_length_c 3.77203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInPd
_chemical_formula_sum 'Y3 In3 Pd3'
_cell_volume 199.71807843
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.40902500 0.40902500 0.50000000 1
Y Y1 1 0.59097500 0.00000000 0.50000000 1
Y Y2 1 0.00000000 0.59097500 0.50000000 1
In In3 1 0.73941500 0.73941500 0.00000000 1
In In4 1 0.26058500 0.00000000 0.00000000 1
In In5 1 0.00000000 0.26058500 0.00000000 1
Pd Pd6 1 0.66666700 0.33333300 0.00000000 1
Pd Pd7 1 0.33333300 0.66666700 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81908144
_cell_length_b 7.81908144
_cell_length_c 3.77203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInPd
_chemical_formula_sum 'Y3 In3 Pd3'
_cell_volume 199.71806888
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.40902500 0.40902500 0.50000000 1.0
Y Y1 1 0.59097500 0.00000000 0.50000000 1.0
Y Y2 1 0.00000000 0.59097500 0.50000000 1.0
In In3 1 0.73941500 0.73941500 0.00000000 1.0
In In4 1 0.26058500 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.26058500 0.00000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.8860155000000016,
4.001801091388454,
-2.3104411580654194
],
[
1.8860155000000012,
2.7697223933417865,
1.5990996638627313
],
[
1.8860155,
3.990679517691629e-16,
4.620881654003999
],
[
6.75572941007035e-16,
1.7645574472684293,
6.800313625499424
],
[
1.9169513447616586e-15,
5.00696603746181,
2.890772637259486
],
[
3.317075585432833e-32,
6.911536633839243e-17,
2.0375353370424
],
[
3.772031000000001,
2.2571744949100805,
3.9095405332671023
],
[
3.772031000000002,
4.514348989820161,
-3.7346579236225016e-7
],
[
1.8860155,
0,
1.1548514226086475e-16
]
] |
[
[
3.772031,
0,
2.309702845217295e-16
],
[
2.592524285768694e-15,
6.77152348473024,
-3.9095412801986877
],
[
0,
0,
7.819081439999999
]
] |
[
39,
39,
39,
49,
49,
49,
46,
46,
46
] |
[
1,
1,
1
] | -0.822387
| 0
| 0
| 189
| 189
|
[
"In",
"Pd",
"Y"
] |
mp-1105686
|
mp-1105686
|
HoSiPd2
|
# generated using pymatgen
data_HoSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53923400
_cell_length_b 6.97998300
_cell_length_c 7.34132900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiPd2
_chemical_formula_sum 'Ho4 Si4 Pd8'
_cell_volume 283.84337632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.35551800 0.75000000 0.02782100 1
Ho Ho1 1 0.14448200 0.75000000 0.52782100 1
Ho Ho2 1 0.64448200 0.25000000 0.97217900 1
Ho Ho3 1 0.85551800 0.25000000 0.47217900 1
Si Si4 1 0.64515500 0.75000000 0.37744700 1
Si Si5 1 0.85484500 0.75000000 0.87744700 1
Si Si6 1 0.35484500 0.25000000 0.62255300 1
Si Si7 1 0.14515500 0.25000000 0.12255300 1
Pd Pd8 1 0.90587200 0.55085600 0.17731200 1
Pd Pd9 1 0.59412800 0.94914400 0.67731200 1
Pd Pd10 1 0.09412800 0.05085600 0.82268800 1
Pd Pd11 1 0.40587200 0.44914400 0.32268800 1
Pd Pd12 1 0.09412800 0.44914400 0.82268800 1
Pd Pd13 1 0.40587200 0.05085600 0.32268800 1
Pd Pd14 1 0.90587200 0.94914400 0.17731200 1
Pd Pd15 1 0.59412800 0.55085600 0.67731200 1
|
# generated using pymatgen
data_HoSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53923400
_cell_length_b 6.97998300
_cell_length_c 7.34132900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiPd2
_chemical_formula_sum 'Ho4 Si4 Pd8'
_cell_volume 283.84337632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.35551800 0.75000000 0.97217900 1.0
Ho Ho1 1 0.14448200 0.75000000 0.47217900 1.0
Ho Ho2 1 0.64448200 0.25000000 0.02782100 1.0
Ho Ho3 1 0.85551800 0.25000000 0.52782100 1.0
Si Si4 1 0.64515500 0.75000000 0.62255300 1.0
Si Si5 1 0.85484500 0.75000000 0.12255300 1.0
Si Si6 1 0.35484500 0.25000000 0.37744700 1.0
Si Si7 1 0.14515500 0.25000000 0.87744700 1.0
Pd Pd8 1 0.90587200 0.55085600 0.82268800 1.0
Pd Pd9 1 0.59412800 0.94914400 0.32268800 1.0
Pd Pd10 1 0.09412800 0.05085600 0.17731200 1.0
Pd Pd11 1 0.40587200 0.44914400 0.67731200 1.0
Pd Pd12 1 0.09412800 0.44914400 0.17731200 1.0
Pd Pd13 1 0.40587200 0.05085600 0.67731200 1.0
Pd Pd14 1 0.90587200 0.94914400 0.82268800 1.0
Pd Pd15 1 0.59412800 0.55085600 0.32268800 1.0
|
[
[
1.969297393212,
5.23498725,
0.20424311410900042
],
[
0.8003196067879997,
5.23498725,
3.8749076141090004
],
[
3.569936606788,
1.74499575,
7.1370858858910005
],
[
4.738914393212,
1.74499575,
3.4664213858910005
],
[
3.57366451127,
5.23498725,
2.7709626070630002
],
[
4.73518648873,
5.23498725,
6.441627107063001
],
[
1.9655694887300004,
1.74499575,
4.570366392937
],
[
0.80404751127,
1.74499575,
0.8997018929370001
],
[
5.017836982048,
3.844965515448,
1.3017057276480006
],
[
3.2910140179519995,
6.625008984552,
4.972370227648001
],
[
0.5213970179520001,
0.354974015448,
6.039623272352
],
[
2.2482199820480004,
3.135017484552,
2.3689587723520003
],
[
0.5213970179519999,
3.135017484552,
6.039623272352
],
[
2.2482199820480004,
0.354974015448,
2.368958772352
],
[
5.017836982048,
6.625008984552,
1.3017057276480006
],
[
3.2910140179519995,
3.844965515448,
4.972370227648001
]
] |
[
[
5.539234,
0,
3.391802593914095e-16
],
[
-4.2740069195264696e-16,
6.979983,
4.2740069195264696e-16
],
[
0,
0,
7.341329
]
] |
[
67,
67,
67,
67,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.98804
| 0
| 0
| 62
| 62
|
[
"Ho",
"Pd",
"Si"
] |
mp-28667
|
mp-28667
|
Ta(NiTe)2
|
# generated using pymatgen
data_Ta(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57647700
_cell_length_b 6.47133700
_cell_length_c 18.02380700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta(NiTe)2
_chemical_formula_sum 'Ta4 Ni8 Te8'
_cell_volume 417.15358612
_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 0.25000000 0.90578000 0.72484500 1
Ta Ta1 1 0.75000000 0.09422000 0.27515500 1
Ta Ta2 1 0.25000000 0.40578000 0.77515500 1
Ta Ta3 1 0.75000000 0.59422000 0.22484500 1
Ni Ni4 1 0.25000000 0.28871300 0.18556000 1
Ni Ni5 1 0.75000000 0.71128700 0.81444000 1
Ni Ni6 1 0.75000000 0.21128700 0.68556000 1
Ni Ni7 1 0.25000000 0.78871300 0.31444000 1
Ni Ni8 1 0.25000000 0.89787100 0.18680500 1
Ni Ni9 1 0.75000000 0.10212900 0.81319500 1
Ni Ni10 1 0.25000000 0.39787100 0.31319500 1
Ni Ni11 1 0.75000000 0.60212900 0.68680500 1
Te Te12 1 0.25000000 0.59434100 0.09782600 1
Te Te13 1 0.75000000 0.40565900 0.90217400 1
Te Te14 1 0.75000000 0.90565900 0.59782600 1
Te Te15 1 0.25000000 0.09434100 0.40217400 1
Te Te16 1 0.75000000 0.59159700 0.38835400 1
Te Te17 1 0.25000000 0.40840300 0.61164600 1
Te Te18 1 0.75000000 0.09159700 0.11164600 1
Te Te19 1 0.25000000 0.90840300 0.88835400 1
|
# generated using pymatgen
data_Ta(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57647700
_cell_length_b 6.47133700
_cell_length_c 18.02380700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta(NiTe)2
_chemical_formula_sum 'Ta4 Ni8 Te8'
_cell_volume 417.15358612
_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 0.25000000 0.40578000 0.22484500 1.0
Ta Ta1 1 0.75000000 0.59422000 0.77515500 1.0
Ta Ta2 1 0.25000000 0.90578000 0.27515500 1.0
Ta Ta3 1 0.75000000 0.09422000 0.72484500 1.0
Ni Ni4 1 0.25000000 0.78871300 0.68556000 1.0
Ni Ni5 1 0.75000000 0.21128700 0.31444000 1.0
Ni Ni6 1 0.75000000 0.71128700 0.18556000 1.0
Ni Ni7 1 0.25000000 0.28871300 0.81444000 1.0
Ni Ni8 1 0.25000000 0.39787100 0.68680500 1.0
Ni Ni9 1 0.75000000 0.60212900 0.31319500 1.0
Ni Ni10 1 0.25000000 0.89787100 0.81319500 1.0
Ni Ni11 1 0.75000000 0.10212900 0.18680500 1.0
Te Te12 1 0.25000000 0.09434100 0.59782600 1.0
Te Te13 1 0.75000000 0.90565900 0.40217400 1.0
Te Te14 1 0.75000000 0.40565900 0.09782600 1.0
Te Te15 1 0.25000000 0.59434100 0.90217400 1.0
Te Te16 1 0.75000000 0.09159700 0.88835400 1.0
Te Te17 1 0.25000000 0.90840300 0.11164600 1.0
Te Te18 1 0.75000000 0.59159700 0.61164600 1.0
Te Te19 1 0.25000000 0.40840300 0.38835400 1.0
|
[
[
0.8941192499999997,
5.861607627860001,
13.064466384915
],
[
2.68235775,
0.60972937214,
4.959340615085
],
[
0.8941192499999999,
2.6259391278599997,
13.971244115085002
],
[
2.6823577499999995,
3.84539787214,
4.052562884915001
],
[
0.8941192499999999,
1.868359119281,
3.3444976269200004
],
[
2.6823577499999995,
4.602977880719,
14.679309373080002
],
[
2.68235775,
1.367309380719,
12.35640112692
],
[
0.8941192499999997,
5.104027619281,
5.667405873080001
],
[
0.8941192499999997,
5.810425823527,
3.366937266635001
],
[
2.68235775,
0.660911176473,
14.656869733365001
],
[
0.8941192499999999,
2.574757323527,
5.644966233365
],
[
2.6823577499999995,
3.8965796764730003,
12.378840766635001
],
[
0.8941192499999998,
3.8461809039170003,
1.7631969435820003
],
[
2.68235775,
2.625156096083,
16.260610056418003
],
[
2.6823577499999995,
5.860824596083,
10.775100443582001
],
[
0.89411925,
0.610512403917,
7.248706556418
],
[
2.6823577499999995,
3.8284235551890005,
6.999617543678
],
[
0.8941192499999999,
2.642913444811,
11.024189456322002
],
[
2.68235775,
0.592755055189,
2.012285956322
],
[
0.8941192499999997,
5.878581944811,
16.011521043678
]
] |
[
[
3.576477,
0,
2.1899605551370642e-16
],
[
-3.9625510716269175e-16,
6.471337,
3.9625510716269175e-16
],
[
0,
0,
18.023807
]
] |
[
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.538079
| 0
| 0.00362
| 62
| 62
|
[
"Ni",
"Ta",
"Te"
] |
mp-815
|
mp-815
|
GaNi3
|
# generated using pymatgen
data_GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57437600
_cell_length_b 3.57437600
_cell_length_c 3.57437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi3
_chemical_formula_sum 'Ga1 Ni3'
_cell_volume 45.66681322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.00000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57437600
_cell_length_b 3.57437600
_cell_length_c 3.57437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi3
_chemical_formula_sum 'Ga1 Ni3'
_cell_volume 45.66681322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.787188,
0,
1.787188
],
[
-1.0943370318372799e-16,
1.787188,
1.787188
],
[
1.787188,
1.787188,
2.1886740636745598e-16
]
] |
[
[
3.574376,
0,
2.1886740636745598e-16
],
[
-2.1886740636745598e-16,
3.574376,
2.1886740636745598e-16
],
[
0,
0,
3.574376
]
] |
[
31,
28,
28,
28
] |
[
1,
1,
1
] | -0.290206
| 0
| 0
| 221
| 221
|
[
"Ga",
"Ni"
] |
mp-18793
|
mp-18793
|
LiCrO2
|
# generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16527205
_cell_length_b 5.12680601
_cell_length_c 5.88882446
_cell_angle_alpha 90.00033279
_cell_angle_beta 89.99939032
_cell_angle_gamma 109.18494685
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrO2
_chemical_formula_sum 'Li4 Cr4 O8'
_cell_volume 147.28330540
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.74986700 1
Li Li1 1 0.00000000 0.49999900 0.24988300 1
Li Li2 1 0.00000000 0.00000100 0.50013300 1
Li Li3 1 0.00000000 0.00000100 0.00011700 1
Cr Cr4 1 0.49999900 0.99999900 0.75192400 1
Cr Cr5 1 0.50000200 0.50000100 0.49807400 1
Cr Cr6 1 0.49999800 0.99999900 0.25189100 1
Cr Cr7 1 0.50000100 0.50000000 0.99810800 1
O O8 1 0.72690300 0.74279100 0.74870300 1
O O9 1 0.72691600 0.74279900 0.24869800 1
O O10 1 0.72690100 0.24279000 0.50129500 1
O O11 1 0.72691400 0.24279700 0.00129900 1
O O12 1 0.27309900 0.25721100 0.74870500 1
O O13 1 0.27308500 0.25720200 0.24870100 1
O O14 1 0.27309700 0.75720900 0.50129800 1
O O15 1 0.27308400 0.75720100 0.00130200 1
|
# generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95024383
_cell_length_b 2.95024383
_cell_length_c 14.63526186
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrO2
_chemical_formula_sum 'Li3 Cr3 O6'
_cell_volume 110.31814519
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.66666667 1.0
Li Li1 1 1.00000000 1.00000000 0.00000000 1.0
Li Li2 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr3 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr4 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.33333333 0.66666667 0.90896900 1.0
O O7 1 0.00000000 0.00000000 0.75769767 1.0
O O8 1 0.00000000 0.00000000 0.24230233 1.0
O O9 1 0.66666667 0.33333333 0.09103100 1.0
O O10 1 0.66666667 0.33333333 0.57563567 1.0
O O11 1 0.33333333 0.66666667 0.42436433 1.0
|
[
[
2.5634030049567604,
1.180641866185693e-17,
4.415850020312348
],
[
2.56340813176277,
1.917513448385949e-16,
1.4715320115334858
],
[
5.126800883107511,
2.5793063310818268e-22,
2.9452252215544577
],
[
5.126800883107511,
2.5793063310818268e-22,
0.0007187703630972351
],
[
0.8487054631522476,
2.439198617568827,
4.427975924867925
],
[
3.4121033067091897,
2.4392132527898025,
2.9331127247677866
],
[
0.8487037657481801,
2.439193739161835,
1.4833693636057812
],
[
3.4121067361111326,
2.439208374382811,
5.877725174774242
],
[
2.5525087558822417,
3.546128677670621,
4.409028151788842
],
[
2.552489807687041,
3.5461920969615166,
1.4645864781428408
],
[
5.115913492836877,
3.5461189208566366,
2.952100758674541
],
[
5.115899671447685,
3.546182340147532,
0.00771208447845756
],
[
4.271694462728003,
1.332288071095,
4.409029446456404
],
[
4.271716840325148,
1.332219773397113,
1.4645936606570797
],
[
1.708298316575128,
1.3322783142810162,
2.952078164265286
],
[
1.708317264770329,
1.332214894990121,
0.00768948908682657
]
] |
[
[
5.126806009913521,
0,
0.00002977793105516616
],
[
1.6974040675006088,
4.878406991951637,
0.00005496326413962946
],
[
0,
0,
5.88882446
]
] |
[
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.408622
| 3.1879
| 0
| 166
| 166
|
[
"Li",
"Cr",
"O"
] |
mp-1520937
|
mp-1520937
|
SrEuYSbO6
|
# generated using pymatgen
data_SrEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93186827
_cell_length_b 5.93186827
_cell_length_c 5.93186827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuYSbO6
_chemical_formula_sum 'Sr1 Eu1 Y1 Sb1 O6'
_cell_volume 147.59087129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 -0.00000000 0.00000000 0.00000000 1
O O4 1 0.76273695 0.23726305 0.23726305 1
O O5 1 0.23726305 0.76273695 0.76273695 1
O O6 1 0.76273695 0.23726305 0.76273695 1
O O7 1 0.23726305 0.76273695 0.23726305 1
O O8 1 0.76273695 0.76273695 0.23726305 1
O O9 1 0.23726305 0.23726305 0.76273695 1
|
# generated using pymatgen
data_SrEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38892856
_cell_length_b 8.38892856
_cell_length_c 8.38892856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuYSbO6
_chemical_formula_sum 'Sr4 Eu4 Y4 Sb4 O24'
_cell_volume 590.36348466
_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 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Y Y8 1 0.00000000 0.00000000 0.50000000 1.0
Y Y9 1 0.00000000 0.50000000 0.00000000 1.0
Y Y10 1 0.50000000 0.00000000 0.00000000 1.0
Y Y11 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23726305 1.0
O O17 1 0.00000000 0.00000000 0.76273695 1.0
O O18 1 0.00000000 0.73726305 0.50000000 1.0
O O19 1 0.00000000 0.26273695 0.50000000 1.0
O O20 1 0.76273695 0.00000000 0.00000000 1.0
O O21 1 0.73726305 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73726305 1.0
O O23 1 0.00000000 0.50000000 0.26273695 1.0
O O24 1 0.00000000 0.23726305 0.00000000 1.0
O O25 1 0.00000000 0.76273695 0.00000000 1.0
O O26 1 0.76273695 0.50000000 0.50000000 1.0
O O27 1 0.73726305 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73726305 1.0
O O29 1 0.50000000 0.00000000 0.26273695 1.0
O O30 1 0.50000000 0.73726305 0.00000000 1.0
O O31 1 0.50000000 0.26273695 0.00000000 1.0
O O32 1 0.26273695 0.00000000 0.50000000 1.0
O O33 1 0.23726305 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23726305 1.0
O O35 1 0.50000000 0.50000000 0.76273695 1.0
O O36 1 0.50000000 0.23726305 0.50000000 1.0
O O37 1 0.50000000 0.76273695 0.50000000 1.0
O O38 1 0.26273695 0.50000000 0.00000000 1.0
O O39 1 0.23726305 0.50000000 0.50000000 1.0
|
[
[
1.7123828712409501,
1.2108375402421674,
2.9659341350000012
],
[
5.137148613722849,
3.6325126207264993,
8.897802405
],
[
3.4247657424819,
2.4216750804843334,
5.931868270000001
],
[
0,
0,
0
],
[
2.52495323683772,
3.69420212955925,
4.373347292938425
],
[
4.324578248126079,
1.1491480314094171,
7.490389247061577
],
[
4.324578248126079,
1.1491480314094182,
4.373347292938425
],
[
2.5249532368377197,
3.694202129559249,
7.490389247061577
],
[
5.224390753770259,
3.6942021295592506,
5.931868270000002
],
[
1.62514073119354,
1.1491480314094171,
5.931868270000001
]
] |
[
[
5.137148613722849,
0,
2.9659341350000004
],
[
1.71238287124095,
4.843350160968665,
2.9659341350000004
],
[
0,
0,
5.93186827
]
] |
[
38,
63,
39,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.012793
| 0.3462
| 0.066137
| 216
| 216
|
[
"Eu",
"O",
"Sb",
"Sr",
"Y"
] |
mp-1070124
|
mp-1070124
|
LaSi3Rh
|
# generated using pymatgen
data_LaSi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80764916
_cell_length_b 5.80764916
_cell_length_c 5.80764916
_cell_angle_alpha 136.76401157
_cell_angle_beta 136.76401157
_cell_angle_gamma 62.80134704
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi3Rh
_chemical_formula_sum 'La1 Si3 Rh1'
_cell_volume 90.77486276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99947700 0.99947700 0.00000000 1
Si Si1 1 0.41307600 0.41307600 0.00000000 1
Si Si2 1 0.26148100 0.76148100 0.50000000 1
Si Si3 1 0.76148100 0.26148100 0.50000000 1
Rh Rh4 1 0.65448500 0.65448500 0.00000000 1
|
# generated using pymatgen
data_LaSi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27926800
_cell_length_b 4.27926800
_cell_length_c 9.91417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi3Rh
_chemical_formula_sum 'La2 Si6 Rh2'
_cell_volume 181.54972567
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49947700 1.0
La La1 1 0.00000000 0.00000000 0.99947700 1.0
Si Si2 1 0.00000000 0.00000000 0.41307600 1.0
Si Si3 1 0.00000000 0.50000000 0.26148100 1.0
Si Si4 1 0.50000000 0.00000000 0.26148100 1.0
Si Si5 1 0.50000000 0.50000000 0.91307600 1.0
Si Si6 1 0.50000000 0.00000000 0.76148100 1.0
Si Si7 1 0.00000000 0.50000000 0.76148100 1.0
Rh Rh8 1 0.50000000 0.50000000 0.15448500 1.0
Rh Rh9 1 0.00000000 0.00000000 0.65448500 1.0
|
[
[
3.351739605610088,
3.926847314391958,
2.6501172244667397
],
[
1.3852476738604218,
1.6229351763369968,
3.4955284684189665
],
[
0.5644876552133151,
2.991784323011439,
1.4244259030980355
],
[
2.8660087448380187,
1.0273332579084098,
1.42442590309415
],
[
2.1948111820259184,
2.571407510687911,
-0.269271356270935
]
] |
[
[
3.9782678309754744,
0,
-1.5765531045335046
],
[
-0.6247743482739331,
3.928902130206057,
-1.5765531045257328
],
[
0,
0,
5.80764916
]
] |
[
57,
14,
14,
14,
45
] |
[
1,
1,
1
] | -0.838476
| 0
| 0
| 107
| 107
|
[
"La",
"Rh",
"Si"
] |
mp-1305204
|
mp-1305204
|
Mn2PO5
|
# generated using pymatgen
data_Mn2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60179379
_cell_length_b 7.60136580
_cell_length_c 5.60258527
_cell_angle_alpha 64.47570075
_cell_angle_beta 93.70102689
_cell_angle_gamma 115.55167689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2PO5
_chemical_formula_sum 'Mn4 P2 O10'
_cell_volume 192.05860329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50024300 0.99961200 0.50040800 1
Mn Mn1 1 0.99994600 0.99994300 0.49974500 1
Mn Mn2 1 0.50034300 0.50001100 0.99985300 1
Mn Mn3 1 0.49946000 0.49971600 0.50000500 1
P P4 1 0.11864600 0.75039900 0.11843700 1
P P5 1 0.88120900 0.24966200 0.88166100 1
O O6 1 0.35034800 0.25018600 0.35002900 1
O O7 1 0.65011800 0.74979800 0.64966700 1
O O8 1 0.81640800 0.10044700 0.19222800 1
O O9 1 0.28599600 0.62411400 0.18036200 1
O O10 1 0.80811000 0.60073400 0.18318200 1
O O11 1 0.18012600 0.87735200 0.28504600 1
O O12 1 0.81999300 0.12284700 0.71495200 1
O O13 1 0.71376500 0.37592300 0.81960500 1
O O14 1 0.19171200 0.39955500 0.81691800 1
O O15 1 0.18357800 0.89970000 0.80790300 1
|
# generated using pymatgen
data_Mn2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17439967
_cell_length_b 7.66272150
_cell_length_c 7.15315436
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.98644755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2PO5
_chemical_formula_sum 'Mn8 P4 O20'
_cell_volume 384.11724779
_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 0.75000000 0.75000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.50000000 1.0
P P8 1 0.50000000 0.63116400 0.25000000 1.0
P P9 1 0.00000000 0.86883600 0.75000000 1.0
P P10 1 0.00000000 0.13116400 0.25000000 1.0
P P11 1 0.50000000 0.36883600 0.75000000 1.0
O O12 1 0.50000000 0.89951700 0.75000000 1.0
O O13 1 0.00000000 0.60048300 0.25000000 1.0
O O14 1 0.96193750 0.74538750 0.89995200 1.0
O O15 1 0.67899750 0.51652650 0.37628500 1.0
O O16 1 0.46193750 0.75461250 0.39995200 1.0
O O17 1 0.82100250 0.01652650 0.12371500 1.0
O O18 1 0.67899750 0.48347350 0.87628500 1.0
O O19 1 0.82100250 0.98347350 0.62371500 1.0
O O20 1 0.03806250 0.74538750 0.60004800 1.0
O O21 1 0.53806250 0.75461250 0.10004800 1.0
O O22 1 0.00000000 0.39951700 0.75000000 1.0
O O23 1 0.50000000 0.10048300 0.25000000 1.0
O O24 1 0.46193750 0.24538750 0.89995200 1.0
O O25 1 0.17899750 0.01652650 0.37628500 1.0
O O26 1 0.96193750 0.25461250 0.39995200 1.0
O O27 1 0.32100250 0.51652650 0.12371500 1.0
O O28 1 0.17899750 0.98347350 0.87628500 1.0
O O29 1 0.32100250 0.48347350 0.62371500 1.0
O O30 1 0.53806250 0.24538750 0.60004800 1.0
O O31 1 0.03806250 0.25461250 0.10004800 1.0
|
[
[
2.3681154698334637,
2.585429008591477,
9.255898295939824
],
[
-0.2314273755184255,
2.587145802124923,
8.206388353315804
],
[
-0.22963770583362936,
2.5862356947096026,
4.630618668041634
],
[
5.19079876884125,
0.001442727095877456,
5.677107873442413
],
[
1.8513569774629937,
0.6782575512678358,
6.418189640982034
],
[
2.877306777924683,
4.491985109196804,
4.943102687102157
],
[
0.3351274116179012,
2.0673141649660858,
2.842140878081148
],
[
4.396887032541226,
3.1054054355663876,
8.521055939243588
],
[
3.3902469551488013,
3.6576234519420097,
3.713425952502188
],
[
3.3462126180975034,
1.0110672856431062,
6.267764285034644
],
[
0.9767896354150432,
1.1173843791601272,
5.188217290742277
],
[
1.1846080597592088,
4.331294268679223,
8.676374075208336
],
[
3.5447274987121955,
0.8387518913207451,
2.6860902784435314
],
[
1.3820159767237787,
4.1599768898748,
5.093535614735778
],
[
3.7506253382483457,
4.051668936386763,
6.173672830629423
],
[
1.338705500878206,
1.5120038518043162,
7.6483255510860255
]
] |
[
[
5.192257051277425,
0,
2.102512872527166
],
[
-0.46259724389896584,
5.171064859777344,
2.1059567216668933
],
[
0,
0,
7.153154356244885
]
] |
[
25,
25,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.385197
| 0.4336
| 0.028625
| 15
| 15
|
[
"Mn",
"O",
"P"
] |
mp-15868
|
mp-15868
|
Co4SnSb12
|
# generated using pymatgen
data_Co4SnSb12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96543320
_cell_length_b 7.96543320
_cell_length_c 7.96543320
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4SnSb12
_chemical_formula_sum 'Co4 Sn1 Sb12'
_cell_volume 389.05079603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.84030200 0.17183000 0.33152700 1
Sb Sb6 1 0.66847300 0.15969800 0.82817000 1
Sb Sb7 1 0.50877500 0.66847300 0.84030200 1
Sb Sb8 1 0.66847300 0.84030200 0.50877500 1
Sb Sb9 1 0.49122500 0.33152700 0.15969800 1
Sb Sb10 1 0.33152700 0.84030200 0.17183000 1
Sb Sb11 1 0.17183000 0.33152700 0.84030200 1
Sb Sb12 1 0.82817000 0.66847300 0.15969800 1
Sb Sb13 1 0.33152700 0.15969800 0.49122500 1
Sb Sb14 1 0.84030200 0.50877500 0.66847300 1
Sb Sb15 1 0.15969800 0.49122500 0.33152700 1
Sb Sb16 1 0.15969800 0.82817000 0.66847300 1
|
# generated using pymatgen
data_Co4SnSb12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19769000
_cell_length_b 9.19769000
_cell_length_c 9.19769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4SnSb12
_chemical_formula_sum 'Co8 Sn2 Sb24'
_cell_volume 778.10159333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.25000000 0.25000000 0.75000000 1.0
Co Co1 1 0.25000000 0.75000000 0.25000000 1.0
Co Co2 1 0.75000000 0.25000000 0.25000000 1.0
Co Co3 1 0.25000000 0.25000000 0.25000000 1.0
Co Co4 1 0.75000000 0.75000000 0.25000000 1.0
Co Co5 1 0.75000000 0.25000000 0.75000000 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.34030250 0.83152750 1.0
Sb Sb11 1 0.66847250 0.00000000 0.15969750 1.0
Sb Sb12 1 0.34030250 0.16847250 0.50000000 1.0
Sb Sb13 1 0.16847250 0.50000000 0.34030250 1.0
Sb Sb14 1 0.15969750 0.33152750 0.00000000 1.0
Sb Sb15 1 0.83152750 0.50000000 0.34030250 1.0
Sb Sb16 1 0.34030250 0.83152750 0.50000000 1.0
Sb Sb17 1 0.15969750 0.66847250 0.00000000 1.0
Sb Sb18 1 0.33152750 0.00000000 0.15969750 1.0
Sb Sb19 1 0.50000000 0.34030250 0.16847250 1.0
Sb Sb20 1 0.00000000 0.15969750 0.33152750 1.0
Sb Sb21 1 0.00000000 0.15969750 0.66847250 1.0
Sb Sb22 1 0.00000000 0.84030250 0.33152750 1.0
Sb Sb23 1 0.16847250 0.50000000 0.65969750 1.0
Sb Sb24 1 0.84030250 0.66847250 0.00000000 1.0
Sb Sb25 1 0.66847250 0.00000000 0.84030250 1.0
Sb Sb26 1 0.65969750 0.83152750 0.50000000 1.0
Sb Sb27 1 0.33152750 0.00000000 0.84030250 1.0
Sb Sb28 1 0.84030250 0.33152750 0.00000000 1.0
Sb Sb29 1 0.65969750 0.16847250 0.50000000 1.0
Sb Sb30 1 0.83152750 0.50000000 0.65969750 1.0
Sb Sb31 1 0.00000000 0.84030250 0.66847250 1.0
Sb Sb32 1 0.50000000 0.65969750 0.83152750 1.0
Sb Sb33 1 0.50000000 0.65969750 0.16847250 1.0
|
[
[
3.754941221267334,
6.503748973227973,
-1.3275722005886057
],
[
1.877470610633667,
3.2518744866139864,
1.3275721997056973
],
[
-1.8774706106336672,
3.2518744866139864,
-1.3275721997056975
],
[
3.7549412212673343,
3.7660816201119857e-16,
-1.327572200588604
],
[
0,
0,
0
],
[
1.8648652729538722,
5.465119773450385,
0.04659512878327361
],
[
0.045554946896415344,
2.1561748895963238,
5.356889239357259
],
[
-1.9104202198502889,
5.386216290907184,
2.701742184519467
],
[
2.4441776045709966,
2.1561683858473506,
-0.9124616145983359
],
[
5.665361441117623,
1.1175326823207898,
-0.046597785108072026
],
[
3.7093862743709187,
4.34757408363165,
-2.7017448399458632
],
[
-0.6452077951091455,
3.194804089373912,
0.912469579749539
],
[
4.400149016376478,
3.308944883854062,
1.7426748196618556
],
[
1.3107636166963366,
4.347580587380623,
3.567606014009732
],
[
-0.6655558215871923,
5.465113269701413,
-1.742682785680471
],
[
4.420497042854527,
1.0386357035265614,
4.397827185091866
],
[
1.8900759483134624,
1.038629199777588,
2.608549270628122
]
] |
[
[
7.509882442534669,
0,
-2.6551444011772087
],
[
-3.7549412212673348,
6.503748973227973,
-2.655144399411396
],
[
0,
0,
7.9654332
]
] |
[
27,
27,
27,
27,
50,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.254114
| 0
| 0.058108
| 204
| 204
|
[
"Co",
"Sb",
"Sn"
] |
mp-1887
|
mp-1887
|
MoP2
|
# generated using pymatgen
data_MoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84205085
_cell_length_b 5.84205085
_cell_length_c 5.01065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.63175474
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP2
_chemical_formula_sum 'Mo2 P4'
_cell_volume 89.01776700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09373500 0.90626500 0.50160900 1
Mo Mo1 1 0.90626500 0.09373500 0.00160900 1
P P2 1 0.43045700 0.56954300 0.61950600 1
P P3 1 0.56954300 0.43045700 0.11950600 1
P P4 1 0.70185100 0.29814900 0.80388500 1
P P5 1 0.29814900 0.70185100 0.30388500 1
|
# generated using pymatgen
data_MoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15860600
_cell_length_b 11.24906399
_cell_length_c 5.01065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP2
_chemical_formula_sum 'Mo4 P8'
_cell_volume 178.03553371
_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 0.00000000 0.90626500 0.50160900 1.0
Mo Mo1 1 0.50000000 0.59373500 0.00160900 1.0
Mo Mo2 1 0.50000000 0.40626500 0.50160900 1.0
Mo Mo3 1 0.00000000 0.09373500 0.00160900 1.0
P P4 1 0.00000000 0.56954300 0.61950600 1.0
P P5 1 0.50000000 0.93045700 0.11950600 1.0
P P6 1 0.50000000 0.79814900 0.80388500 1.0
P P7 1 0.00000000 0.70185100 0.30388500 1.0
P P8 1 0.50000000 0.06954300 0.61950600 1.0
P P9 1 0.00000000 0.43045700 0.11950600 1.0
P P10 1 0.00000000 0.29814900 0.80388500 1.0
P P11 1 0.50000000 0.20185100 0.30388500 1.0
|
[
[
0.28504819691612837,
2.513391650331,
1.015171063008982
],
[
2.7559524636282564,
0.008062150330999999,
3.9730022616214233
],
[
1.3090200213359546,
3.104133314454,
4.66194580753888
],
[
1.7319806392084305,
0.5988038144540001,
0.32622751709152453
],
[
2.134329354603737,
4.027993610215,
1.7591528171885242
],
[
0.906671305940648,
1.522664110215,
3.2290205074418807
]
] |
[
[
3.0410006605443844,
0,
-0.8538775253695955
],
[
8.057754227706086e-16,
5.010659,
3.0681437529844393e-16
],
[
0,
0,
5.842050850000001
]
] |
[
42,
42,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.515477
| 0
| 0
| 36
| 36
|
[
"Mo",
"P"
] |
mp-1222917
|
mp-1222917
|
LaGd3(ClO)4
|
# generated using pymatgen
data_LaGd3(ClO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98511409
_cell_length_b 7.98511409
_cell_length_c 3.98599600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.12546757
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGd3(ClO)4
_chemical_formula_sum 'La1 Gd3 Cl4 O4'
_cell_volume 219.82611036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15963600 0.84036400 0.00000000 1
Gd Gd1 1 0.66824200 0.33175800 0.00000000 1
Gd Gd2 1 0.58385200 0.91566000 0.50000000 1
Gd Gd3 1 0.08434000 0.41614800 0.50000000 1
Cl Cl4 1 0.93402100 0.06597900 0.00000000 1
Cl Cl5 1 0.43317900 0.56682100 0.00000000 1
Cl Cl6 1 0.80752300 0.67731800 0.50000000 1
Cl Cl7 1 0.32268200 0.19247700 0.50000000 1
O O8 1 0.25187200 0.74812800 0.50000000 1
O O9 1 0.75128600 0.24871400 0.50000000 1
O O10 1 0.99765800 0.49429100 0.00000000 1
O O11 1 0.50570900 0.00234200 0.00000000 1
|
# generated using pymatgen
data_LaGd3(ClO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96996600
_cell_length_b 13.83935801
_cell_length_c 3.98599600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGd3(ClO)4
_chemical_formula_sum 'La2 Gd6 Cl8 O8'
_cell_volume 439.65222111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34036400 0.00000000 1.0
La La1 1 0.00000000 0.84036400 0.00000000 1.0
Gd Gd2 1 0.00000000 0.33175800 0.00000000 1.0
Gd Gd3 1 0.25024400 0.16590400 0.50000000 1.0
Gd Gd4 1 0.74975600 0.16590400 0.50000000 1.0
Gd Gd5 1 0.50000000 0.83175800 0.00000000 1.0
Gd Gd6 1 0.75024400 0.66590400 0.50000000 1.0
Gd Gd7 1 0.24975600 0.66590400 0.50000000 1.0
Cl Cl8 1 0.00000000 0.06597900 0.00000000 1.0
Cl Cl9 1 0.50000000 0.06682100 0.00000000 1.0
Cl Cl10 1 0.75757950 0.43489750 0.50000000 1.0
Cl Cl11 1 0.24242050 0.43489750 0.50000000 1.0
Cl Cl12 1 0.50000000 0.56597900 0.00000000 1.0
Cl Cl13 1 0.00000000 0.56682100 0.00000000 1.0
Cl Cl14 1 0.25757950 0.93489750 0.50000000 1.0
Cl Cl15 1 0.74242050 0.93489750 0.50000000 1.0
O O16 1 0.50000000 0.24812800 0.50000000 1.0
O O17 1 0.00000000 0.24871400 0.50000000 1.0
O O18 1 0.75402550 0.24831650 0.00000000 1.0
O O19 1 0.24597450 0.24831650 0.00000000 1.0
O O20 1 0.00000000 0.74812800 0.50000000 1.0
O O21 1 0.50000000 0.74871400 0.50000000 1.0
O O22 1 0.25402550 0.74831650 0.00000000 1.0
O O23 1 0.74597450 0.74831650 0.00000000 1.0
|
[
[
3.9859960000000023,
5.804017740917842,
2.093207367562846
],
[
3.985996000000001,
2.2913039084151894,
3.978708952451718
],
[
1.9929980000000012,
2.874147839326147,
0.9943279733281352
],
[
1.9929980000000025,
6.324053487118477,
-0.9924427075429052
],
[
3.985996,
0.455687400374147,
0.7912732714020829
],
[
3.9859960000000014,
3.9147787624467405,
-1.1873404503661862
],
[
1.9929980000000005,
1.3293524267087171,
6.179849800218059
],
[
1.9929980000000018,
4.677932048782422,
4.251431896976103
],
[
1.992998000000002,
5.16698500230541,
0.9870390191331578
],
[
1.9929980000000007,
1.717756196617942,
2.9827784662316397
],
[
3.985996,
0.016175144995775607,
3.9563560404273486
],
[
3.9859960000000014,
3.4138465393282225,
1.9996666121777236
]
] |
[
[
3.985996,
0,
2.440718621407077e-16
],
[
2.6442209150909316e-15,
6.906552090424914,
-3.9774233269091424
],
[
0,
0,
7.98511409
]
] |
[
57,
64,
64,
64,
17,
17,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.504507
| 3.0777
| 0.005369
| 38
| 38
|
[
"Cl",
"Gd",
"La",
"O"
] |
mp-753347
|
mp-753347
|
Li2MnNiO4
|
# generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82086248
_cell_length_b 5.87966080
_cell_length_c 5.87964658
_cell_angle_alpha 90.19218154
_cell_angle_beta 60.34209851
_cell_angle_gamma 60.34171519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnNiO4
_chemical_formula_sum 'Li4 Mn2 Ni2 O8'
_cell_volume 143.51547376
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999800 1
Li Li1 1 0.50000000 0.50000100 0.99999800 1
Li Li2 1 0.50000000 0.50000100 0.49999800 1
Li Li3 1 0.00000000 0.50000100 0.49999800 1
Mn Mn4 1 0.49997800 0.00000900 0.00004500 1
Mn Mn5 1 0.00002200 0.99998000 0.99998100 1
Ni Ni6 1 0.49999800 0.00000100 0.49999900 1
Ni Ni7 1 0.00000000 0.50000100 0.99999700 1
O O8 1 0.00501800 0.23154200 0.76830500 1
O O9 1 0.49497300 0.23170100 0.76846000 1
O O10 1 0.50502400 0.76830200 0.23153500 1
O O11 1 0.99498400 0.76845800 0.23169200 1
O O12 1 0.02624200 0.22323500 0.22436100 1
O O13 1 0.47375500 0.77563600 0.77676800 1
O O14 1 0.52624400 0.22436500 0.22323000 1
O O15 1 0.97376100 0.77676400 0.77563400 1
|
# generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82086248
_cell_length_b 5.92035205
_cell_length_c 8.32901952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnNiO4
_chemical_formula_sum 'Li8 Mn4 Ni4 O16'
_cell_volume 287.03096546
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.75000000 0.25000000 0.75000000 1.0
Li Li3 1 0.25000000 0.25000000 0.75000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn10 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn11 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni12 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni14 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.25494650 0.25000000 0.01836350 1.0
O O17 1 0.74505350 0.25000000 0.01836350 1.0
O O18 1 0.75494650 0.25000000 0.48163650 1.0
O O19 1 0.24505350 0.25000000 0.48163650 1.0
O O20 1 0.00000000 0.97378550 0.75054500 1.0
O O21 1 0.00000000 0.52621450 0.75054500 1.0
O O22 1 0.50000000 0.97378550 0.74945500 1.0
O O23 1 0.50000000 0.52621450 0.74945500 1.0
O O24 1 0.75494650 0.75000000 0.51836350 1.0
O O25 1 0.24505350 0.75000000 0.51836350 1.0
O O26 1 0.25494650 0.75000000 0.98163650 1.0
O O27 1 0.74505350 0.75000000 0.98163650 1.0
O O28 1 0.50000000 0.47378550 0.25054500 1.0
O O29 1 0.50000000 0.02621450 0.25054500 1.0
O O30 1 0.00000000 0.47378550 0.24945500 1.0
O O31 1 0.00000000 0.02621450 0.24945500 1.0
|
[
[
0,
0,
2.9398350492931606
],
[
0.849531916282714,
2.4127474515259126,
-1.4499894460929135
],
[
0.849531916282714,
2.4127474515259126,
1.4898338439070873
],
[
-1.6796192161602028,
2.4127474515259126,
2.929974306511568
],
[
-0.8301750678112608,
4.825461124519947,
4.419583551967265
],
[
0.0000440977468108423,
0.00009651009108185093,
0.00004795267416521939
],
[
-0.8301007757271694,
4.825499728556379,
1.4799729623192397
],
[
-1.6796192161602028,
2.4127474515259126,
-0.009843103841852214
],
[
-2.5560562493364976,
3.708197578604557,
1.33267630100716
],
[
-0.07718164316538027,
3.7074303233804615,
-0.07943994920102036
],
[
1.7762336600691635,
1.11805975416681,
3.0591221772260746
],
[
4.255123480016153,
1.117306975456377,
1.646979707155533
],
[
-2.4766040915343455,
3.748283044935141,
4.469579871253819
],
[
1.6427023104844942,
1.0826695037673273,
-0.05644702461231102
],
[
0.05635310453351765,
3.742830224789052,
3.0361058136927244
],
[
4.175673021271114,
1.0772263346303466,
-1.4899150038004159
]
] |
[
[
5.058302264885834,
0,
-2.8802809252089623
],
[
-3.3592451508107075,
4.825504554060934,
-0.019721525006234114
],
[
0,
0,
5.87964658
]
] |
[
3,
3,
3,
3,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.908763
| 0.2557
| 0.030842
| 74
| 74
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-571465
|
mp-571465
|
PbIBr
|
# generated using pymatgen
data_PbIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51838900
_cell_length_b 8.95723100
_cell_length_c 10.87950200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbIBr
_chemical_formula_sum 'Pb4 I4 Br4'
_cell_volume 440.31796856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.75000000 0.64913700 0.34586800 1
Pb Pb1 1 0.25000000 0.35086300 0.65413200 1
Pb Pb2 1 0.25000000 0.85086300 0.84586800 1
Pb Pb3 1 0.75000000 0.14913700 0.15413200 1
I I4 1 0.25000000 0.49857600 0.17616200 1
I I5 1 0.75000000 0.00142400 0.67616200 1
I I6 1 0.75000000 0.50142400 0.82383800 1
I I7 1 0.25000000 0.99857600 0.32383800 1
Br Br8 1 0.75000000 0.84312700 0.04950500 1
Br Br9 1 0.25000000 0.15687300 0.95049500 1
Br Br10 1 0.75000000 0.34312700 0.45049500 1
Br Br11 1 0.25000000 0.65687300 0.54950500 1
|
# generated using pymatgen
data_PbIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51838900
_cell_length_b 8.95723100
_cell_length_c 10.87950200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbIBr
_chemical_formula_sum 'Pb4 I4 Br4'
_cell_volume 440.31796856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.75000000 0.14913700 0.84586800 1.0
Pb Pb1 1 0.25000000 0.85086300 0.15413200 1.0
Pb Pb2 1 0.25000000 0.35086300 0.34586800 1.0
Pb Pb3 1 0.75000000 0.64913700 0.65413200 1.0
I I4 1 0.25000000 0.99857600 0.67616200 1.0
I I5 1 0.75000000 0.50142400 0.17616200 1.0
I I6 1 0.75000000 0.00142400 0.32383800 1.0
I I7 1 0.25000000 0.49857600 0.82383800 1.0
Br Br8 1 0.75000000 0.34312700 0.54950500 1.0
Br Br9 1 0.25000000 0.65687300 0.45049500 1.0
Br Br10 1 0.75000000 0.84312700 0.95049500 1.0
Br Br11 1 0.25000000 0.15687300 0.04950500 1.0
|
[
[
3.3887917499999998,
5.814470059646999,
3.7628715977360008
],
[
1.1295972499999998,
3.142760940353,
7.1166304022640015
],
[
1.1295972499999996,
7.621376440353001,
9.202622597736001
],
[
3.38879175,
1.335854559647,
1.6768794022640003
],
[
1.1295972499999998,
4.465860403056,
1.9165548313240006
],
[
3.38879175,
0.012755096944,
7.356305831324001
],
[
3.3887917499999998,
4.491370596944,
8.962947168676001
],
[
1.1295972499999996,
8.944475903056,
3.5231961686760007
],
[
3.3887917499999998,
7.5520833013369995,
0.5385897465100007
],
[
1.12959725,
1.405147698663,
10.34091225349
],
[
3.38879175,
3.0734678013370003,
4.901161253490001
],
[
1.1295972499999996,
5.883763198663001,
5.978340746510001
]
] |
[
[
4.518389,
0,
2.766715313076305e-16
],
[
-5.484722136686723e-16,
8.957231,
5.484722136686723e-16
],
[
0,
0,
10.879502
]
] |
[
82,
82,
82,
82,
53,
53,
53,
53,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.06525
| 2.5906
| 0.036537
| 62
| 62
|
[
"Br",
"I",
"Pb"
] |
mp-1025559
|
mp-1025559
|
TbFeSi2
|
# generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53753264
_cell_length_b 8.53753264
_cell_length_c 3.97939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.90506970
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeSi2
_chemical_formula_sum 'Tb2 Fe2 Si4'
_cell_volume 132.11070396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60767500 0.39232500 0.25000000 1
Tb Tb1 1 0.39232500 0.60767500 0.75000000 1
Fe Fe2 1 0.24879300 0.75120700 0.25000000 1
Fe Fe3 1 0.75120700 0.24879300 0.75000000 1
Si Si4 1 0.96266000 0.03734000 0.25000000 1
Si Si5 1 0.03734000 0.96266000 0.75000000 1
Si Si6 1 0.81377900 0.18622100 0.25000000 1
Si Si7 1 0.18622100 0.81377900 0.75000000 1
|
# generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99984800
_cell_length_b 16.59997200
_cell_length_c 3.97939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeSi2
_chemical_formula_sum 'Tb4 Fe4 Si8'
_cell_volume 264.22140781
_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 0.39232500 0.75000000 1.0
Tb Tb1 1 0.50000000 0.10767500 0.25000000 1.0
Tb Tb2 1 0.50000000 0.89232500 0.75000000 1.0
Tb Tb3 1 0.00000000 0.60767500 0.25000000 1.0
Fe Fe4 1 0.50000000 0.25120700 0.75000000 1.0
Fe Fe5 1 0.00000000 0.24879300 0.25000000 1.0
Fe Fe6 1 0.00000000 0.75120700 0.75000000 1.0
Fe Fe7 1 0.50000000 0.74879300 0.25000000 1.0
Si Si8 1 0.00000000 0.03734000 0.75000000 1.0
Si Si9 1 0.50000000 0.46266000 0.25000000 1.0
Si Si10 1 0.00000000 0.18622100 0.75000000 1.0
Si Si11 1 0.50000000 0.31377900 0.25000000 1.0
Si Si12 1 0.50000000 0.53734000 0.75000000 1.0
Si Si13 1 0.00000000 0.96266000 0.25000000 1.0
Si Si14 1 0.50000000 0.68622100 0.75000000 1.0
Si Si15 1 0.00000000 0.81377900 0.25000000 1.0
|
[
[
2.9845470000000005,
1.5255781286541312,
6.3313791474676195
],
[
0.9948490000000008,
2.362978880596187,
1.2691858292216533
],
[
2.9845470000000005,
2.921111245247904,
3.585519256340297
],
[
0.9948490000000005,
0.9674457640024142,
4.015045720348974
],
[
2.984547,
0.14519871872540704,
0.6025965650071783
],
[
0.994849000000001,
3.7433582905249114,
6.997968411682094
],
[
2.984547,
0.724130974819603,
3.0052526762774927
],
[
0.994849000000001,
3.164426034430715,
4.59531230041178
]
] |
[
[
3.979396,
0,
2.4366772869698903e-16
],
[
6.253276601134278e-16,
3.8885570092503183,
-0.9369676633107281
],
[
0,
0,
8.53753264
]
] |
[
65,
65,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.643888
| 0
| 0.042597
| 63
| 63
|
[
"Fe",
"Si",
"Tb"
] |
mp-28166
|
mp-28166
|
K3BrO
|
# generated using pymatgen
data_K3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28132300
_cell_length_b 5.28132300
_cell_length_c 5.28132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3BrO
_chemical_formula_sum 'K3 Br1 O1'
_cell_volume 147.30862910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.00000000 1
K K2 1 0.50000000 0.00000000 0.00000000 1
Br Br3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28132300
_cell_length_b 5.28132300
_cell_length_c 5.28132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3BrO
_chemical_formula_sum 'K3 Br1 O1'
_cell_volume 147.30862910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.00000000 1.0
K K2 1 0.50000000 0.00000000 0.00000000 1.0
Br Br3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.6406615
],
[
-1.6169388268033243e-16,
2.6406615,
1.6169388268033243e-16
],
[
2.6406615,
0,
1.6169388268033243e-16
],
[
2.6406615,
2.6406615,
2.6406615000000007
],
[
0,
0,
0
]
] |
[
[
5.281323,
0,
3.2338776536066486e-16
],
[
-3.2338776536066486e-16,
5.281323,
3.2338776536066486e-16
],
[
0,
0,
5.281323
]
] |
[
19,
19,
19,
35,
8
] |
[
1,
1,
1
] | -1.576798
| 0.8913
| 0
| 221
| 221
|
[
"K",
"Br",
"O"
] |
mp-7928
|
mp-7928
|
K2PtS2
|
# generated using pymatgen
data_K2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24802175
_cell_length_b 6.24802175
_cell_length_c 6.24802175
_cell_angle_alpha 145.96811961
_cell_angle_beta 110.17441243
_cell_angle_gamma 80.00249199
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtS2
_chemical_formula_sum 'K2 Pt1 S2'
_cell_volume 125.17272896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69431500 0.19431500 0.50000000 1
K K1 1 0.30568500 0.80568500 0.50000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.78520700 0.50000000 0.28520700 1
S S4 1 0.21479300 0.50000000 0.71479300 1
|
# generated using pymatgen
data_K2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65681400
_cell_length_b 7.15184800
_cell_length_c 9.57235001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtS2
_chemical_formula_sum 'K4 Pt2 S4'
_cell_volume 250.34545838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.30568500 1.0
K K1 1 0.50000000 0.00000000 0.69431500 1.0
K K2 1 0.00000000 0.50000000 0.80568500 1.0
K K3 1 0.00000000 0.50000000 0.19431500 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1.0
S S6 1 0.00000000 0.71479300 0.50000000 1.0
S S7 1 0.00000000 0.28520700 0.50000000 1.0
S S8 1 0.50000000 0.21479300 0.00000000 1.0
S S9 1 0.50000000 0.78520700 0.00000000 1.0
|
[
[
1.062388250556247,
1.7513747672814974,
2.776560885638011
],
[
3.6870079791735515,
3.9779700395670465,
6.696394448300844
],
[
0,
0,
0
],
[
2.731966995622162,
4.4987216477511245,
3.5690655302688645
],
[
2.0174292341076367,
1.2306231590974195,
5.9038898036699905
]
] |
[
[
3.4967310400350766,
0,
1.0701218067440788
],
[
1.252665189694722,
5.729344806848544,
2.154811777218087
],
[
0,
0,
6.248021749976689
]
] |
[
19,
19,
78,
16,
16
] |
[
1,
1,
1
] | -1.133267
| 1.3642
| 0
| 71
| 71
|
[
"K",
"Pt",
"S"
] |
mp-552056
|
mp-552056
|
PbCClO2
|
# generated using pymatgen
data_PbCClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24401807
_cell_length_b 4.24401807
_cell_length_c 9.51729268
_cell_angle_alpha 86.48857519
_cell_angle_beta 86.48857519
_cell_angle_gamma 89.38686391
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbCClO2
_chemical_formula_sum 'Pb2 C2 Cl2 O4'
_cell_volume 170.77531287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.22850200 0.22850200 0.22285000 1
Pb Pb1 1 0.77149800 0.77149800 0.77715000 1
C C2 1 0.36957600 0.63042400 0.50000000 1
C C3 1 0.63042400 0.36957600 0.50000000 1
Cl Cl4 1 0.27292300 0.27292300 0.88375500 1
Cl Cl5 1 0.72707700 0.72707700 0.11624500 1
O O6 1 0.67114500 0.21412700 0.39052800 1
O O7 1 0.78587300 0.32885500 0.60947200 1
O O8 1 0.21412700 0.67114500 0.39052800 1
O O9 1 0.32885500 0.78587300 0.60947200 1
|
# generated using pymatgen
data_PbCClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03397600
_cell_length_b 5.96974800
_cell_length_c 9.51729268
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.94258202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbCClO2
_chemical_formula_sum 'Pb4 C4 Cl4 O8'
_cell_volume 341.55062567
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.27149800 0.50000000 0.22285000 1.0
Pb Pb1 1 0.72850200 0.50000000 0.77715000 1.0
Pb Pb2 1 0.77149800 0.00000000 0.22285000 1.0
Pb Pb3 1 0.22850200 0.00000000 0.77715000 1.0
C C4 1 0.00000000 0.63042400 0.50000000 1.0
C C5 1 0.00000000 0.36957600 0.50000000 1.0
C C6 1 0.50000000 0.13042400 0.50000000 1.0
C C7 1 0.50000000 0.86957600 0.50000000 1.0
Cl Cl8 1 0.22707700 0.50000000 0.88375500 1.0
Cl Cl9 1 0.77292300 0.50000000 0.11624500 1.0
Cl Cl10 1 0.72707700 0.00000000 0.88375500 1.0
Cl Cl11 1 0.27292300 0.00000000 0.11624500 1.0
O O12 1 0.05736400 0.27149100 0.39052800 1.0
O O13 1 0.94263600 0.27149100 0.60947200 1.0
O O14 1 0.05736400 0.72850900 0.39052800 1.0
O O15 1 0.94263600 0.72850900 0.60947200 1.0
O O16 1 0.55736400 0.77149100 0.39052800 1.0
O O17 1 0.44263600 0.77149100 0.60947200 1.0
O O18 1 0.55736400 0.22850900 0.39052800 1.0
O O19 1 0.44263600 0.22850900 0.60947200 1.0
|
[
[
3.29090250258143,
3.2680248710539055,
7.797443876406312
],
[
0.9746983189131557,
0.9679224302403369,
2.239720365340202
],
[
1.5841718644176424,
2.6704428414711208,
5.018582120873257
],
[
2.6814289570769434,
1.5655044598231205,
5.018582120873257
],
[
3.1014202484898186,
3.0798598559831136,
1.48432434308657
],
[
1.164180573004767,
1.1560874453111287,
8.552839898659943
],
[
3.3387154278286,
1.3930124497671181,
6.090281097406244
],
[
2.849331576780169,
0.9070306877842316,
3.9468831443402697
],
[
1.4162692447144163,
3.3289166135100103,
6.090281097406244
],
[
0.9268853936659857,
2.8429348515271244,
3.9468831443402697
]
] |
[
[
4.236050373674555,
0,
0.25993578087325653
],
[
0.02955044782003059,
4.235947301294242,
0.25993578087325653
],
[
0,
0,
9.51729268
]
] |
[
82,
82,
6,
6,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.588043
| 2.9365
| 0.050592
| 12
| 12
|
[
"C",
"Cl",
"O",
"Pb"
] |
mp-1227019
|
mp-1227019
|
Ce2Mn7Al10
|
# generated using pymatgen
data_Ce2Mn7Al10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69652776
_cell_length_b 6.69974798
_cell_length_c 6.69652756
_cell_angle_alpha 82.94346600
_cell_angle_beta 83.47594997
_cell_angle_gamma 82.94346362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mn7Al10
_chemical_formula_sum 'Ce2 Mn7 Al10'
_cell_volume 294.42147043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.65547700 0.65835200 0.65547700 1
Ce Ce1 1 0.35084800 0.35908200 0.35084800 1
Mn Mn2 1 0.99447900 0.99624000 0.50763200 1
Mn Mn3 1 0.99636500 0.50464500 0.99636500 1
Mn Mn4 1 0.50763200 0.99624000 0.99447900 1
Mn Mn5 1 0.34041600 0.84085600 0.34041600 1
Mn Mn6 1 0.14245600 0.66087900 0.66202800 1
Mn Mn7 1 0.66202800 0.66087900 0.14245600 1
Mn Mn8 1 0.65979900 0.14491600 0.65979900 1
Al Al9 1 0.89086300 0.89178100 0.89086300 1
Al Al10 1 0.11748400 0.10650800 0.11748400 1
Al Al11 1 0.30161100 0.70533200 0.00072000 1
Al Al12 1 0.68571400 0.99000500 0.30836900 1
Al Al13 1 0.99537000 0.29957900 0.70182400 1
Al Al14 1 0.30836900 0.99000500 0.68571400 1
Al Al15 1 0.00072000 0.70533200 0.30161100 1
Al Al16 1 0.70182400 0.29957900 0.99537000 1
Al Al17 1 0.84358500 0.34489300 0.34495900 1
Al Al18 1 0.34495900 0.34489300 0.84358500 1
|
# generated using pymatgen
data_Ce2Mn7Al10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99385919
_cell_length_b 8.91609271
_cell_length_c 6.69974798
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.47591421
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mn7Al10
_chemical_formula_sum 'Ce4 Mn14 Al20'
_cell_volume 588.84294115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.84452300 0.50000000 0.65835200 1.0
Ce Ce1 1 0.14915200 0.50000000 0.35908200 1.0
Ce Ce2 1 0.34452300 0.00000000 0.65835200 1.0
Ce Ce3 1 0.64915200 0.00000000 0.35908200 1.0
Mn Mn4 1 0.74894450 0.74342350 0.99624000 1.0
Mn Mn5 1 0.50363500 0.50000000 0.50464500 1.0
Mn Mn6 1 0.74894450 0.25657650 0.99624000 1.0
Mn Mn7 1 0.15958400 0.50000000 0.84085600 1.0
Mn Mn8 1 0.09775800 0.24021400 0.66087900 1.0
Mn Mn9 1 0.09775800 0.75978600 0.66087900 1.0
Mn Mn10 1 0.84020100 0.50000000 0.14491600 1.0
Mn Mn11 1 0.24894450 0.24342350 0.99624000 1.0
Mn Mn12 1 0.00363500 0.00000000 0.50464500 1.0
Mn Mn13 1 0.24894450 0.75657650 0.99624000 1.0
Mn Mn14 1 0.65958400 0.00000000 0.84085600 1.0
Mn Mn15 1 0.59775800 0.74021400 0.66087900 1.0
Mn Mn16 1 0.59775800 0.25978600 0.66087900 1.0
Mn Mn17 1 0.34020100 0.00000000 0.14491600 1.0
Al Al18 1 0.60913700 0.50000000 0.89178100 1.0
Al Al19 1 0.38251600 0.50000000 0.10650800 1.0
Al Al20 1 0.34883450 0.65044550 0.70533200 1.0
Al Al21 1 0.00295850 0.68867250 0.99000500 1.0
Al Al22 1 0.65140300 0.64677300 0.29957900 1.0
Al Al23 1 0.00295850 0.31132750 0.99000500 1.0
Al Al24 1 0.34883450 0.34955450 0.70533200 1.0
Al Al25 1 0.65140300 0.35322700 0.29957900 1.0
Al Al26 1 0.90572800 0.74931300 0.34489300 1.0
Al Al27 1 0.90572800 0.25068700 0.34489300 1.0
Al Al28 1 0.10913700 0.00000000 0.89178100 1.0
Al Al29 1 0.88251600 0.00000000 0.10650800 1.0
Al Al30 1 0.84883450 0.15044550 0.70533200 1.0
Al Al31 1 0.50295850 0.18867250 0.99000500 1.0
Al Al32 1 0.15140300 0.14677300 0.29957900 1.0
Al Al33 1 0.50295850 0.81132750 0.99000500 1.0
Al Al34 1 0.84883450 0.84955450 0.70533200 1.0
Al Al35 1 0.15140300 0.85322700 0.29957900 1.0
Al Al36 1 0.40572800 0.24931300 0.34489300 1.0
Al Al37 1 0.40572800 0.75068700 0.34489300 1.0
|
[
[
2.518683200913517,
2.2781466674420807,
2.8558056744013482
],
[
4.745715778741655,
4.292495611217136,
5.362051079819258
],
[
0.3640346857573453,
3.2557667219753754,
0.43478405072138504
],
[
0.026574171928494674,
0.024036314371325248,
3.324734394551064
],
[
3.275851940736763,
0.03650742548668005,
0.43478419708156746
],
[
4.821980362388987,
4.361476857853082,
2.1514506624543994
],
[
5.923765057350886,
2.2348284018446805,
3.255527801257714
],
[
2.81622056225455,
5.670480652336568,
3.255527645059457
],
[
2.4870866201501176,
2.2495675888415665,
6.288586410311713
],
[
0.7978611834278082,
0.7216647156927875,
0.9046051869300625
],
[
6.451755684634676,
5.835607156457813,
7.438191407709451
],
[
5.30571239717575,
6.607705151300559,
3.370804672200704
],
[
2.5485033654764346,
4.573386559822228,
0.8944910111014832
],
[
0.22900774591733028,
1.9716786998580926,
4.941750341390756
],
[
4.805392453999541,
2.0782055291626444,
0.8944911245422215
],
[
7.105332412638538,
4.6180736059079,
3.3708047626571753
],
[
1.9846975374333256,
0.03061571816760168,
4.941750429639109
],
[
1.4749972970828427,
4.331436424238521,
5.056603640017304
],
[
4.457264396564542,
1.0342888892409294,
5.056603789918592
]
] |
[
[
6.645804337067467,
0,
0.8226595613410593
],
[
0.6648344328071603,
6.612466126911936,
0.8226592607123558
],
[
0,
0,
6.69974798
]
] |
[
58,
58,
25,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.295411
| 0
| 0.023136
| 8
| 8
|
[
"Al",
"Ce",
"Mn"
] |
mp-568340
|
mp-568340
|
Ho5NiPb3
|
# generated using pymatgen
data_Ho5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13947429
_cell_length_b 9.13947429
_cell_length_c 6.68361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5NiPb3
_chemical_formula_sum 'Ho10 Ni2 Pb6'
_cell_volume 483.48671326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76299100 0.75000000 1
Ho Ho1 1 0.33333300 0.66666700 0.50000000 1
Ho Ho2 1 0.76299100 0.76299100 0.25000000 1
Ho Ho3 1 0.76299100 0.00000000 0.75000000 1
Ho Ho4 1 0.23700900 0.00000000 0.25000000 1
Ho Ho5 1 0.66666700 0.33333300 0.50000000 1
Ho Ho6 1 0.23700900 0.23700900 0.75000000 1
Ho Ho7 1 0.33333300 0.66666700 0.00000000 1
Ho Ho8 1 0.00000000 0.23700900 0.25000000 1
Ho Ho9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.39993400 0.39993400 0.25000000 1
Pb Pb13 1 0.60006600 0.60006600 0.75000000 1
Pb Pb14 1 0.60006600 0.00000000 0.25000000 1
Pb Pb15 1 0.39993400 0.00000000 0.75000000 1
Pb Pb16 1 0.00000000 0.60006600 0.25000000 1
Pb Pb17 1 0.00000000 0.39993400 0.75000000 1
|
# generated using pymatgen
data_Ho5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13947429
_cell_length_b 9.13947429
_cell_length_c 6.68361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5NiPb3
_chemical_formula_sum 'Ho10 Ni2 Pb6'
_cell_volume 483.48672325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76299100 0.75000000 1.0
Ho Ho1 1 0.33333333 0.66666667 0.50000000 1.0
Ho Ho2 1 0.76299100 0.76299100 0.25000000 1.0
Ho Ho3 1 0.76299100 0.00000000 0.75000000 1.0
Ho Ho4 1 0.23700900 0.00000000 0.25000000 1.0
Ho Ho5 1 0.66666667 0.33333333 0.50000000 1.0
Ho Ho6 1 0.23700900 0.23700900 0.75000000 1.0
Ho Ho7 1 0.33333333 0.66666667 0.00000000 1.0
Ho Ho8 1 0.00000000 0.23700900 0.25000000 1.0
Ho Ho9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.39993400 0.39993400 0.25000000 1.0
Pb Pb13 1 0.60006600 0.60006600 0.75000000 1.0
Pb Pb14 1 0.60006600 0.00000000 0.25000000 1.0
Pb Pb15 1 0.39993400 0.00000000 0.75000000 1.0
Pb Pb16 1 0.00000000 0.60006600 0.25000000 1.0
Pb Pb17 1 0.00000000 0.39993400 0.75000000 1.0
|
[
[
1.670904,
4.569341488206317e-16,
6.97333662800139
],
[
3.341808000000002,
5.276677828859992,
1.9524225472359885e-7
],
[
5.0127120000000005,
1.8759302033104175,
8.056405528411952
],
[
1.6709040000000006,
1.8759302033104166,
1.083068900410562
],
[
5.012712000000002,
6.03908653997957,
3.4866685374528212
],
[
3.3418080000000008,
2.6383389144299967,
4.569737242621127
],
[
1.6709040000000022,
6.03908653997957,
5.652806199451431
],
[
6.6836160000000016,
5.276677828859992,
1.9524225472359885e-7
],
[
5.012712,
9.1571514726388e-17,
2.1661376619986106
],
[
6.683616000000001,
2.6383389144299967,
4.569737242621127
],
[
0,
0,
0
],
[
3.341808,
0,
2.046267235282509e-16
],
[
5.012712000000001,
4.749532437079049,
6.397330576085789
],
[
1.670904000000001,
3.1654843062109386,
7.311881151777594
],
[
5.0127120000000005,
3.1654843062109377,
1.827593372474454
],
[
1.6709040000000017,
4.749532437079049,
2.742144065388928
],
[
5.012712,
1.4026331549405513e-16,
5.48428777930314
],
[
1.670904000000003,
7.9150167432899865,
-0.9145503414397567
]
] |
[
[
6.683616,
0,
4.092534470565018e-16
],
[
3.0303185354842764e-15,
7.9150167432899865,
-4.569736852136617
],
[
0,
0,
9.13947429
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.520027
| 0
| 0.004599
| 193
| 193
|
[
"Ho",
"Ni",
"Pb"
] |
mp-542512
|
mp-542512
|
NaPr2RuO6
|
# generated using pymatgen
data_NaPr2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00227200
_cell_length_b 5.58387700
_cell_length_c 9.72230425
_cell_angle_alpha 55.79267209
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr2RuO6
_chemical_formula_sum 'Na2 Pr4 Ru2 O12'
_cell_volume 269.48263835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.07154700 0.77308000 0.74669200 1
Pr Pr3 1 0.57154700 0.22692000 0.75330800 1
Pr Pr4 1 0.92845300 0.22692000 0.25330800 1
Pr Pr5 1 0.42845300 0.77308000 0.24669200 1
Ru Ru6 1 0.50000000 0.50000000 0.00000000 1
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.32718400 0.84284000 0.94893500 1
O O9 1 0.82718400 0.15716000 0.55106500 1
O O10 1 0.67281600 0.15716000 0.05106500 1
O O11 1 0.17281600 0.84284000 0.44893500 1
O O12 1 0.45173300 0.61398700 0.76910300 1
O O13 1 0.95173300 0.38601300 0.73089700 1
O O14 1 0.54826700 0.38601300 0.23089700 1
O O15 1 0.04826700 0.61398700 0.26910300 1
O O16 1 0.78096400 0.73194200 0.93274800 1
O O17 1 0.28096400 0.26805800 0.56725200 1
O O18 1 0.21903600 0.26805800 0.06725200 1
O O19 1 0.71903600 0.73194200 0.43274800 1
|
# generated using pymatgen
data_NaPr2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58387700
_cell_length_b 6.00227200
_cell_length_c 9.72230425
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.20732791
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr2RuO6
_chemical_formula_sum 'Na2 Pr4 Ru2 O12'
_cell_volume 269.48263824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.22692000 0.92845300 0.74669200 1.0
Pr Pr3 1 0.77308000 0.42845300 0.75330800 1.0
Pr Pr4 1 0.77308000 0.07154700 0.25330800 1.0
Pr Pr5 1 0.22692000 0.57154700 0.24669200 1.0
Ru Ru6 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.15716000 0.67281600 0.94893500 1.0
O O9 1 0.84284000 0.17281600 0.55106500 1.0
O O10 1 0.84284000 0.32718400 0.05106500 1.0
O O11 1 0.15716000 0.82718400 0.44893500 1.0
O O12 1 0.38601300 0.54826700 0.76910300 1.0
O O13 1 0.61398700 0.04826700 0.73089700 1.0
O O14 1 0.61398700 0.45173300 0.23089700 1.0
O O15 1 0.38601300 0.95173300 0.26910300 1.0
O O16 1 0.26805800 0.21903600 0.93274800 1.0
O O17 1 0.73194200 0.71903600 0.56725200 1.0
O O18 1 0.73194200 0.78096400 0.06725200 1.0
O O19 1 0.26805800 0.28096400 0.43274800 1.0
|
[
[
0,
0,
0
],
[
2.7916373596818187,
3.001136,
3.9796433049232873
],
[
2.6812448519305607,
5.572827445215999,
1.9975410985333666
],
[
0.11039250775125897,
2.5716914452159996,
1.9821022063899219
],
[
2.9020298674330767,
0.4294445547840008,
5.961745511313208
],
[
5.472882211612379,
3.430580554784,
5.977184403456654
],
[
2.7916373596818183,
3.001136,
-0.041005363197711725
],
[
6.198680146245069e-16,
2.8717766515621554e-32,
4.020648668120999
],
[
1.1625773784394948,
4.038424637952001,
0.3935521649715118
],
[
1.6290599812423256,
1.0372886379520003,
3.5860911399517774
],
[
4.420697340924144,
1.9638473620480001,
7.565734444875064
],
[
3.9542147381213115,
4.964983362048,
4.373195469894798
],
[
3.4443780071226224,
3.290847662624,
1.806118193825669
],
[
4.9305340719228345,
0.28971166262400033,
2.0915143847021955
],
[
2.1388967122410163,
2.711424337376,
6.1531684160209075
],
[
0.6527406474408028,
5.712560337376,
5.867772225144379
],
[
1.872127846149822,
1.3147136497920007,
0.5132943117892972
],
[
0.9195095135319977,
4.315849649792,
3.46634899313399
],
[
3.7111468732138153,
4.687558350208,
7.445992298057277
],
[
4.66376520583164,
1.6864223502079998,
4.4929376167125845
]
] |
[
[
5.5832747193636365,
0,
-0.0820107263954239
],
[
-3.6753315962058907e-16,
6.002272,
3.6753315962058907e-16
],
[
0,
0,
8.041297336241998
]
] |
[
11,
11,
59,
59,
59,
59,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.716033
| 0.4899
| 0
| 14
| 14
|
[
"Na",
"O",
"Pr",
"Ru"
] |
mp-1216174
|
mp-1216174
|
WSeS
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25759738
_cell_length_b 3.25707800
_cell_length_c 14.91631803
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00660292
_cell_angle_gamma 60.00527401
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W2 Se2 S2'
_cell_volume 137.06952467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66674900 0.66662500 0.74231400 1
W W1 1 0.33325100 0.33337500 0.25768600 1
Se Se2 1 0.66655400 0.66672300 0.14260200 1
Se Se3 1 0.33344600 0.33327700 0.85739800 1
S S4 1 0.33329600 0.33335200 0.63926800 1
S S5 1 0.66670400 0.66664800 0.36073200 1
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25759738
_cell_length_b 3.25759738
_cell_length_c 14.91631803
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W2 Se2 S2'
_cell_volume 137.08409849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.74231400 1.0
W W1 1 0.66666667 0.33333333 0.25768600 1.0
Se Se2 1 0.33333333 0.66666667 0.14260200 1.0
Se Se3 1 0.66666667 0.33333333 0.85739800 1.0
S S4 1 0.66666667 0.33333333 0.63926800 1.0
S S5 1 0.33333333 0.66666667 0.36073200 1.0
|
[
[
1.6284049164239598,
0.9402050381409083,
3.8436012206883525
],
[
-0.0000016296028068751968,
1.8811069403405005,
11.072341395013636
],
[
1.628722481528648,
0.9407551939767123,
12.789096065889925
],
[
-1.063496033042392e-9,
1.8805567845046964,
2.1268465498120657
],
[
0.00006079772559823897,
1.8809799813014685,
5.38054294538382
],
[
1.6285389994681614,
0.94043732616047,
9.535399656302703
]
] |
[
[
3.257078,
0,
1.9943850736366313e-16
],
[
-1.6285390015955123,
2.821311978481407,
-0.00037541429800780037
],
[
0,
0,
14.91631803
]
] |
[
74,
74,
34,
34,
16,
16
] |
[
1,
1,
1
] | -1.002837
| 1.5081
| 0.010255
| 164
| 164
|
[
"S",
"Se",
"W"
] |
mp-1217098
|
mp-1217098
|
Ti4CuAg
|
# generated using pymatgen
data_Ti4CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95261000
_cell_length_b 2.95261000
_cell_length_c 11.28480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CuAg
_chemical_formula_sum 'Ti4 Cu1 Ag1'
_cell_volume 98.37984094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.18151700 1
Ti Ti1 1 0.00000000 0.00000000 0.65324100 1
Ti Ti2 1 0.00000000 0.00000000 0.34675900 1
Ti Ti3 1 0.50000000 0.50000000 0.81848300 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti4CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95261000
_cell_length_b 2.95261000
_cell_length_c 11.28480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4CuAg
_chemical_formula_sum 'Ti4 Cu1 Ag1'
_cell_volume 98.37984094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.18151700 1.0
Ti Ti1 1 0.00000000 0.00000000 0.65324100 1.0
Ti Ti2 1 0.00000000 0.00000000 0.34675900 1.0
Ti Ti3 1 0.50000000 0.50000000 0.81848300 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.476305,
1.476305,
2.0483834046340004
],
[
0,
0,
7.371695343282
],
[
0,
0,
3.913106656718
],
[
1.476305,
1.476305,
9.236418595366
],
[
1.476305,
1.476305,
5.642401
],
[
0,
0,
0
]
] |
[
[
2.95261,
0,
1.8079521928152333e-16
],
[
-1.8079521928152333e-16,
2.95261,
1.8079521928152333e-16
],
[
0,
0,
11.284802
]
] |
[
22,
22,
22,
22,
29,
47
] |
[
1,
1,
1
] | -0.087341
| 0
| 0.000127
| 123
| 123
|
[
"Ag",
"Cu",
"Ti"
] |
mp-26231
|
mp-26231
|
LiNiP2O7
|
# generated using pymatgen
data_LiNiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29673878
_cell_length_b 5.29673878
_cell_length_c 4.58207058
_cell_angle_alpha 81.51952263
_cell_angle_beta 81.51952263
_cell_angle_gamma 101.98167347
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNiP2O7
_chemical_formula_sum 'Li1 Ni1 P2 O7'
_cell_volume 122.25132610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48824200 0.51175800 0.00000000 1
Ni Ni1 1 0.11854400 0.88145600 0.00000000 1
P P2 1 0.57198700 0.00262000 0.41931900 1
P P3 1 0.99738000 0.42801300 0.58068100 1
O O4 1 0.42859000 0.82666900 0.71510000 1
O O5 1 0.39578300 0.10535600 0.21177700 1
O O6 1 0.76207500 0.87072300 0.24820000 1
O O7 1 0.12927700 0.23792500 0.75180000 1
O O8 1 0.17333100 0.57141000 0.28490000 1
O O9 1 0.72763600 0.27236400 0.50000000 1
O O10 1 0.89464400 0.60421700 0.78822300 1
|
# generated using pymatgen
data_LiNiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66800800
_cell_length_b 8.23161200
_cell_length_c 4.58207058
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.54975746
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNiP2O7
_chemical_formula_sum 'Li2 Ni2 P4 O14'
_cell_volume 244.50265199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01175800 0.00000000 1.0
Li Li1 1 0.00000000 0.51175800 0.00000000 1.0
Ni Ni2 1 0.50000000 0.38145600 0.00000000 1.0
Ni Ni3 1 0.00000000 0.88145600 0.00000000 1.0
P P4 1 0.71269650 0.71531650 0.41931900 1.0
P P5 1 0.28730350 0.71531650 0.58068100 1.0
P P6 1 0.21269650 0.21531650 0.41931900 1.0
P P7 1 0.78730350 0.21531650 0.58068100 1.0
O O8 1 0.37237050 0.19903950 0.71510000 1.0
O O9 1 0.74943050 0.85478650 0.21177700 1.0
O O10 1 0.18360100 0.05432400 0.24820000 1.0
O O11 1 0.81639900 0.05432400 0.75180000 1.0
O O12 1 0.62762950 0.19903950 0.28490000 1.0
O O13 1 0.50000000 0.77236400 0.50000000 1.0
O O14 1 0.25056950 0.85478650 0.78822300 1.0
O O15 1 0.87237050 0.69903950 0.71510000 1.0
O O16 1 0.24943050 0.35478650 0.21177700 1.0
O O17 1 0.68360100 0.55432400 0.24820000 1.0
O O18 1 0.31639900 0.55432400 0.75180000 1.0
O O19 1 0.12762950 0.69903950 0.28490000 1.0
O O20 1 0.00000000 0.27236400 0.50000000 1.0
O O21 1 0.75056950 0.35478650 0.78822300 1.0
|
[
[
4.043901905606698,
2.6062888231307917,
1.3476339436943006
],
[
3.6913169587984527,
4.489092346151063,
-1.0170784816892129
],
[
2.629130728821598,
0.013343175322325544,
2.6344017921073783
],
[
1.4921409591745605,
2.179791030242184,
4.528873645448607
],
[
0.5027554477148176,
4.210072290279212,
1.1686115982565473
],
[
3.4717246288057355,
0.5365586180377595,
1.4478849207197038
],
[
2.576717934357441,
4.4344311626646045,
2.5710550300862134
],
[
0.8979235779001622,
1.2117080109024063,
0.25540902332270476
],
[
2.695852616323815,
2.9100854240190985,
-0.19344531219063738
],
[
2.0062290315375213,
1.387099466980868,
3.216742771856273
],
[
0.38351899016464525,
3.0771654060036537,
3.9311967047613527
]
] |
[
[
4.531970997699957,
0,
-0.6757289960538839
],
[
-0.9537107228284837,
5.0928150085212,
-1.099596675922166
],
[
0,
0,
5.29673878
]
] |
[
3,
28,
15,
15,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.282875
| 0
| 0.066102
| 5
| 5
|
[
"Li",
"Ni",
"O",
"P"
] |
mp-1186687
|
mp-1186687
|
Pr2IrRh
|
# generated using pymatgen
data_Pr2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05573429
_cell_length_b 5.05573429
_cell_length_c 5.05573429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2IrRh
_chemical_formula_sum 'Pr2 Ir1 Rh1'
_cell_volume 91.37717453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14988800
_cell_length_b 7.14988800
_cell_length_c 7.14988800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2IrRh
_chemical_formula_sum 'Pr8 Ir4 Rh4'
_cell_volume 365.50869821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.378394329924081,
3.0959923213980485,
7.583601435
],
[
1.4594647766413607,
1.0319974404660157,
2.5278671450000005
],
[
2.9189295532827204,
2.0639948809320323,
5.05573429
],
[
0,
0,
0
]
] |
[
[
4.378394329924082,
0,
2.5278671450000005
],
[
1.4594647766413609,
4.127989761864065,
2.5278671450000005
],
[
0,
0,
5.05573429
]
] |
[
59,
59,
77,
45
] |
[
1,
1,
1
] | -0.571388
| 0
| 0.064952
| 225
| 225
|
[
"Ir",
"Pr",
"Rh"
] |
mp-30656
|
mp-30656
|
TiGaNi
|
# generated using pymatgen
data_TiGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81172844
_cell_length_b 6.81172844
_cell_length_c 3.12565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000428
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaNi
_chemical_formula_sum 'Ti3 Ga3 Ni3'
_cell_volume 125.59915621
_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
Ti Ti0 1 0.00000000 0.60780000 0.50000000 1
Ti Ti1 1 0.39220000 0.39220000 0.50000000 1
Ti Ti2 1 0.60780000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.27413700 0.00000000 1
Ga Ga4 1 0.72586300 0.72586300 0.00000000 1
Ga Ga5 1 0.27413700 0.00000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Ni Ni7 1 0.33333300 0.66666700 0.00000000 1
Ni Ni8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_TiGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81172844
_cell_length_b 6.81172844
_cell_length_c 3.12565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaNi
_chemical_formula_sum 'Ti3 Ga3 Ni3'
_cell_volume 125.59916161
_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
Ti Ti0 1 0.00000000 0.60780000 0.50000000 1.0
Ti Ti1 1 0.39220000 0.39220000 0.50000000 1.0
Ti Ti2 1 0.60780000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.27413700 0.00000000 1.0
Ga Ga4 1 0.72586300 0.72586300 0.00000000 1.0
Ga Ga5 1 0.27413700 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.562829,
3.466323864316324e-16,
4.140168545832001
],
[
1.5628290000000014,
3.585490982004294,
4.741644434920514
],
[
1.562829000000001,
2.3136386362982626,
1.3357801199130237
],
[
6.954416029496698e-32,
1.596265473544267e-16,
1.8673467993562802
],
[
6.191445279619653e-16,
1.617169696172608,
5.878055161124589
],
[
1.6393777727926402e-15,
4.281959922129949,
2.4721911401846692
],
[
1.562829,
0,
9.569567662323294e-17
],
[
1.5056815338364039e-15,
3.932753078868372,
2.9377702503299774e-7
],
[
7.5284076691820195e-16,
1.966376539434186,
3.4058643668885122
]
] |
[
[
3.125658,
0,
1.9139135324646589e-16
],
[
2.2585223007546057e-15,
5.899129618302558,
-3.4058637793344624
],
[
0,
0,
6.81172844
]
] |
[
22,
22,
22,
31,
31,
31,
28,
28,
28
] |
[
1,
1,
1
] | -0.549285
| 0
| 0
| 189
| 189
|
[
"Ti",
"Ga",
"Ni"
] |
mp-19403
|
mp-19403
|
Ba2CaMoO6
|
# generated using pymatgen
data_Ba2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01085736
_cell_length_b 6.01085736
_cell_length_c 6.01085736
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaMoO6
_chemical_formula_sum 'Ba2 Ca1 Mo1 O6'
_cell_volume 153.56571583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72976200 0.72976200 0.27023800 1
O O5 1 0.27023800 0.72976200 0.27023800 1
O O6 1 0.72976200 0.27023800 0.27023800 1
O O7 1 0.27023800 0.27023800 0.72976200 1
O O8 1 0.72976200 0.27023800 0.72976200 1
O O9 1 0.27023800 0.72976200 0.72976200 1
|
# generated using pymatgen
data_Ba2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50063600
_cell_length_b 8.50063600
_cell_length_c 8.50063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaMoO6
_chemical_formula_sum 'Ba8 Ca4 Mo4 O24'
_cell_volume 614.26286332
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca8 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca9 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca10 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca11 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.72976200 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.77023800 1.0
O O18 1 0.00000000 0.27023800 0.00000000 1.0
O O19 1 0.77023800 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.22976200 1.0
O O21 1 0.00000000 0.72976200 0.00000000 1.0
O O22 1 0.72976200 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.27023800 1.0
O O24 1 0.00000000 0.77023800 0.50000000 1.0
O O25 1 0.77023800 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.72976200 1.0
O O27 1 0.00000000 0.22976200 0.50000000 1.0
O O28 1 0.22976200 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.27023800 1.0
O O30 1 0.50000000 0.27023800 0.50000000 1.0
O O31 1 0.27023800 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.72976200 1.0
O O33 1 0.50000000 0.72976200 0.50000000 1.0
O O34 1 0.22976200 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.77023800 1.0
O O36 1 0.50000000 0.77023800 0.00000000 1.0
O O37 1 0.27023800 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.22976200 1.0
O O39 1 0.50000000 0.22976200 0.00000000 1.0
|
[
[
1.7351850574282215,
1.2269611207210638,
3.0054286800000005
],
[
5.205555172284665,
3.6808833621631925,
9.016286039999999
],
[
0,
0,
0
],
[
3.4703701148564434,
2.453922241442128,
6.010857359999999
],
[
5.065088471515736,
3.581558405518581,
6.010857359999999
],
[
2.673010936526797,
3.5815584055185807,
7.39192396874832
],
[
2.673010936526797,
3.5815584055185803,
4.629790751251679
],
[
1.8756517581971517,
1.3262860773656746,
6.01085736
],
[
4.26772929318609,
1.326286077365675,
4.629790751251679
],
[
4.26772929318609,
1.3262860773656757,
7.391923968748319
]
] |
[
[
5.205555172284665,
0,
3.005428679999999
],
[
1.7351850574282217,
4.907844482884257,
3.0054286800000005
],
[
0,
0,
6.01085736
]
] |
[
56,
56,
20,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.902133
| 2.2862
| 0
| 225
| 225
|
[
"Ba",
"Ca",
"Mo",
"O"
] |
mp-1103747
|
mp-1103747
|
BaGe6
|
# generated using pymatgen
data_BaGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98210346
_cell_length_b 5.98210346
_cell_length_c 12.48049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.99781258
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGe6
_chemical_formula_sum 'Ba2 Ge12'
_cell_volume 331.91593811
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73053900 0.26946100 0.25000000 1
Ba Ba1 1 0.26946100 0.73053900 0.75000000 1
Ge Ge2 1 0.75121100 0.24878900 0.96371400 1
Ge Ge3 1 0.24878900 0.75121100 0.03628600 1
Ge Ge4 1 0.75121100 0.24878900 0.53628600 1
Ge Ge5 1 0.24878900 0.75121100 0.46371400 1
Ge Ge6 1 0.55459300 0.44540700 0.85441600 1
Ge Ge7 1 0.44540700 0.55459300 0.14558400 1
Ge Ge8 1 0.55459300 0.44540700 0.64558400 1
Ge Ge9 1 0.44540700 0.55459300 0.35441600 1
Ge Ge10 1 0.97594500 0.02405500 0.89919400 1
Ge Ge11 1 0.02405500 0.97594500 0.10080600 1
Ge Ge12 1 0.97594500 0.02405500 0.60080600 1
Ge Ge13 1 0.02405500 0.97594500 0.39919400 1
|
# generated using pymatgen
data_BaGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86649000
_cell_length_b 10.92975399
_cell_length_c 12.48049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGe6
_chemical_formula_sum 'Ba4 Ge24'
_cell_volume 663.83187534
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.26946100 0.75000000 1.0
Ba Ba1 1 0.50000000 0.23053900 0.25000000 1.0
Ba Ba2 1 0.50000000 0.76946100 0.75000000 1.0
Ba Ba3 1 0.00000000 0.73053900 0.25000000 1.0
Ge Ge4 1 0.00000000 0.24878900 0.46371400 1.0
Ge Ge5 1 0.50000000 0.25121100 0.53628600 1.0
Ge Ge6 1 0.00000000 0.24878900 0.03628600 1.0
Ge Ge7 1 0.50000000 0.25121100 0.96371400 1.0
Ge Ge8 1 0.00000000 0.44540700 0.35441600 1.0
Ge Ge9 1 0.50000000 0.05459300 0.64558400 1.0
Ge Ge10 1 0.00000000 0.44540700 0.14558400 1.0
Ge Ge11 1 0.50000000 0.05459300 0.85441600 1.0
Ge Ge12 1 0.00000000 0.02405500 0.39919400 1.0
Ge Ge13 1 0.50000000 0.47594500 0.60080600 1.0
Ge Ge14 1 0.00000000 0.02405500 0.10080600 1.0
Ge Ge15 1 0.50000000 0.47594500 0.89919400 1.0
Ge Ge16 1 0.50000000 0.74878900 0.46371400 1.0
Ge Ge17 1 0.00000000 0.75121100 0.53628600 1.0
Ge Ge18 1 0.50000000 0.74878900 0.03628600 1.0
Ge Ge19 1 0.00000000 0.75121100 0.96371400 1.0
Ge Ge20 1 0.50000000 0.94540700 0.35441600 1.0
Ge Ge21 1 0.00000000 0.55459300 0.64558400 1.0
Ge Ge22 1 0.50000000 0.94540700 0.14558400 1.0
Ge Ge23 1 0.00000000 0.55459300 0.85441600 1.0
Ge Ge24 1 0.50000000 0.52405500 0.39919400 1.0
Ge Ge25 1 0.00000000 0.97594500 0.60080600 1.0
Ge Ge26 1 0.50000000 0.52405500 0.10080600 1.0
Ge Ge27 1 0.00000000 0.97594500 0.89919400 1.0
|
[
[
3.2636531200317104e-16,
2.9451424405465927,
9.36037275
],
[
2.4332449984615137,
2.5197345556543285,
3.1201242500000026
],
[
4.6909504793582e-16,
2.7192025660156625,
0.45286731414200243
],
[
2.4332449984615137,
2.7456744301852587,
12.027629685858
],
[
4.6909504793582e-16,
2.7192025660156625,
5.787381185858
],
[
2.4332449984615137,
2.7456744301852587,
6.6931158141420015
],
[
5.52320626843954e-16,
4.868188936493727,
1.8169606752480014
],
[
2.433244998461514,
0.5966880597071939,
10.663536324752002
],
[
5.52320626843954e-16,
4.868188936493727,
4.423287824752
],
[
2.433244998461514,
0.5966880597071939,
8.057209175248001
],
[
2.760378164054505e-16,
0.26291523228722624,
1.2581089805820007
],
[
2.433244998461514,
5.201961763913694,
11.222388019418002
],
[
2.760378164054505e-16,
0.26291523228722624,
4.982139519418
],
[
2.433244998461514,
5.201961763913694,
7.498357480582001
]
] |
[
[
4.866489996923027,
0,
1.3785644186291105e-15
],
[
-2.4332449984615137,
5.464876996200921,
3.6629819272286537e-16
],
[
0,
0,
12.480497
]
] |
[
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.166752
| 0
| 0.060501
| 63
| 63
|
[
"Ba",
"Ge"
] |
mp-1219132
|
mp-1219132
|
Re2MoSe4
|
# generated using pymatgen
data_Re2MoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73369800
_cell_length_b 6.73349722
_cell_length_c 6.73587233
_cell_angle_alpha 93.39700643
_cell_angle_beta 93.61647554
_cell_angle_gamma 93.56037432
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2MoSe4
_chemical_formula_sum 'Re4 Mo2 Se8'
_cell_volume 303.60455739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54607200 0.41408800 0.23700100 1
Re Re1 1 0.76370000 0.45441000 0.58618700 1
Re Re2 1 0.58455700 0.76391500 0.45324300 1
Re Re3 1 0.45336000 0.58634100 0.76459600 1
Mo Mo4 1 0.23442800 0.54476000 0.41346800 1
Mo Mo5 1 0.41304500 0.23519700 0.54736700 1
Se Se6 1 0.37148700 0.73245200 0.12517800 1
Se Se7 1 0.12544500 0.37066600 0.73622300 1
Se Se8 1 0.73666300 0.12785500 0.36852500 1
Se Se9 1 0.63046400 0.27000800 0.87554100 1
Se Se10 1 0.86973700 0.62989900 0.26796700 1
Se Se11 1 0.26999400 0.87206000 0.62983100 1
Se Se12 1 0.21511000 0.21203400 0.20952100 1
Se Se13 1 0.78593800 0.78631500 0.78535400 1
|
# generated using pymatgen
data_Re2MoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73369800
_cell_length_b 6.73349722
_cell_length_c 6.73587233
_cell_angle_alpha 93.39700643
_cell_angle_beta 93.61647554
_cell_angle_gamma 93.56037432
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2MoSe4
_chemical_formula_sum 'Re4 Mo2 Se8'
_cell_volume 303.60455755
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54607200 0.41408800 0.23700100 1.0
Re Re1 1 0.76370000 0.45441000 0.58618700 1.0
Re Re2 1 0.58455700 0.76391500 0.45324300 1.0
Re Re3 1 0.45336000 0.58634100 0.76459600 1.0
Mo Mo4 1 0.23442800 0.54476000 0.41346800 1.0
Mo Mo5 1 0.41304500 0.23519700 0.54736700 1.0
Se Se6 1 0.37148700 0.73245200 0.12517800 1.0
Se Se7 1 0.12544500 0.37066600 0.73622300 1.0
Se Se8 1 0.73666300 0.12785500 0.36852500 1.0
Se Se9 1 0.63046400 0.27000800 0.87554100 1.0
Se Se10 1 0.86973700 0.62989900 0.26796700 1.0
Se Se11 1 0.26999400 0.87206000 0.62983100 1.0
Se Se12 1 0.21511000 0.21203400 0.20952100 1.0
Se Se13 1 0.78593800 0.78631500 0.78535400 1.0
|
[
[
3.7367095428323824,
3.043858685992091,
4.712888350268158
],
[
3.5623298934925187,
1.5845328058633328,
2.469340405359882
],
[
1.4023809829665668,
2.7857937472123604,
3.412232965245862
],
[
2.537707836374951,
3.665548087165182,
1.1884237429824471
],
[
2.7199709401583805,
5.133618067077459,
3.4439965586414316
],
[
4.880076104013257,
3.935884270273012,
2.494424683579514
],
[
1.5192376593836048,
4.214555511686759,
5.518983173366325
],
[
3.8417719162412856,
5.86441425320274,
1.1542086807637242
],
[
5.745316045652244,
1.765832058813511,
3.793708459433728
],
[
4.742646736226773,
2.4779598601248947,
0.39012329291680264
],
[
2.4298438372857665,
0.8734913114268955,
4.727886392311775
],
[
0.5357649843455041,
4.895126768840746,
2.1322982976804594
],
[
4.947864599142639,
5.263156809115834,
4.676798573563351
],
[
1.3412515314391347,
1.4354137176839474,
1.269648545894208
]
] |
[
[
6.721665961584726,
0,
-0.39898811087676744
],
[
-0.44411273164829634,
6.7055979934969665,
-0.4247448485871854
],
[
0,
0,
6.73587233
]
] |
[
75,
75,
75,
75,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.735203
| 1.0564
| 0
| 1
| 1
|
[
"Mo",
"Re",
"Se"
] |
mp-760007
|
mp-760007
|
Hf3N2O3
|
# generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64570259
_cell_length_b 5.64570259
_cell_length_c 10.56948300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.05897494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N2O3
_chemical_formula_sum 'Hf6 N4 O6'
_cell_volume 225.16643369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80811900 0.19188100 0.25000000 1
Hf Hf1 1 0.85606200 0.14393800 0.94333400 1
Hf Hf2 1 0.85606200 0.14393800 0.55666600 1
Hf Hf3 1 0.19188100 0.80811900 0.75000000 1
Hf Hf4 1 0.14393800 0.85606200 0.05666600 1
Hf Hf5 1 0.14393800 0.85606200 0.44333400 1
N N6 1 0.69965600 0.30034400 0.42105300 1
N N7 1 0.69965600 0.30034400 0.07894700 1
N N8 1 0.30034400 0.69965600 0.57894700 1
N N9 1 0.30034400 0.69965600 0.92105300 1
O O10 1 0.75224800 0.24775200 0.75000000 1
O O11 1 0.95653000 0.04347000 0.11597300 1
O O12 1 0.95653000 0.04347000 0.38402700 1
O O13 1 0.24775200 0.75224800 0.25000000 1
O O14 1 0.04347000 0.95653000 0.88402700 1
O O15 1 0.04347000 0.95653000 0.61597300 1
|
# generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04105200
_cell_length_b 10.54351600
_cell_length_c 10.56948300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N2O3
_chemical_formula_sum 'Hf12 N8 O12'
_cell_volume 450.33286749
_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 0.19188100 0.75000000 1.0
Hf Hf1 1 0.00000000 0.14393800 0.44333400 1.0
Hf Hf2 1 0.00000000 0.14393800 0.05666600 1.0
Hf Hf3 1 0.50000000 0.30811900 0.25000000 1.0
Hf Hf4 1 0.50000000 0.35606200 0.55666600 1.0
Hf Hf5 1 0.50000000 0.35606200 0.94333400 1.0
Hf Hf6 1 0.50000000 0.69188100 0.75000000 1.0
Hf Hf7 1 0.50000000 0.64393800 0.44333400 1.0
Hf Hf8 1 0.50000000 0.64393800 0.05666600 1.0
Hf Hf9 1 0.00000000 0.80811900 0.25000000 1.0
Hf Hf10 1 0.00000000 0.85606200 0.55666600 1.0
Hf Hf11 1 0.00000000 0.85606200 0.94333400 1.0
N N12 1 0.00000000 0.30034400 0.92105300 1.0
N N13 1 0.00000000 0.30034400 0.57894700 1.0
N N14 1 0.50000000 0.19965600 0.07894700 1.0
N N15 1 0.50000000 0.19965600 0.42105300 1.0
N N16 1 0.50000000 0.80034400 0.92105300 1.0
N N17 1 0.50000000 0.80034400 0.57894700 1.0
N N18 1 0.00000000 0.69965600 0.07894700 1.0
N N19 1 0.00000000 0.69965600 0.42105300 1.0
O O20 1 0.00000000 0.24775200 0.25000000 1.0
O O21 1 0.00000000 0.04347000 0.61597300 1.0
O O22 1 0.00000000 0.04347000 0.88402700 1.0
O O23 1 0.50000000 0.25224800 0.75000000 1.0
O O24 1 0.50000000 0.45653000 0.38402700 1.0
O O25 1 0.50000000 0.45653000 0.11597300 1.0
O O26 1 0.50000000 0.74775200 0.25000000 1.0
O O27 1 0.50000000 0.54347000 0.61597300 1.0
O O28 1 0.50000000 0.54347000 0.88402700 1.0
O O29 1 0.00000000 0.75224800 0.75000000 1.0
O O30 1 0.00000000 0.95653000 0.38402700 1.0
O O31 1 0.00000000 0.95653000 0.11597300 1.0
|
[
[
-5.039330174081446e-16,
2.023100393833494,
7.92711225
],
[
-1.814424750460668e-16,
1.5176126061861532,
0.5989303236780003
],
[
-1.814424750460668e-16,
1.5176126061861532,
4.685811176322001
],
[
2.0205260002394905,
3.2486576067853625,
2.6423707500000013
],
[
2.0205260002394905,
3.754145394432701,
9.970552676322
],
[
2.0205260002394905,
3.754145394432701,
5.883671823678001
],
[
-3.201841866465766e-16,
3.1666817698757397,
6.119170474401002
],
[
-3.201841866465766e-16,
3.1666817698757397,
9.735054025599
],
[
2.0205260002394914,
2.105076230743116,
4.450312525599002
],
[
2.0205260002394914,
2.105076230743116,
0.8344289744010019
],
[
-4.838538077924508e-16,
2.6121771763386454,
2.6423707500000004
],
[
1.013457979985045e-16,
0.45832664057380396,
9.343708348041
],
[
1.013457979985045e-16,
0.45832664057380396,
6.510516151959
],
[
2.0205260002394914,
2.65958082428021,
7.927112250000001
],
[
2.020526000239491,
4.813431360045051,
1.2257746519590025
],
[
2.020526000239491,
4.813431360045051,
4.058966848041003
]
] |
[
[
4.041052000478984,
0,
1.1447368648065931e-15
],
[
-2.020526000239493,
5.271758000618855,
3.4569958028907113e-16
],
[
0,
0,
10.569483
]
] |
[
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.107988
| 3.3073
| 0.003783
| 63
| 63
|
[
"Hf",
"N",
"O"
] |
mp-3471
|
mp-3471
|
La2Ni5B4
|
# generated using pymatgen
data_La2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53779951
_cell_length_b 5.53779951
_cell_length_c 6.81221519
_cell_angle_alpha 59.36422906
_cell_angle_beta 59.36422906
_cell_angle_gamma 55.20463364
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni5B4
_chemical_formula_sum 'La2 Ni5 B4'
_cell_volume 140.35717309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27519100 0.27519100 0.64672100 1
La La1 1 0.72480900 0.72480900 0.35327900 1
Ni Ni2 1 0.17455400 0.67178900 0.87421400 1
Ni Ni3 1 0.82544600 0.32821100 0.12578600 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.67178900 0.17455400 0.87421400 1
Ni Ni6 1 0.32821100 0.82544600 0.12578600 1
B B7 1 0.40246100 0.40246100 0.13608700 1
B B8 1 0.59753900 0.59753900 0.86391300 1
B B9 1 0.77786800 0.77786800 0.84076900 1
B B10 1 0.22213200 0.22213200 0.15923100 1
|
# generated using pymatgen
data_La2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81502800
_cell_length_b 5.13167800
_cell_length_c 6.81221519
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10140315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni5B4
_chemical_formula_sum 'La4 Ni10 B8'
_cell_volume 280.71434618
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27519100 0.00000000 0.35327900 1.0
La La1 1 0.72480900 0.00000000 0.64672100 1.0
La La2 1 0.77519100 0.50000000 0.35327900 1.0
La La3 1 0.22480900 0.50000000 0.64672100 1.0
Ni Ni4 1 0.42317150 0.24861750 0.12578600 1.0
Ni Ni5 1 0.57682850 0.75138250 0.87421400 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.42317150 0.75138250 0.12578600 1.0
Ni Ni8 1 0.57682850 0.24861750 0.87421400 1.0
Ni Ni9 1 0.92317150 0.74861750 0.12578600 1.0
Ni Ni10 1 0.07682850 0.25138250 0.87421400 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni12 1 0.92317150 0.25138250 0.12578600 1.0
Ni Ni13 1 0.07682850 0.74861750 0.87421400 1.0
B B14 1 0.90246100 0.50000000 0.86391300 1.0
B B15 1 0.09753900 0.50000000 0.13608700 1.0
B B16 1 0.27786800 0.50000000 0.15923100 1.0
B B17 1 0.72213200 0.50000000 0.84076900 1.0
B B18 1 0.40246100 0.00000000 0.86391300 1.0
B B19 1 0.59753900 0.00000000 0.13608700 1.0
B B20 1 0.77786800 0.00000000 0.15923100 1.0
B B21 1 0.22213200 0.00000000 0.84076900 1.0
|
[
[
2.87797788566387,
3.8794602359126102,
6.08074085461497
],
[
3.778469126282536,
0.952367801696958,
4.09412527845619
],
[
3.6938971553020337,
1.3502205223137314,
7.3710143899867395
],
[
2.9625498566443715,
3.481607515295838,
2.803851743084422
],
[
0.9912560933543738,
2.4159140188047847,
4.028134674874159
],
[
1.369853172474987,
1.3502205223137314,
6.317573918431206
],
[
5.2865938394714185,
3.481607515295838,
3.8572922146399553
],
[
1.9980268601061086,
0.28503436776662566,
1.8070508967840964
],
[
4.658420151840296,
4.546793669842942,
8.367815236287065
],
[
4.8321405267557624,
2.9159840615571877,
7.984562643551015
],
[
1.8243064851906432,
1.9158439760523824,
2.1903034895201463
]
] |
[
[
4.673934825237658,
0,
2.1185967833228423
],
[
1.9825121867087476,
4.8318280376095695,
1.8412785388087287
],
[
0,
0,
6.21499081093959
]
] |
[
57,
57,
28,
28,
28,
28,
28,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.476319
| 0
| 0
| 12
| 12
|
[
"B",
"La",
"Ni"
] |
mp-4441
|
mp-4441
|
Ca(CuGe)2
|
# generated using pymatgen
data_Ca(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91865860
_cell_length_b 5.91865860
_cell_length_c 5.91865860
_cell_angle_alpha 138.97432523
_cell_angle_beta 138.97432523
_cell_angle_gamma 59.41400300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CuGe)2
_chemical_formula_sum 'Ca1 Cu2 Ge2'
_cell_volume 88.45168114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.37835300 0.37835300 0.00000000 1
Ge Ge4 1 0.62164700 0.62164700 0.00000000 1
|
# generated using pymatgen
data_Ca(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14800000
_cell_length_b 4.14800000
_cell_length_c 10.28155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CuGe)2
_chemical_formula_sum 'Ca2 Cu4 Ge4'
_cell_volume 176.90336242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.62164700 1.0
Ge Ge7 1 0.50000000 0.50000000 0.87835300 1.0
Ge Ge8 1 0.50000000 0.50000000 0.12164700 1.0
Ge Ge9 1 0.00000000 0.00000000 0.37835300 1.0
|
[
[
0,
0,
0
],
[
0.5633796015905898,
2.885054925354905,
1.5057985953294393
],
[
2.777786979840938,
0.9616849751183019,
1.5057985949645212
],
[
1.264140399584363,
1.4554255815637391,
3.3787890690250904
],
[
2.0770261818471645,
2.3913143189094677,
-0.3671918787311308
]
] |
[
[
3.8849906689661124,
0,
-1.4535307052179376
],
[
-0.5438240875345844,
3.8467399004732066,
-1.4535307044881016
],
[
0,
0,
5.9186586
]
] |
[
20,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.37307
| 0
| 0
| 139
| 139
|
[
"Ca",
"Cu",
"Ge"
] |
mp-1113517
|
mp-1113517
|
Cs2KAsF6
|
# generated using pymatgen
data_Cs2KAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65468374
_cell_length_b 6.65468374
_cell_length_c 6.65468374
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KAsF6
_chemical_formula_sum 'Cs2 K1 As1 F6'
_cell_volume 208.38538876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77850000 0.22150000 0.22150000 1
F F5 1 0.22150000 0.22150000 0.77850000 1
F F6 1 0.22150000 0.77850000 0.77850000 1
F F7 1 0.22150000 0.77850000 0.22150000 1
F F8 1 0.77850000 0.22150000 0.77850000 1
F F9 1 0.77850000 0.77850000 0.22150000 1
|
# generated using pymatgen
data_Cs2KAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41114400
_cell_length_b 9.41114400
_cell_length_c 9.41114400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KAsF6
_chemical_formula_sum 'Cs8 K4 As4 F24'
_cell_volume 833.54155460
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22150000 0.00000000 1.0
F F17 1 0.72150000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77850000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72150000 1.0
F F20 1 0.00000000 0.50000000 0.27850000 1.0
F F21 1 0.77850000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72150000 0.50000000 1.0
F F23 1 0.72150000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27850000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22150000 1.0
F F26 1 0.00000000 0.00000000 0.77850000 1.0
F F27 1 0.77850000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22150000 0.50000000 1.0
F F29 1 0.22150000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77850000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22150000 1.0
F F32 1 0.50000000 0.50000000 0.77850000 1.0
F F33 1 0.27850000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72150000 0.00000000 1.0
F F35 1 0.22150000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27850000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72150000 1.0
F F38 1 0.50000000 0.00000000 0.27850000 1.0
F F39 1 0.27850000 0.50000000 0.00000000 1.0
|
[
[
1.9210417243304123,
1.3583816302163325,
3.3273418699999997
],
[
5.763125172991238,
4.075144890649,
9.982025609999997
],
[
3.842083448660825,
2.7167632604326664,
6.6546837399999985
],
[
0,
0,
0
],
[
2.7720632082087846,
4.2300003964936606,
4.80135431841
],
[
1.7020429677567457,
1.2035261243716713,
6.654683739999999
],
[
4.912103689112865,
1.2035261243716702,
8.508013161589998
],
[
2.7720632082087846,
4.2300003964936606,
8.508013161589998
],
[
4.912103689112865,
1.2035261243716702,
4.80135431841
],
[
5.982123929564905,
4.230000396493661,
6.654683739999999
]
] |
[
[
5.763125172991239,
0,
3.3273418699999993
],
[
1.9210417243304116,
5.433526520865333,
3.327341869999999
],
[
0,
0,
6.654683739999999
]
] |
[
55,
55,
19,
33,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.807521
| 4.6692
| 0
| 225
| 225
|
[
"As",
"Cs",
"F",
"K"
] |
mp-1114657
|
mp-1114657
|
KRb2GaCl6
|
# generated using pymatgen
data_KRb2GaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61489232
_cell_length_b 7.61489232
_cell_length_c 7.61489232
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2GaCl6
_chemical_formula_sum 'K1 Rb2 Ga1 Cl6'
_cell_volume 312.23120290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77767300 0.22232700 0.22232700 1
Cl Cl5 1 0.22232700 0.22232700 0.77767300 1
Cl Cl6 1 0.22232700 0.77767300 0.77767300 1
Cl Cl7 1 0.22232700 0.77767300 0.22232700 1
Cl Cl8 1 0.77767300 0.22232700 0.77767300 1
Cl Cl9 1 0.77767300 0.77767300 0.22232700 1
|
# generated using pymatgen
data_KRb2GaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76908399
_cell_length_b 10.76908399
_cell_length_c 10.76908399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2GaCl6
_chemical_formula_sum 'K4 Rb8 Ga4 Cl24'
_cell_volume 1248.92480986
_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 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22232700 0.00000000 1.0
Cl Cl17 1 0.72232700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77767300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72232700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27767300 1.0
Cl Cl21 1 0.77767300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72232700 0.50000000 1.0
Cl Cl23 1 0.72232700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27767300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22232700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77767300 1.0
Cl Cl27 1 0.77767300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22232700 0.50000000 1.0
Cl Cl29 1 0.22232700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77767300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22232700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77767300 1.0
Cl Cl33 1 0.27767300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72232700 0.00000000 1.0
Cl Cl35 1 0.22232700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27767300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72232700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27767300 1.0
Cl Cl39 1 0.27767300 0.50000000 0.00000000 1.0
|
[
[
4.396460130802015,
3.1087667717063985,
7.614892320000001
],
[
2.198230065401008,
1.5543833858532004,
3.8074461600000027
],
[
6.594690196203023,
4.663150157559599,
11.42233848
],
[
0,
0,
0
],
[
3.1756818569018272,
4.835207963306461,
5.50044232482864
],
[
1.954903583001639,
1.3823255801063377,
7.61489232
],
[
5.617238404702202,
1.3823255801063377,
9.72934231517136
],
[
3.1756818569018272,
4.835207963306461,
9.72934231517136
],
[
5.617238404702202,
1.3823255801063377,
5.50044232482864
],
[
6.83801667860239,
4.835207963306461,
7.61489232
]
] |
[
[
6.594690196203022,
0,
3.8074461599999996
],
[
2.1982300654010087,
6.217533543412799,
3.807446159999999
],
[
0,
0,
7.61489232
]
] |
[
19,
37,
37,
31,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.975367
| 3.4389
| 0.071035
| 225
| 225
|
[
"Cl",
"Ga",
"K",
"Rb"
] |
mp-1094621
|
mp-1094621
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78003599
_cell_length_b 5.78003599
_cell_length_c 5.07878613
_cell_angle_alpha 68.57493770
_cell_angle_beta 68.57493770
_cell_angle_gamma 29.72229952
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg2 Ga2'
_cell_volume 77.88587524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62230400 0.62230400 0.71049300 1
Mg Mg1 1 0.37769600 0.37769600 0.28950700 1
Ga Ga2 1 0.87442200 0.87442200 0.78922100 1
Ga Ga3 1 0.12557800 0.12557800 0.21077900 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17339000
_cell_length_b 2.96489800
_cell_length_c 5.07878613
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.20524499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg4 Ga4'
_cell_volume 155.77175032
_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 0.12230400 0.50000000 0.28950700 1.0
Mg Mg1 1 0.37769600 0.00000000 0.71049300 1.0
Mg Mg2 1 0.62230400 0.00000000 0.28950700 1.0
Mg Mg3 1 0.87769600 0.50000000 0.71049300 1.0
Ga Ga4 1 0.37442200 0.50000000 0.21077900 1.0
Ga Ga5 1 0.12557800 0.00000000 0.78922100 1.0
Ga Ga6 1 0.87442200 0.00000000 0.21077900 1.0
Ga Ga7 1 0.62557800 0.50000000 0.78922100 1.0
|
[
[
0.7326079644802845,
3.3408254747490314,
2.7608755864956853
],
[
1.6408311961387279,
1.361297522590888,
0.40353149850474385
],
[
-0.028648837197967236,
3.711014214083608,
-0.10796480387360925
],
[
2.40208799781698,
0.9911087832563108,
3.2723718888740367
]
] |
[
[
2.8657227831542937,
0,
-0.7604295337321704
],
[
-0.49228362253528146,
4.702122997339919,
-1.8551993712674022
],
[
0,
0,
5.78003599
]
] |
[
12,
12,
31,
31
] |
[
1,
1,
1
] | -0.10167
| 0
| 0.046648
| 12
| 12
|
[
"Ga",
"Mg"
] |
mp-9325
|
mp-9325
|
Sr3MnN3
|
# generated using pymatgen
data_Sr3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73377285
_cell_length_b 7.73377285
_cell_length_c 5.26876200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000727
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3MnN3
_chemical_formula_sum 'Sr6 Mn2 N6'
_cell_volume 272.91160612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63916700 0.72454200 0.75000000 1
Sr Sr1 1 0.91462500 0.63916700 0.25000000 1
Sr Sr2 1 0.72454200 0.08537500 0.25000000 1
Sr Sr3 1 0.27545800 0.91462500 0.75000000 1
Sr Sr4 1 0.08537500 0.36083300 0.75000000 1
Sr Sr5 1 0.36083300 0.27545800 0.25000000 1
Mn Mn6 1 0.33333300 0.66666700 0.25000000 1
Mn Mn7 1 0.66666700 0.33333300 0.75000000 1
N N8 1 0.87920300 0.56869300 0.75000000 1
N N9 1 0.31051100 0.87920300 0.25000000 1
N N10 1 0.56869300 0.68948900 0.25000000 1
N N11 1 0.43130700 0.31051100 0.75000000 1
N N12 1 0.68948900 0.12079700 0.75000000 1
N N13 1 0.12079700 0.43130700 0.25000000 1
|
# generated using pymatgen
data_Sr3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73377285
_cell_length_b 7.73377285
_cell_length_c 5.26876200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3MnN3
_chemical_formula_sum 'Sr6 Mn2 N6'
_cell_volume 272.91162614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63916700 0.72454200 0.75000000 1.0
Sr Sr1 1 0.91462500 0.63916700 0.25000000 1.0
Sr Sr2 1 0.72454200 0.08537500 0.25000000 1.0
Sr Sr3 1 0.27545800 0.91462500 0.75000000 1.0
Sr Sr4 1 0.08537500 0.36083300 0.75000000 1.0
Sr Sr5 1 0.36083300 0.27545800 0.25000000 1.0
Mn Mn6 1 0.33333333 0.66666667 0.25000000 1.0
Mn Mn7 1 0.66666667 0.33333333 0.75000000 1.0
N N8 1 0.87920300 0.56869300 0.75000000 1.0
N N9 1 0.31051000 0.87920300 0.25000000 1.0
N N10 1 0.56869300 0.68949000 0.25000000 1.0
N N11 1 0.43130700 0.31051000 0.75000000 1.0
N N12 1 0.68949000 0.12079700 0.75000000 1.0
N N13 1 0.12079700 0.43130700 0.25000000 1.0
|
[
[
1.3171905000000008,
2.4167307120761983,
-0.735029065675333
],
[
3.9515715,
0.5718112937106804,
5.273307892304852
],
[
3.951571500000001,
1.8449194183655202,
1.7254358920198127
],
[
1.3171905000000017,
4.8527238461812345,
2.1414513828136066
],
[
1.3171905000000024,
6.1258319708360744,
-1.4064206174714315
],
[
3.951571500000002,
4.280912552470555,
4.601916340508754
],
[
3.951571500000002,
4.465095509697837,
5.665556141466264e-7
],
[
1.3171905000000008,
2.2325477548489197,
3.8668867082778053
],
[
1.3171905000000002,
0.809055213427456,
4.8652508655231
],
[
3.951571500000002,
4.617951356829077,
1.7319596812761704
],
[
3.951571500000001,
2.888740423501867,
-0.7336059915797724
],
[
1.3171905000000015,
3.8089028410448877,
4.600493266413192
],
[
1.3171905000000008,
2.0796919077176774,
2.134927593557249
],
[
3.9515715000000022,
5.888588051119299,
-0.9983635906896807
]
] |
[
[
5.268762,
0,
3.2261862593846034e-16
],
[
2.564238735922261e-15,
6.697643264546754,
-3.8668855751665783
],
[
0,
0,
7.73377285
]
] |
[
38,
38,
38,
38,
38,
38,
25,
25,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.872376
| 0
| 0
| 176
| 176
|
[
"Sr",
"Mn",
"N"
] |
mp-1211308
|
mp-1211308
|
Nd12InNi6
|
# generated using pymatgen
data_Nd12InNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73006954
_cell_length_b 8.73006954
_cell_length_c 8.73006954
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12InNi6
_chemical_formula_sum 'Nd12 In1 Ni6'
_cell_volume 512.19014605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81398600 0.69313000 0.50711700 1
Nd Nd1 1 0.18601400 0.30687000 0.49288300 1
Nd Nd2 1 0.18601400 0.69313000 0.87914400 1
Nd Nd3 1 0.81398600 0.30687000 0.12085600 1
Nd Nd4 1 0.69313000 0.50711700 0.81398600 1
Nd Nd5 1 0.30687000 0.49288300 0.18601400 1
Nd Nd6 1 0.69313000 0.87914400 0.18601400 1
Nd Nd7 1 0.30687000 0.12085600 0.81398600 1
Nd Nd8 1 0.50711700 0.81398600 0.69313000 1
Nd Nd9 1 0.49288300 0.18601400 0.30687000 1
Nd Nd10 1 0.12085600 0.81398600 0.30687000 1
Nd Nd11 1 0.87914400 0.18601400 0.69313000 1
In In12 1 0.00000000 0.00000000 0.00000000 1
Ni Ni13 1 0.87842200 0.37842200 0.50000000 1
Ni Ni14 1 0.12157800 0.62157800 0.50000000 1
Ni Ni15 1 0.37842200 0.50000000 0.87842200 1
Ni Ni16 1 0.62157800 0.50000000 0.12157800 1
Ni Ni17 1 0.50000000 0.87842200 0.37842200 1
Ni Ni18 1 0.50000000 0.12157800 0.62157800 1
|
# generated using pymatgen
data_Nd12InNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08061600
_cell_length_b 10.08061600
_cell_length_c 10.08061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12InNi6
_chemical_formula_sum 'Nd24 In2 Ni12'
_cell_volume 1024.38029164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31398650 0.50000000 0.19313050 1.0
Nd Nd1 1 0.18601350 0.00000000 0.30686950 1.0
Nd Nd2 1 0.18601350 0.00000000 0.69313050 1.0
Nd Nd3 1 0.31398650 0.50000000 0.80686950 1.0
Nd Nd4 1 0.50000000 0.19313050 0.31398650 1.0
Nd Nd5 1 0.00000000 0.30686950 0.18601350 1.0
Nd Nd6 1 0.00000000 0.69313050 0.18601350 1.0
Nd Nd7 1 0.50000000 0.80686950 0.31398650 1.0
Nd Nd8 1 0.19313050 0.31398650 0.50000000 1.0
Nd Nd9 1 0.30686950 0.18601350 0.00000000 1.0
Nd Nd10 1 0.80686950 0.31398650 0.50000000 1.0
Nd Nd11 1 0.69313050 0.18601350 0.00000000 1.0
Nd Nd12 1 0.81398650 0.00000000 0.69313050 1.0
Nd Nd13 1 0.68601350 0.50000000 0.80686950 1.0
Nd Nd14 1 0.68601350 0.50000000 0.19313050 1.0
Nd Nd15 1 0.81398650 0.00000000 0.30686950 1.0
Nd Nd16 1 0.00000000 0.69313050 0.81398650 1.0
Nd Nd17 1 0.50000000 0.80686950 0.68601350 1.0
Nd Nd18 1 0.50000000 0.19313050 0.68601350 1.0
Nd Nd19 1 0.00000000 0.30686950 0.81398650 1.0
Nd Nd20 1 0.69313050 0.81398650 0.00000000 1.0
Nd Nd21 1 0.80686950 0.68601350 0.50000000 1.0
Nd Nd22 1 0.30686950 0.81398650 0.00000000 1.0
Nd Nd23 1 0.19313050 0.68601350 0.50000000 1.0
In In24 1 0.00000000 0.00000000 0.00000000 1.0
In In25 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni26 1 0.50000000 0.37842200 0.00000000 1.0
Ni Ni27 1 0.00000000 0.12157800 0.50000000 1.0
Ni Ni28 1 0.37842200 0.00000000 0.50000000 1.0
Ni Ni29 1 0.12157800 0.50000000 0.00000000 1.0
Ni Ni30 1 0.00000000 0.50000000 0.37842200 1.0
Ni Ni31 1 0.50000000 0.00000000 0.12157800 1.0
Ni Ni32 1 0.00000000 0.87842200 0.50000000 1.0
Ni Ni33 1 0.50000000 0.62157800 0.00000000 1.0
Ni Ni34 1 0.87842200 0.50000000 0.00000000 1.0
Ni Ni35 1 0.62157800 0.00000000 0.50000000 1.0
Ni Ni36 1 0.50000000 0.00000000 0.87842200 1.0
Ni Ni37 1 0.00000000 0.50000000 0.62157800 1.0
|
[
[
3.2912988966400434,
1.3259140440032167,
0.7033846123450532
],
[
0.8240953521343196,
5.802157886470548,
2.2066385670098385
],
[
-2.3551331283230996,
5.802150758398617,
-0.041415449528582435
],
[
6.470527377097461,
1.3259211720751467,
2.9514386288834746
],
[
-1.3214654394641945,
4.940687625241211,
5.116655927299806
],
[
5.436859688238556,
2.1873843052325537,
-2.2066327479449135
],
[
3.8472433903127214,
4.940680497169281,
0.041415449294685776
],
[
0.26815085846164016,
2.1873914333044837,
2.868607730060206
],
[
2.028411978912903,
0.8614702612293368,
5.861470539649337
],
[
2.0869822698614593,
6.2666016692444275,
-2.951447360294445
],
[
3.6180241614444877,
3.6147593250941332,
3.6134107023170188
],
[
0.4973700873298743,
3.513312605379631,
-0.7033875229621259
],
[
0,
0,
0
],
[
0.5003414019774892,
6.261455201310625,
-0.7075895964345114
],
[
3.6150528467968726,
0.8666167291631395,
3.6176127757894037
],
[
-1.557355722409692,
4.430652694400021,
2.202433583888042
],
[
5.6727499711840546,
2.6974192360737432,
0.7075895954668492
],
[
3.05837992834216,
3.564035965236883,
-2.2024335841233356
],
[
1.0570143204322027,
3.564035965236882,
5.112456763478229
]
] |
[
[
8.230788497548724,
0,
-2.9100231812902146
],
[
-4.115394248774362,
7.128071930473764,
-2.9100231793548934
],
[
0,
0,
8.73006954
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
49,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.274747
| 0
| 0
| 204
| 204
|
[
"In",
"Nd",
"Ni"
] |
mp-771644
|
mp-771644
|
Li3Cu5O8
|
# generated using pymatgen
data_Li3Cu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88255631
_cell_length_b 5.88255631
_cell_length_c 5.88255648
_cell_angle_alpha 59.97269563
_cell_angle_beta 59.97269563
_cell_angle_gamma 59.97269139
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu5O8
_chemical_formula_sum 'Li3 Cu5 O8'
_cell_volume 143.85146745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.74316300 0.74316300 0.74316300 1
O O9 1 0.73820400 0.25002400 0.25002400 1
O O10 1 0.25002400 0.25002400 0.73820400 1
O O11 1 0.25002400 0.73820400 0.25002400 1
O O12 1 0.74997600 0.26179600 0.74997600 1
O O13 1 0.74997600 0.74997600 0.26179600 1
O O14 1 0.26179600 0.74997600 0.74997600 1
O O15 1 0.25683700 0.25683700 0.25683700 1
|
# generated using pymatgen
data_Li3Cu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88012823
_cell_length_b 5.88012823
_cell_length_c 14.41223431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu5O8
_chemical_formula_sum 'Li9 Cu15 O24'
_cell_volume 431.55439157
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.16666667 0.33333333 0.83333333 1.0
Li Li1 1 0.16666667 0.83333333 0.83333333 1.0
Li Li2 1 0.66666667 0.83333333 0.83333333 1.0
Li Li3 1 0.83333333 0.66666667 0.16666667 1.0
Li Li4 1 0.83333333 0.16666667 0.16666667 1.0
Li Li5 1 0.33333333 0.16666667 0.16666667 1.0
Li Li6 1 0.50000000 0.00000000 0.50000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Li Li8 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu9 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu15 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu16 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu17 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu18 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu19 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu20 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu21 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu22 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu23 1 0.83333333 0.16666667 0.66666667 1.0
O O24 1 0.00000000 0.00000000 0.74316300 1.0
O O25 1 0.99212000 0.49606000 0.74608400 1.0
O O26 1 0.50394000 0.00788000 0.74608400 1.0
O O27 1 0.50394000 0.49606000 0.74608400 1.0
O O28 1 0.82939333 0.17060667 0.92058267 1.0
O O29 1 0.82939333 0.65878667 0.92058267 1.0
O O30 1 0.34121333 0.17060667 0.92058267 1.0
O O31 1 0.33333333 0.66666667 0.92350367 1.0
O O32 1 0.66666667 0.33333333 0.07649633 1.0
O O33 1 0.65878667 0.82939333 0.07941733 1.0
O O34 1 0.17060667 0.34121333 0.07941733 1.0
O O35 1 0.17060667 0.82939333 0.07941733 1.0
O O36 1 0.49606000 0.50394000 0.25391600 1.0
O O37 1 0.49606000 0.99212000 0.25391600 1.0
O O38 1 0.00788000 0.50394000 0.25391600 1.0
O O39 1 0.00000000 0.00000000 0.25683700 1.0
O O40 1 0.33333333 0.66666667 0.40982967 1.0
O O41 1 0.32545333 0.16272667 0.41275067 1.0
O O42 1 0.83727333 0.67454667 0.41275067 1.0
O O43 1 0.83727333 0.16272667 0.41275067 1.0
O O44 1 0.16272667 0.83727333 0.58724933 1.0
O O45 1 0.16272667 0.32545333 0.58724933 1.0
O O46 1 0.67454667 0.83727333 0.58724933 1.0
O O47 1 0.66666667 0.33333333 0.59017033 1.0
|
[
[
0,
0,
2.94127824
],
[
4.245135035447986,
4.801434656580849,
7.34955458441121
],
[
0.8493072787934844,
2.4007173282904244,
4.41070368813707
],
[
3.395827756654502,
2.4007173282904244,
5.88012913627414
],
[
0,
0,
0
],
[
4.245135035447986,
4.801434656580849,
4.40827634441121
],
[
3.395827756654502,
2.4007173282904244,
2.9388508962741398
],
[
0.8493072787934844,
2.4007173282904244,
1.46942544813707
],
[
5.04730708623726,
3.5682485836885927,
8.900664973216836
],
[
2.527306532782377,
3.5444382692266094,
7.385280377050241
],
[
1.6980768780595705,
1.2004738985769703,
5.95059214650713
],
[
4.184397611823953,
1.2004738985769703,
7.38528037705024
],
[
2.6072579014850503,
3.6009607580038785,
4.374977895498039
],
[
5.093578635249433,
3.6009607580038785,
5.809666126041148
],
[
4.264348980526627,
1.2569963873542398,
4.37497789549804
],
[
1.7443484270717449,
1.2331860728922555,
2.8595932993314426
]
] |
[
[
5.093040955722035,
0,
2.9388508962741398
],
[
1.6986145575869689,
4.801434656580849,
2.93885089627414
],
[
0,
0,
5.88255648
]
] |
[
3,
3,
3,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.244906
| 0
| 0.078729
| 166
| 166
|
[
"Cu",
"Li",
"O"
] |
mp-1922
|
mp-1922
|
RuSe2
|
# generated using pymatgen
data_RuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00849100
_cell_length_b 6.00849100
_cell_length_c 6.00849100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuSe2
_chemical_formula_sum 'Ru4 Se8'
_cell_volume 216.91832636
_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
Ru Ru0 1 0.00000000 0.50000000 0.50000000 1
Ru Ru1 1 0.50000000 0.50000000 0.00000000 1
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.37924800 0.12075200 0.87924800 1
Se Se5 1 0.12075200 0.87924800 0.37924800 1
Se Se6 1 0.87924800 0.37924800 0.12075200 1
Se Se7 1 0.62075200 0.62075200 0.62075200 1
Se Se8 1 0.37924800 0.37924800 0.37924800 1
Se Se9 1 0.12075200 0.62075200 0.87924800 1
Se Se10 1 0.87924800 0.12075200 0.62075200 1
Se Se11 1 0.62075200 0.87924800 0.12075200 1
|
# generated using pymatgen
data_RuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00849100
_cell_length_b 6.00849100
_cell_length_c 6.00849100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuSe2
_chemical_formula_sum 'Ru4 Se8'
_cell_volume 216.91832636
_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
Ru Ru0 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.37924800 0.12075200 0.87924800 1.0
Se Se5 1 0.12075200 0.87924800 0.37924800 1.0
Se Se6 1 0.87924800 0.37924800 0.12075200 1.0
Se Se7 1 0.62075200 0.62075200 0.62075200 1.0
Se Se8 1 0.37924800 0.37924800 0.37924800 1.0
Se Se9 1 0.12075200 0.62075200 0.87924800 1.0
Se Se10 1 0.87924800 0.12075200 0.62075200 1.0
Se Se11 1 0.62075200 0.87924800 0.12075200 1.0
|
[
[
-1.8395698177139198e-16,
3.0042455,
3.0042455
],
[
3.0042455,
3.0042455,
3.6791396354278396e-16
],
[
3.0042455,
0,
3.0042455
],
[
0,
0,
0
],
[
2.278708194768,
0.725537305232,
5.2829536947680005
],
[
0.7255373052319997,
5.2829536947680005,
2.2787081947680004
],
[
5.2829536947680005,
2.278708194768,
0.7255373052320004
],
[
3.7297828052319995,
3.729782805232,
3.7297828052320003
],
[
2.278708194768,
2.278708194768,
2.2787081947680004
],
[
0.7255373052319998,
3.729782805232,
5.2829536947680005
],
[
5.2829536947680005,
0.725537305232,
3.7297828052320003
],
[
3.7297828052319995,
5.2829536947680005,
0.7255373052320006
]
] |
[
[
6.008491,
0,
3.6791396354278396e-16
],
[
-3.6791396354278396e-16,
6.008491,
3.6791396354278396e-16
],
[
0,
0,
6.008491
]
] |
[
44,
44,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.739566
| 0.4791
| 0
| 205
| 205
|
[
"Ru",
"Se"
] |
mp-1518258
|
mp-1518258
|
BaNaNdWO6
|
# generated using pymatgen
data_BaNaNdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06506987
_cell_length_b 6.06506987
_cell_length_c 6.06506987
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaNdWO6
_chemical_formula_sum 'Ba1 Na1 Nd1 W1 O6'
_cell_volume 157.75837572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Nd Nd2 1 0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72801653 0.27198347 0.27198347 1
O O5 1 0.27198347 0.72801653 0.72801653 1
O O6 1 0.72801653 0.27198347 0.72801653 1
O O7 1 0.27198347 0.72801653 0.27198347 1
O O8 1 0.72801653 0.72801653 0.27198347 1
O O9 1 0.27198347 0.27198347 0.72801653 1
|
# generated using pymatgen
data_BaNaNdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57730407
_cell_length_b 8.57730407
_cell_length_c 8.57730407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaNdWO6
_chemical_formula_sum 'Ba4 Na4 Nd4 W4 O24'
_cell_volume 631.03350439
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Na Na4 1 0.75000000 0.25000000 0.25000000 1.0
Na Na5 1 0.75000000 0.75000000 0.75000000 1.0
Na Na6 1 0.25000000 0.25000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd8 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.27198347 1.0
O O17 1 0.00000000 0.00000000 0.72801653 1.0
O O18 1 0.00000000 0.77198347 0.50000000 1.0
O O19 1 0.00000000 0.22801653 0.50000000 1.0
O O20 1 0.72801653 0.00000000 0.00000000 1.0
O O21 1 0.77198347 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.77198347 1.0
O O23 1 0.00000000 0.50000000 0.22801653 1.0
O O24 1 0.00000000 0.27198347 0.00000000 1.0
O O25 1 0.00000000 0.72801653 0.00000000 1.0
O O26 1 0.72801653 0.50000000 0.50000000 1.0
O O27 1 0.77198347 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.77198347 1.0
O O29 1 0.50000000 0.00000000 0.22801653 1.0
O O30 1 0.50000000 0.77198347 0.00000000 1.0
O O31 1 0.50000000 0.22801653 0.00000000 1.0
O O32 1 0.22801653 0.00000000 0.50000000 1.0
O O33 1 0.27198347 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.27198347 1.0
O O35 1 0.50000000 0.50000000 0.72801653 1.0
O O36 1 0.50000000 0.27198347 0.50000000 1.0
O O37 1 0.50000000 0.72801653 0.50000000 1.0
O O38 1 0.22801653 0.50000000 0.00000000 1.0
O O39 1 0.27198347 0.50000000 0.50000000 1.0
|
[
[
1.7508348610491946,
1.2380272029856931,
3.032534935000002
],
[
5.252504583147583,
3.714081608957076,
9.097604805000001
],
[
0,
0,
0
],
[
3.501669722098389,
2.476054405971384,
6.065069870000001
],
[
2.7032311428594507,
3.605217073452997,
4.68213368403505
],
[
4.300108301337327,
1.346891738489772,
7.448006055964953
],
[
4.300108301337327,
1.346891738489772,
4.68213368403505
],
[
2.7032311428594507,
3.605217073452997,
7.448006055964953
],
[
5.098546880576266,
3.605217073452996,
6.065069870000002
],
[
1.9047925636205105,
1.346891738489772,
6.065069870000001
]
] |
[
[
5.252504583147583,
0,
3.032534935000001
],
[
1.7508348610491944,
4.952108811942768,
3.032534935000001
],
[
0,
0,
6.06506987
]
] |
[
56,
11,
60,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.841158
| 2.8257
| 0.045872
| 216
| 216
|
[
"Ba",
"Na",
"Nd",
"O",
"W"
] |
mp-209
|
mp-209
|
Er2Se3
|
# generated using pymatgen
data_Er2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.45342378
_cell_length_b 12.84126138
_cell_length_c 7.04120422
_cell_angle_alpha 79.33006585
_cell_angle_beta 69.71743623
_cell_angle_gamma 30.95249792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Se3
_chemical_formula_sum 'Er8 Se12'
_cell_volume 570.77776035
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75267200 0.75267200 0.24732800 1
Er Er1 1 0.24732800 0.24732800 0.75267200 1
Er Er2 1 0.49732800 0.49732800 0.00267200 1
Er Er3 1 0.00267200 0.00267200 0.49732800 1
Er Er4 1 0.41616500 0.41616500 0.58383500 1
Er Er5 1 0.58383500 0.58383500 0.41616500 1
Er Er6 1 0.83383500 0.83383500 0.66616500 1
Er Er7 1 0.66616500 0.66616500 0.83383500 1
Se Se8 1 0.67376100 0.16423800 0.81996400 1
Se Se9 1 0.34203700 0.81996400 0.16423800 1
Se Se10 1 0.81996400 0.34203700 0.67376100 1
Se Se11 1 0.16423800 0.67376100 0.34203700 1
Se Se12 1 0.57623900 0.08576200 0.43003600 1
Se Se13 1 0.90796300 0.43003600 0.08576200 1
Se Se14 1 0.43003600 0.90796300 0.57623900 1
Se Se15 1 0.08576200 0.57623900 0.90796300 1
Se Se16 1 0.99223200 0.50776800 0.50776800 1
Se Se17 1 0.50776800 0.99223200 0.99223200 1
Se Se18 1 0.25776800 0.74223200 0.74223200 1
Se Se19 1 0.74223200 0.25776800 0.25776800 1
|
# generated using pymatgen
data_Er2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18314600
_cell_length_b 11.46081800
_cell_length_c 24.34395401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Se3
_chemical_formula_sum 'Er32 Se48'
_cell_volume 2283.11104103
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.24732800 1.0
Er Er1 1 0.50000000 0.00000000 0.25267200 1.0
Er Er2 1 0.25000000 0.25000000 0.00267200 1.0
Er Er3 1 0.25000000 0.25000000 0.49732800 1.0
Er Er4 1 0.50000000 0.00000000 0.08383500 1.0
Er Er5 1 0.00000000 0.00000000 0.41616500 1.0
Er Er6 1 0.25000000 0.75000000 0.16616500 1.0
Er Er7 1 0.25000000 0.75000000 0.33383500 1.0
Er Er8 1 0.00000000 0.50000000 0.74732800 1.0
Er Er9 1 0.50000000 0.50000000 0.75267200 1.0
Er Er10 1 0.25000000 0.75000000 0.50267200 1.0
Er Er11 1 0.25000000 0.75000000 0.99732800 1.0
Er Er12 1 0.50000000 0.50000000 0.58383500 1.0
Er Er13 1 0.00000000 0.50000000 0.91616500 1.0
Er Er14 1 0.25000000 0.25000000 0.66616500 1.0
Er Er15 1 0.25000000 0.25000000 0.83383500 1.0
Er Er16 1 0.50000000 0.00000000 0.74732800 1.0
Er Er17 1 0.00000000 0.00000000 0.75267200 1.0
Er Er18 1 0.75000000 0.25000000 0.50267200 1.0
Er Er19 1 0.75000000 0.25000000 0.99732800 1.0
Er Er20 1 0.00000000 0.00000000 0.58383500 1.0
Er Er21 1 0.50000000 0.00000000 0.91616500 1.0
Er Er22 1 0.75000000 0.75000000 0.66616500 1.0
Er Er23 1 0.75000000 0.75000000 0.83383500 1.0
Er Er24 1 0.50000000 0.50000000 0.24732800 1.0
Er Er25 1 0.00000000 0.50000000 0.25267200 1.0
Er Er26 1 0.75000000 0.75000000 0.00267200 1.0
Er Er27 1 0.75000000 0.75000000 0.49732800 1.0
Er Er28 1 0.00000000 0.50000000 0.08383500 1.0
Er Er29 1 0.50000000 0.50000000 0.41616500 1.0
Er Er30 1 0.75000000 0.25000000 0.16616500 1.0
Er Er31 1 0.75000000 0.25000000 0.33383500 1.0
Se Se32 1 0.50789900 0.24686250 0.08100050 1.0
Se Se33 1 0.00789900 0.75313750 0.41899950 1.0
Se Se34 1 0.99210100 0.24686250 0.41899950 1.0
Se Se35 1 0.49210100 0.75313750 0.08100050 1.0
Se Se36 1 0.74210100 0.00313750 0.16899950 1.0
Se Se37 1 0.24210100 0.99686250 0.33100050 1.0
Se Se38 1 0.75789900 0.00313750 0.33100050 1.0
Se Se39 1 0.25789900 0.99686250 0.16899950 1.0
Se Se40 1 0.49223200 0.75000000 0.25000000 1.0
Se Se41 1 0.00776800 0.75000000 0.25000000 1.0
Se Se42 1 0.25776800 0.00000000 0.00000000 1.0
Se Se43 1 0.74223200 0.00000000 0.00000000 1.0
Se Se44 1 0.50789900 0.74686250 0.58100050 1.0
Se Se45 1 0.00789900 0.25313750 0.91899950 1.0
Se Se46 1 0.99210100 0.74686250 0.91899950 1.0
Se Se47 1 0.49210100 0.25313750 0.58100050 1.0
Se Se48 1 0.74210100 0.50313750 0.66899950 1.0
Se Se49 1 0.24210100 0.49686250 0.83100050 1.0
Se Se50 1 0.75789900 0.50313750 0.83100050 1.0
Se Se51 1 0.25789900 0.49686250 0.66899950 1.0
Se Se52 1 0.49223200 0.25000000 0.75000000 1.0
Se Se53 1 0.00776800 0.25000000 0.75000000 1.0
Se Se54 1 0.25776800 0.50000000 0.50000000 1.0
Se Se55 1 0.74223200 0.50000000 0.50000000 1.0
Se Se56 1 0.00789900 0.24686250 0.58100050 1.0
Se Se57 1 0.50789900 0.75313750 0.91899950 1.0
Se Se58 1 0.49210100 0.24686250 0.91899950 1.0
Se Se59 1 0.99210100 0.75313750 0.58100050 1.0
Se Se60 1 0.24210100 0.00313750 0.66899950 1.0
Se Se61 1 0.74210100 0.99686250 0.83100050 1.0
Se Se62 1 0.25789900 0.00313750 0.83100050 1.0
Se Se63 1 0.75789900 0.99686250 0.66899950 1.0
Se Se64 1 0.99223200 0.75000000 0.75000000 1.0
Se Se65 1 0.50776800 0.75000000 0.75000000 1.0
Se Se66 1 0.75776800 0.00000000 0.50000000 1.0
Se Se67 1 0.24223200 0.00000000 0.50000000 1.0
Se Se68 1 0.00789900 0.74686250 0.08100050 1.0
Se Se69 1 0.50789900 0.25313750 0.41899950 1.0
Se Se70 1 0.49210100 0.74686250 0.41899950 1.0
Se Se71 1 0.99210100 0.25313750 0.08100050 1.0
Se Se72 1 0.24210100 0.50313750 0.16899950 1.0
Se Se73 1 0.74210100 0.49686250 0.33100050 1.0
Se Se74 1 0.25789900 0.50313750 0.33100050 1.0
Se Se75 1 0.75789900 0.49686250 0.16899950 1.0
Se Se76 1 0.99223200 0.25000000 0.25000000 1.0
Se Se77 1 0.50776800 0.25000000 0.25000000 1.0
Se Se78 1 0.75776800 0.50000000 0.00000000 1.0
Se Se79 1 0.24223200 0.50000000 0.00000000 1.0
|
[
[
3.272283201349288,
4.834958618763913,
4.526758848990203
],
[
1.0752721764903133,
1.588767278790284,
5.707131004203278
],
[
0.8762074936180568,
6.406561701955932,
10.824075932083892
],
[
-1.274336859362569,
3.229027144375364,
-0.5901860763226626
],
[
1.809300383818618,
2.673329888155642,
9.603070312961965
],
[
2.5382549940209844,
3.750396009398555,
0.6308195402315177
],
[
4.911097365813042,
2.1444645350100062,
7.051450228947643
],
[
4.182142755610675,
1.0673984137670933,
3.1824396216780952
],
[
4.1990280694927264,
1.156501915692066,
9.647881200174446
],
[
0.21720998820598705,
5.368706003591692,
0.5448173976385488
],
[
4.834653708399011,
2.0956699130921836,
0.5860086504835144
],
[
-0.5557810104185165,
4.226573962732453,
9.689072458090461
],
[
2.5213696801389323,
3.6612925074735805,
7.00663934173516
],
[
3.9312807067613584,
5.872814317128155,
1.9647560034355476
],
[
1.8857440412326498,
2.722124510073465,
3.227250511426096
],
[
0.3567163275462617,
0.5912204604331945,
8.269133849790157
],
[
5.599737094996701,
3.161963446004899,
4.485356105631474
],
[
3.4935030264270175,
0.049899502772201704,
5.748533744994267
],
[
1.1206606546349593,
1.6558309771607505,
-0.6720969437218606
],
[
3.226894723204644,
4.767894920393448,
-1.9352745830846576
]
] |
[
[
6.919462432503914,
0,
-1.3036857659710095
],
[
-2.571907054664313,
6.423725897554198,
-1.3036857608355112
],
[
0,
0,
12.84126138
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.157794
| 1.3586
| 0
| 70
| 70
|
[
"Er",
"Se"
] |
mp-1019103
|
mp-1019103
|
SmSbPd
|
# generated using pymatgen
data_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59708441
_cell_length_b 4.59708441
_cell_length_c 7.84877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000589
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbPd
_chemical_formula_sum 'Sm2 Sb2 Pd2'
_cell_volume 143.64736466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.33333300 0.66666700 0.75000000 1
Sb Sb3 1 0.66666700 0.33333300 0.25000000 1
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59708441
_cell_length_b 4.59708441
_cell_length_c 7.84877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSbPd
_chemical_formula_sum 'Sm2 Sb2 Pd2'
_cell_volume 143.64737323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33333333 0.66666667 0.75000000 1.0
Sb Sb3 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.25000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.9243895
],
[
0,
0,
0
],
[
2.298542000366947,
1.3270640001821128,
1.9621947500000019
],
[
-7.291004096626031e-16,
2.6541280003642256,
5.886584250000001
],
[
2.298542000366947,
1.3270640001821128,
5.886584250000001
],
[
-7.291004096626031e-16,
2.6541280003642256,
1.9621947500000017
]
] |
[
[
4.5970840007338944,
0,
1.3022479110956536e-15
],
[
-2.2985420003669486,
3.9811920005463386,
2.8149023540583494e-16
],
[
0,
0,
7.848779
]
] |
[
62,
62,
51,
51,
46,
46
] |
[
1,
1,
1
] | -1.05348
| 0
| 0.030844
| 194
| 194
|
[
"Pd",
"Sb",
"Sm"
] |
mp-1103201
|
mp-1103201
|
Ce2P2AuO
|
# generated using pymatgen
data_Ce2P2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18258900
_cell_length_b 7.83838236
_cell_length_c 7.86074593
_cell_angle_alpha 78.11087039
_cell_angle_beta 74.57107357
_cell_angle_gamma 74.52595280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2P2AuO
_chemical_formula_sum 'Ce4 P4 Au2 O2'
_cell_volume 236.87700077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.86959800 0.94939100 0.31141300 1
Ce Ce1 1 0.13040200 0.05060900 0.68858700 1
Ce Ce2 1 0.82864800 0.61247500 0.73023000 1
Ce Ce3 1 0.17135200 0.38752500 0.26977000 1
P P4 1 0.45002800 0.64573600 0.45420700 1
P P5 1 0.54997200 0.35426400 0.54579300 1
P P6 1 0.85046500 0.26384300 0.03522800 1
P P7 1 0.14953500 0.73615700 0.96477200 1
Au Au8 1 0.58711800 0.70069700 0.12506700 1
Au Au9 1 0.41288200 0.29930300 0.87493300 1
O O10 1 0.72513100 0.92284300 0.62689500 1
O O11 1 0.27486900 0.07715700 0.37310500 1
|
# generated using pymatgen
data_Ce2P2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.10850400
_cell_length_b 4.18258900
_cell_length_c 9.89159650
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.71936875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2P2AuO
_chemical_formula_sum 'Ce8 P8 Au4 O4'
_cell_volume 473.75400156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.13040200 0.00000000 0.31141300 1.0
Ce Ce1 1 0.86959800 0.00000000 0.68858700 1.0
Ce Ce2 1 0.17135250 0.00000000 0.73023000 1.0
Ce Ce3 1 0.82864750 0.00000000 0.26977000 1.0
Ce Ce4 1 0.63040200 0.50000000 0.31141300 1.0
Ce Ce5 1 0.36959800 0.50000000 0.68858700 1.0
Ce Ce6 1 0.67135250 0.50000000 0.73023000 1.0
Ce Ce7 1 0.32864750 0.50000000 0.26977000 1.0
P P8 1 0.04997150 0.50000000 0.45420700 1.0
P P9 1 0.95002850 0.50000000 0.54579300 1.0
P P10 1 0.64953550 0.50000000 0.03522800 1.0
P P11 1 0.35046450 0.50000000 0.96477200 1.0
P P12 1 0.54997150 0.00000000 0.45420700 1.0
P P13 1 0.45002850 0.00000000 0.54579300 1.0
P P14 1 0.14953550 0.00000000 0.03522800 1.0
P P15 1 0.85046450 0.00000000 0.96477200 1.0
Au Au16 1 0.91288200 0.50000000 0.12506700 1.0
Au Au17 1 0.08711800 0.50000000 0.87493300 1.0
Au Au18 1 0.41288200 0.00000000 0.12506700 1.0
Au Au19 1 0.58711800 0.00000000 0.87493300 1.0
O O20 1 0.27486900 0.00000000 0.62689500 1.0
O O21 1 0.72513100 0.00000000 0.37310500 1.0
O O22 1 0.77486900 0.50000000 0.62689500 1.0
O O23 1 0.22513100 0.50000000 0.37310500 1.0
|
[
[
5.1426508893324305,
7.095769450285405,
4.94870770606913
],
[
0.6130015032999532,
0.3782527916416883,
5.639638039164403
],
[
4.396771079475656,
4.5776517726242965,
7.651285219906993
],
[
1.3588813131567277,
2.8963704693027967,
2.9370605253265407
],
[
2.92756595627977,
4.826245226413033,
5.113941581320376
],
[
2.8280864363526135,
2.64777701551406,
5.4744041639131575
],
[
3.8837625951279082,
1.97196845037677,
1.649338795084985
],
[
1.8718897975044753,
5.502053791550323,
8.939006950148547
],
[
3.5750344687158844,
5.237024962851589,
2.767956140558655
],
[
2.180617923916499,
2.2369972790755046,
7.820389604674879
],
[
4.51441768930448,
6.897349107806725,
7.225005129959032
],
[
1.2412347033279032,
0.5766731341203688,
3.363340615274501
]
] |
[
[
4.0318535631098085,
0,
1.1127477650212296
],
[
1.7237988295225748,
7.474022241927093,
1.6148520502123036
],
[
0,
0,
7.86074593
]
] |
[
58,
58,
58,
58,
15,
15,
15,
15,
79,
79,
8,
8
] |
[
1,
1,
1
] | -1.771333
| 0
| 0
| 12
| 12
|
[
"Au",
"Ce",
"O",
"P"
] |
mp-1087502
|
mp-1087502
|
HoPd
|
# generated using pymatgen
data_HoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64687200
_cell_length_b 5.53497300
_cell_length_c 6.89317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPd
_chemical_formula_sum 'Ho4 Pd4'
_cell_volume 177.29452799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.35680100 0.68288700 1
Ho Ho1 1 0.25000000 0.14319900 0.18288700 1
Ho Ho2 1 0.75000000 0.64319900 0.31711300 1
Ho Ho3 1 0.75000000 0.85680100 0.81711300 1
Pd Pd4 1 0.25000000 0.84729900 0.54175700 1
Pd Pd5 1 0.25000000 0.65270100 0.04175700 1
Pd Pd6 1 0.75000000 0.15270100 0.45824300 1
Pd Pd7 1 0.75000000 0.34729900 0.95824300 1
|
# generated using pymatgen
data_HoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64687200
_cell_length_b 5.53497300
_cell_length_c 6.89317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPd
_chemical_formula_sum 'Ho4 Pd4'
_cell_volume 177.29452799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.35680100 0.68288700 1.0
Ho Ho1 1 0.25000000 0.14319900 0.18288700 1.0
Ho Ho2 1 0.75000000 0.64319900 0.31711300 1.0
Ho Ho3 1 0.75000000 0.85680100 0.81711300 1.0
Pd Pd4 1 0.25000000 0.84729900 0.54175700 1.0
Pd Pd5 1 0.25000000 0.65270100 0.04175700 1.0
Pd Pd6 1 0.75000000 0.15270100 0.45824300 1.0
Pd Pd7 1 0.75000000 0.34729900 0.95824300 1.0
|
[
[
1.1617179999999998,
1.974883901373,
4.707257547564001
],
[
1.161718,
0.792602598627,
1.260671547564
],
[
3.485154,
3.560089098627,
2.185914452436
],
[
3.4851539999999996,
4.742370401373,
5.632500452436
],
[
1.1617179999999998,
4.689777087927,
3.7344241832040006
],
[
1.1617179999999998,
3.6126824120729997,
0.2878381832040003
],
[
3.485154,
0.845195912073,
3.158747816796
],
[
3.485154,
1.922290587927,
6.605333816796
]
] |
[
[
4.646872,
0,
2.84538846042373e-16
],
[
-3.3891934839085117e-16,
5.534973,
3.3891934839085117e-16
],
[
0,
0,
6.893172
]
] |
[
67,
67,
67,
67,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.943127
| 0
| 0
| 62
| 62
|
[
"Ho",
"Pd"
] |
mp-22374
|
mp-22374
|
U(CuSi)2
|
# generated using pymatgen
data_U(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76591157
_cell_length_b 5.76591157
_cell_length_c 5.76591157
_cell_angle_alpha 140.04705189
_cell_angle_beta 140.04705189
_cell_angle_gamma 57.78186401
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(CuSi)2
_chemical_formula_sum 'U1 Cu2 Si2'
_cell_volume 78.35437955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.61654900 0.61654900 0.00000000 1
Si Si4 1 0.38345100 0.38345100 0.00000000 1
|
# generated using pymatgen
data_U(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93966600
_cell_length_b 3.93966600
_cell_length_c 10.09658400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(CuSi)2
_chemical_formula_sum 'U2 Cu4 Si4'
_cell_volume 156.70875925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.88345100 1.0
Si Si7 1 0.00000000 0.00000000 0.61654900 1.0
Si Si8 1 0.00000000 0.00000000 0.38345100 1.0
Si Si9 1 0.50000000 0.50000000 0.11654900 1.0
|
[
[
0,
0,
0
],
[
2.6546583069759575,
0.9175404590291741,
1.537030859239358
],
[
0.5587188697783322,
2.752621377087522,
1.5370308593484472
],
[
1.981204484950681,
2.262834609895913,
-0.31563487889447717
],
[
1.2321726918036093,
1.4073272262207832,
3.389696597482282
]
] |
[
[
3.7026280255747706,
0,
-1.3459249258151873
],
[
-0.48925084882048053,
3.6701618361166957,
-1.3459249255970072
],
[
0,
0,
5.765911569999999
]
] |
[
92,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.234631
| 0
| 0
| 139
| 139
|
[
"Cu",
"Si",
"U"
] |
mp-862731
|
mp-862731
|
Pm3Ge
|
# generated using pymatgen
data_Pm3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80787300
_cell_length_b 4.80787300
_cell_length_c 4.80787300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Ge
_chemical_formula_sum 'Pm3 Ge1'
_cell_volume 111.13707482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pm Pm1 1 0.50000000 0.00000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80787300
_cell_length_b 4.80787300
_cell_length_c 4.80787300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Ge
_chemical_formula_sum 'Pm3 Ge1'
_cell_volume 111.13707482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pm Pm1 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4719865700392455e-16,
2.4039365,
2.4039365
],
[
2.4039365,
0,
2.4039365
],
[
2.4039365,
2.4039365,
2.943973140078491e-16
],
[
0,
0,
0
]
] |
[
[
4.807873,
0,
2.943973140078491e-16
],
[
-2.943973140078491e-16,
4.807873,
2.943973140078491e-16
],
[
0,
0,
4.807873
]
] |
[
61,
61,
61,
32
] |
[
1,
1,
1
] | -0.341032
| 0
| 0
| 221
| 221
|
[
"Ge",
"Pm"
] |
mp-1104374
|
mp-1104374
|
Dy(CoGe)6
|
# generated using pymatgen
data_Dy(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08836500
_cell_length_b 5.08836581
_cell_length_c 7.87705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CoGe)6
_chemical_formula_sum 'Dy1 Co6 Ge6'
_cell_volume 176.62453500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.74940600 1
Co Co2 1 0.50000000 0.00000000 0.74940600 1
Co Co3 1 0.00000000 0.50000000 0.74940600 1
Co Co4 1 0.50000000 0.50000000 0.25059400 1
Co Co5 1 0.50000000 0.00000000 0.25059400 1
Co Co6 1 0.00000000 0.50000000 0.25059400 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
Ge Ge8 1 0.33333300 0.66666700 0.00000000 1
Ge Ge9 1 0.66666700 0.33333300 0.50000000 1
Ge Ge10 1 0.33333300 0.66666700 0.50000000 1
Ge Ge11 1 0.00000000 0.00000000 0.65516700 1
Ge Ge12 1 0.00000000 0.00000000 0.34483300 1
|
# generated using pymatgen
data_Dy(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08836540
_cell_length_b 5.08836540
_cell_length_c 7.87705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CoGe)6
_chemical_formula_sum 'Dy1 Co6 Ge6'
_cell_volume 176.62453721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.74940600 1.0
Co Co2 1 0.50000000 0.00000000 0.74940600 1.0
Co Co3 1 0.00000000 0.50000000 0.74940600 1.0
Co Co4 1 0.50000000 0.50000000 0.25059400 1.0
Co Co5 1 0.50000000 0.00000000 0.25059400 1.0
Co Co6 1 0.00000000 0.50000000 0.25059400 1.0
Ge Ge7 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge8 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge9 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge10 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.65516700 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34483300 1.0
|
[
[
0,
0,
0
],
[
2.544182654815442,
1.6336724283569042e-16,
1.9739424700760007
],
[
1.272090922407714,
2.2033268659992653,
1.973942470076
],
[
3.816273577223156,
2.2033268659992653,
1.9739424700760007
],
[
2.544182654815442,
1.6336724283569042e-16,
5.903111529924001
],
[
1.272090922407714,
2.2033268659992653,
5.903111529924002
],
[
3.816273577223156,
2.2033268659992653,
5.903111529924002
],
[
-5.400000094890006e-7,
2.937769154665687,
6.881872231895174e-16
],
[
2.544182384815437,
1.4688845773328434,
1.0648019012736681e-15
],
[
-5.400000094890006e-7,
2.937769154665687,
3.938527000000001
],
[
2.544182384815437,
1.4688845773328434,
3.938527000000001
],
[
0,
0,
2.7162681619819997
],
[
0,
0,
5.1607858380180005
]
] |
[
[
5.088365309630884,
0,
1.441416579357819e-15
],
[
-2.544183464815456,
4.406653731998531,
3.1157254510536646e-16
],
[
0,
0,
7.877054
]
] |
[
66,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.346929
| 0
| 0.02237
| 191
| 191
|
[
"Co",
"Dy",
"Ge"
] |
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