instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: BaYCrCuO5.
The XRD pattern shows main peaks at: 22.8°(0.08), 32.5°(0.44), 32.9°(1.0), 35.4°(0.07), 40.4°(0.14), 46.6°(0.29), 47.8°(0.07), 58.3°(0.36), 59.0°(0.16), 59.9°(0.05), 68.1°(0.09), 69.0°(0.09), 77.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-108178 | 3.89 3.89 7.61
89 90 90
Ba 1.000 1.000 0.985
Y -0.000 -0.000 0.457
Cr 0.500 0.500 0.696
Cu 0.500 0.500 0.260
O -0.000 0.500 0.650
O 0.500 1.000 0.650
O -0.000 0.500 0.278
O 0.500 0.000 0.278
O 0.500 0.500 0.935 |
Below is a description of a material. | The chemical formula is: SnS.
The XRD pattern shows main peaks at: 15.8°(0.47), 22.1°(1.0), 24.9°(0.65), 29.4°(0.5), 30.9°(0.63), 32.0°(0.24), 33.8°(0.87), 34.9°(0.14), 37.3°(0.18), 40.1°(0.37), 45.1°(0.18), 46.4°(0.65), 48.3°(0.17), 50.0°(0.41), 51.5°(0.12), 53.7°(0.21), 58.4°(0.2), 68.9°(0.15), 74.7°(0.17), 88.8°(0.1... | JVASP-7785 | 3.77 5.79 5.90
90 108 90
Sn 0.851 0.250 0.702
Sn 0.149 0.750 0.298
S 0.189 0.250 0.378
S 0.811 0.750 0.622 |
Below is a description of a material. | The chemical formula is: Ba2NdRuO6.
The XRD pattern shows main peaks at: 29.6°(1.0), 42.3°(0.29), 52.5°(0.3), 61.4°(0.13), 69.5°(0.09), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-95952 | 6.03 6.08 8.53
90 90 90
Ba 0.500 0.502 0.749
Ba 1.000 0.002 0.249
Ba 0.000 0.998 0.751
Ba 0.500 0.498 0.251
Nd 0.000 0.500 -0.000
Nd 0.500 0.000 0.500
Ru 0.000 0.500 0.500
Ru 0.500 0.000 0.000
O 0.769 0.272 0.478
O 0.269 0.228 0.022
O 0.000 0.541 0.271
O 0.270 0.772 0.978
O 0.770 0.728 0.522
O 0.730 0.228 0.022
O 0.230... |
Below is a description of a material. | The chemical formula is: LuAu.
The XRD pattern shows main peaks at: 36.2°(1.0), 52.2°(0.2), 65.2°(0.41), 76.9°(0.12), 88.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16447 | 3.50 3.50 3.50
90 90 90
Lu 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SmZn2Hg.
The XRD pattern shows main peaks at: 25.9°(0.25), 36.9°(1.0), 45.7°(0.07), 53.3°(0.17), 60.1°(0.1), 66.6°(0.39), 78.7°(0.11), 84.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156914 | 4.87 4.87 4.87
60 60 60
Sm 0.750 0.750 0.750
Zn 0.500 0.500 0.500
Zn 0.000 0.000 0.000
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrCd2Ag.
The XRD pattern shows main peaks at: 34.3°(1.0), 49.3°(0.17), 61.4°(0.31), 72.3°(0.11), 82.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180340 | 5.23 5.23 5.23
60 60 60
Sr 0.000 -0.000 -0.000
Cd 0.250 0.250 0.250
Cd 0.750 0.750 0.750
Ag 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgAu.
The XRD pattern shows main peaks at: 22.5°(1.0), 32.1°(0.21), 39.6°(0.77), 46.0°(0.16), 51.8°(0.33), 57.2°(0.17), 62.2°(0.13), 71.8°(0.29), 80.8°(0.17), 85.2°(0.08), 89.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-135402 | 4.56 4.56 2.79
90 90 120
Mg 0.333 0.667 0.000
Au 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: GeF.
The XRD pattern shows main peaks at: 26.3°(1.0), 31.3°(0.43), 41.3°(0.58), 46.4°(0.38), 54.2°(0.13), 57.1°(0.41), 63.9°(0.17), 71.7°(0.11), 82.6°(0.16), 83.8°(0.12), 86.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114992 | 3.91 3.91 2.86
90 90 119
Ge 0.000 0.000 0.000
F 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: BaNaSn.
The XRD pattern shows main peaks at: 19.2°(0.86), 31.6°(1.0), 37.3°(0.5), 45.4°(0.2), 49.7°(0.22), 56.4°(0.42), 60.1°(0.16), 66.1°(0.14), 69.6°(0.15), 75.1°(0.17), 78.4°(0.06), 87.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66659 | 5.65 5.65 5.65
60 60 60
Ba 0.750 0.750 0.750
Na 0.000 0.000 0.000
Sn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgZn3.
The XRD pattern shows main peaks at: 10.3°(0.31), 34.3°(0.28), 35.9°(0.05), 40.3°(1.0), 42.0°(0.19), 47.0°(0.07), 55.3°(0.12), 61.3°(0.17), 76.0°(0.14), 77.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79752 | 3.02 3.02 8.61
90 90 120
Mg 0.667 0.333 0.500
Zn 0.667 0.333 0.000
Zn 0.000 0.000 0.762
Zn 0.000 0.000 0.238 |
Below is a description of a material. | The chemical formula is: Mg6TiCo.
The XRD pattern shows main peaks at: 16.1°(0.23), 16.8°(0.45), 28.5°(0.08), 34.0°(0.55), 38.0°(0.8), 38.5°(0.43), 39.2°(1.0), 42.2°(0.08), 48.2°(0.09), 52.3°(0.29), 59.1°(0.13), 61.8°(0.1), 62.6°(0.08), 69.2°(0.13), 70.1°(0.16), 72.7°(0.14), 74.8°(0.18).
Generate atomic structure descr... | JVASP-94117 | 6.26 6.26 4.68
90 90 122
Mg 0.176 0.845 0.250
Mg 0.655 0.324 0.250
Mg 0.672 0.828 0.250
Mg 0.318 0.662 0.750
Mg 0.838 0.182 0.750
Mg 0.833 0.667 0.750
Ti 0.306 0.194 0.750
Co 0.201 0.299 0.250 |
Below is a description of a material. | The chemical formula is: LaCrO3.
The XRD pattern shows main peaks at: 22.8°(0.17), 32.4°(1.0), 40.0°(0.17), 46.5°(0.28), 52.4°(0.06), 57.8°(0.37), 67.9°(0.13), 77.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-154735 | 5.52 5.53 7.80
90 90 90
La 0.968 0.994 0.250
La 0.532 0.494 0.750
La 0.032 0.006 0.750
La 0.468 0.506 0.250
Cr 0.500 0.000 0.000
Cr 0.000 0.500 0.000
Cr 0.500 0.000 0.500
Cr 0.000 0.500 0.500
O 0.285 0.284 0.539
O 0.215 0.784 0.461
O 0.285 0.284 0.961
O 0.215 0.784 0.039
O 0.715 0.716 0.461
O 0.988 0.573 0.750
O 0.012 ... |
Below is a description of a material. | The chemical formula is: Sc2AlRu.
The XRD pattern shows main peaks at: 23.4°(0.3), 38.7°(1.0), 45.8°(0.14), 55.9°(0.16), 61.5°(0.06), 70.1°(0.33), 83.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41902 | 4.65 4.65 4.65
60 60 60
Sc 0.000 0.000 0.000
Sc 0.500 0.500 0.500
Al 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: AlF.
The XRD pattern shows main peaks at: 36.9°(1.0), 48.6°(0.17), 62.5°(0.26), 66.3°(0.11), 78.5°(0.06), 86.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-136780 | 2.81 7.49 2.82
89 119 90
Al 0.600 0.426 0.502
Al 0.600 0.926 0.502
F 0.600 0.676 0.502
F 0.600 0.176 0.502 |
Below is a description of a material. | The chemical formula is: Sr3Al2As4.
The XRD pattern shows main peaks at: 25.1°(0.41), 26.2°(0.89), 28.2°(0.33), 29.3°(0.73), 32.3°(0.16), 34.1°(0.86), 34.9°(0.48), 37.3°(1.0), 42.1°(0.24), 44.2°(0.17), 48.1°(0.24), 51.5°(0.22), 54.1°(0.07), 55.4°(0.13).
Generate atomic structure description with lattice lengths, angles... | JVASP-132917 | 8.59 8.59 6.84
89 89 75
Sr 0.007 0.749 0.536
Sr 0.251 0.993 0.964
Sr 0.993 0.251 0.464
Sr 0.749 0.007 0.036
Sr 0.401 0.599 0.250
Sr 0.599 0.401 0.750
Al 0.582 0.828 0.582
Al 0.172 0.418 0.918
Al 0.828 0.582 0.082
Al 0.418 0.172 0.418
As 0.258 0.425 0.572
As 0.059 0.710 0.024
As 0.290 0.941 0.476
As 0.941 0.290 0.976
As... |
Below is a description of a material. | The chemical formula is: Sc2CF.
The XRD pattern shows main peaks at: 13.8°(0.37), 30.4°(1.0), 31.5°(0.35), 35.5°(0.27), 38.3°(0.47), 42.4°(0.19), 48.8°(0.27), 53.3°(0.4), 57.1°(0.26), 62.6°(0.1), 67.5°(0.08), 70.4°(0.2), 81.9°(0.08), 86.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-191605 | 6.70 6.70 6.70
29 29 29
Sc 0.892 0.892 0.892
Sc 0.108 0.108 0.108
C 0.500 0.500 0.500
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mg3B.
The XRD pattern shows main peaks at: 22.1°(0.11), 31.4°(0.11), 38.7°(1.0), 45.0°(0.47), 65.5°(0.28), 78.8°(0.31), 83.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79185 | 5.70 4.03 4.03
90 90 134
Mg 0.750 0.750 0.250
Mg 0.250 0.250 0.750
Mg 0.750 0.250 0.750
B 0.249 0.749 0.250 |
Below is a description of a material. | The chemical formula is: NbGaPt.
The XRD pattern shows main peaks at: 16.1°(0.19), 31.3°(0.18), 39.1°(1.0), 43.3°(0.36), 46.4°(0.05), 49.7°(0.12), 62.8°(0.12), 68.0°(0.19), 76.6°(0.27), 84.1°(0.11), 86.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193967 | 2.96 2.96 5.89
104 104 90
Nb 0.003 0.003 0.007
Ga 0.672 0.672 0.344
Pt 0.325 0.325 0.649 |
Below is a description of a material. | The chemical formula is: HoZn12.
The XRD pattern shows main peaks at: 28.3°(0.2), 32.1°(0.08), 34.3°(0.16), 35.0°(0.45), 40.1°(0.66), 40.7°(1.0), 45.2°(0.3), 46.0°(0.14), 52.9°(0.06), 61.2°(0.07), 61.8°(0.08), 65.7°(0.2), 72.2°(0.08), 73.9°(0.21), 74.3°(0.18), 86.5°(0.11), 88.6°(0.06).
Generate atomic structure descrip... | JVASP-169500 | 5.23 6.77 6.77
81 67 67
Ho 0.000 0.000 -0.000
Zn 0.000 0.000 0.500
Zn 0.500 0.000 0.500
Zn 0.500 0.500 -0.000
Zn 0.000 0.500 -0.000
Zn 0.000 0.353 0.647
Zn -0.000 0.647 0.353
Zn 0.647 0.353 0.353
Zn 0.353 0.647 0.647
Zn 0.500 0.785 0.215
Zn 0.500 0.215 0.785
Zn 0.715 0.785 0.785
Zn 0.285 0.215 0.215 |
Below is a description of a material. | The chemical formula is: Mg2Cu3Si.
The XRD pattern shows main peaks at: 20.4°(0.11), 22.5°(0.51), 23.3°(0.3), 40.0°(0.34), 41.4°(0.16), 42.6°(0.5), 43.0°(1.0), 45.9°(0.21), 47.6°(0.25), 54.6°(0.25), 67.0°(0.12), 68.8°(0.11), 74.0°(0.22), 75.5°(0.18), 80.0°(0.08).
Generate atomic structure description with lattice lengt... | JVASP-21620 | 5.03 5.03 7.91
90 90 120
Mg 0.333 0.667 0.061
Mg 0.667 0.333 0.561
Mg 0.667 0.333 0.939
Mg 0.333 0.667 0.439
Cu 0.169 0.339 0.750
Cu 0.831 0.169 0.250
Cu 0.339 0.169 0.250
Cu 0.661 0.831 0.750
Cu 0.169 0.831 0.750
Cu 0.831 0.661 0.250
Si 0.000 0.000 0.000
Si 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: PuPb.
The XRD pattern shows main peaks at: 31.6°(1.0), 32.7°(0.32), 37.0°(0.72), 52.6°(0.25), 54.0°(0.25), 62.7°(0.15), 63.3°(0.28), 64.6°(0.14), 66.1°(0.13), 78.8°(0.08), 86.3°(0.13), 87.9°(0.07), 89.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-156677 | 5.84 5.84 5.84
34 34 34
Pu 0.500 0.500 0.500
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Bi5Se.
The XRD pattern shows main peaks at: 23.7°(0.07), 27.6°(1.0), 39.0°(0.41), 39.9°(0.3), 48.4°(0.22), 57.0°(0.12), 63.8°(0.19), 70.6°(0.08), 71.2°(0.12), 83.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123847 | 4.62 4.62 10.93
90 90 120
Bi 0.667 0.333 0.111
Bi 0.667 0.333 0.564
Bi 0.333 0.667 0.414
Bi 0.333 0.667 0.918
Bi 0.000 0.000 0.766
Se 0.000 0.000 0.228 |
Below is a description of a material. | The chemical formula is: TaBeGa2.
The XRD pattern shows main peaks at: 26.6°(0.77), 39.9°(0.28), 40.8°(1.0), 41.9°(0.22), 50.1°(0.27), 57.6°(0.2), 59.2°(0.09), 65.9°(0.13), 67.3°(0.21), 73.5°(0.08), 75.7°(0.15), 81.2°(0.07), 87.7°(0.22), 88.4°(0.11).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-71918 | 5.03 5.03 5.03
137 137 61
Ta 0.250 0.750 0.500
Be 0.750 0.250 0.500
Ga 0.000 0.000 0.000
Ga 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ScAlCO.
The XRD pattern shows main peaks at: 17.6°(0.21), 26.5°(0.07), 33.7°(1.0), 34.9°(0.06), 35.6°(0.1), 39.7°(0.56), 43.7°(0.2), 45.9°(0.07), 56.1°(0.41), 67.0°(0.12), 68.2°(0.1), 70.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39126 | 10.27 10.27 10.27
18 18 18
Sc 0.000 0.000 0.000
Sc 0.500 0.500 0.500
Al 0.739 0.739 0.739
Al 0.261 0.261 0.261
C 0.618 0.618 0.618
C 0.382 0.382 0.382
O 0.200 0.200 0.200
O 0.800 0.800 0.800 |
Below is a description of a material. | The chemical formula is: GaAg.
The XRD pattern shows main peaks at: 27.0°(0.05), 38.5°(1.0), 55.6°(0.16), 69.6°(0.32), 82.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16562 | 3.31 3.31 3.31
90 90 90
Ga 0.500 0.500 0.500
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbTmPt2.
The XRD pattern shows main peaks at: 37.2°(1.0), 53.6°(0.16), 67.1°(0.37), 79.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41540 | 4.83 4.83 4.83
60 60 60
Yb 0.750 0.750 0.750
Tm 0.250 0.250 0.250
Pt 0.000 0.000 0.000
Pt 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaNiF4.
The XRD pattern shows main peaks at: 19.7°(0.23), 24.8°(0.45), 26.8°(1.0), 28.2°(0.22), 29.3°(0.34), 30.9°(0.3), 32.2°(0.39), 38.2°(0.12), 40.0°(0.33), 41.1°(0.37), 42.3°(0.36), 42.8°(0.35), 49.5°(0.14), 50.1°(0.14), 52.5°(0.16), 53.6°(0.2), 55.8°(0.1), 59.4°(0.15), 60.0°(0.19), 70.8°(0... | JVASP-151255 | 7.47 7.47 5.79
90 90 147
Ba 0.142 0.858 0.033
Ba 0.858 0.142 0.533
Ni 0.410 0.590 0.000
Ni 0.590 0.410 0.500
F 0.474 0.526 0.686
F 0.526 0.474 0.186
F 0.300 0.700 0.794
F 0.700 0.300 0.294
F 0.328 0.672 0.269
F 0.672 0.328 0.769
F 0.923 0.077 0.999
F 0.077 0.923 0.499 |
Below is a description of a material. | The chemical formula is: BaAlGeH.
The XRD pattern shows main peaks at: 23.5°(0.2), 29.1°(1.0), 34.1°(0.15), 41.3°(0.32), 41.8°(0.12), 51.3°(0.21), 54.6°(0.25), 58.0°(0.14), 67.8°(0.17), 73.7°(0.07), 85.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156596 | 4.37 4.37 5.25
89 90 119
Ba 0.000 1.000 0.002
Al 0.667 0.333 0.541
Ge 0.333 0.667 0.451
H 0.667 0.333 0.872 |
Below is a description of a material. | The chemical formula is: BaYBi2.
The XRD pattern shows main peaks at: 20.6°(0.05), 22.2°(0.09), 30.5°(1.0), 31.7°(0.44), 38.1°(0.05), 42.0°(0.11), 45.4°(0.18), 53.5°(0.2), 55.7°(0.39), 63.5°(0.12), 66.1°(0.06), 69.7°(0.09), 74.6°(0.08), 75.2°(0.08), 81.5°(0.07), 87.1°(0.11).
Generate atomic structure description with l... | JVASP-179548 | 5.65 5.65 4.30
90 90 90
Ba 0.000 0.000 0.500
Y 0.500 0.500 0.500
Bi 0.500 -0.000 -0.000
Bi 0.000 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: LiSbO3.
The XRD pattern shows main peaks at: 18.0°(1.0), 18.6°(0.23), 20.1°(0.43), 23.9°(0.35), 26.0°(0.13), 30.0°(0.15), 33.5°(0.35), 36.1°(0.29), 37.7°(0.09), 40.5°(0.42), 42.2°(0.07), 44.9°(0.19), 46.7°(0.13), 53.8°(0.11), 58.2°(0.06), 61.8°(0.11), 62.3°(0.11), 63.3°(0.07).
Generate atomic s... | JVASP-163758 | 6.27 5.41 10.20
82 156 107
Li 0.290 0.801 0.644
Li 0.688 0.199 0.343
Sb 0.169 0.180 0.333
Sb 0.809 0.821 0.653
O 0.303 0.500 0.510
O 0.675 0.500 0.476
O 0.630 0.899 0.183
O 0.146 0.899 0.202
O 0.348 0.102 0.803
O 0.832 0.101 0.784 |
Below is a description of a material. | The chemical formula is: ZrTiBe2.
The XRD pattern shows main peaks at: 21.7°(0.09), 26.2°(1.0), 34.0°(0.05), 40.6°(0.71), 44.2°(0.15), 48.8°(0.22), 56.2°(0.23), 61.8°(0.09), 65.5°(0.14), 67.9°(0.16), 71.5°(0.06), 78.9°(0.1), 82.4°(0.07), 85.6°(0.17), 88.0°(0.08).
Generate atomic structure description with lattice lengt... | JVASP-74174 | 4.88 4.88 4.88
134 134 65
Zr 0.750 0.250 0.500
Ti 0.500 0.500 0.000
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: ZrAu3.
The XRD pattern shows main peaks at: 20.9°(0.07), 29.7°(0.06), 36.6°(1.0), 42.6°(0.51), 61.8°(0.35), 74.0°(0.43), 77.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126947 | 4.25 4.25 4.25
90 90 90
Zr 0.000 0.000 0.000
Au 0.000 0.500 0.500
Au 0.500 0.000 0.500
Au 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: SrSn2Rh2.
The XRD pattern shows main peaks at: 15.4°(0.35), 21.3°(0.18), 28.2°(0.11), 30.7°(1.0), 32.3°(0.89), 40.3°(0.83), 42.5°(0.65), 44.2°(0.23), 51.5°(0.46), 56.0°(0.27), 58.4°(0.3), 61.4°(0.18), 64.7°(0.1), 67.4°(0.11), 68.3°(0.2), 74.8°(0.27), 79.1°(0.25), 81.6°(0.13), 85.2°(0.17), 87.2°... | JVASP-155674 | 6.57 6.57 6.57
140 140 57
Sr 0.000 0.000 0.000
Sn 0.369 0.369 0.000
Sn 0.631 0.631 -0.000
Rh 0.750 0.250 0.500
Rh 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Ti2InN.
The XRD pattern shows main peaks at: 12.6°(0.36), 25.3°(0.3), 33.8°(0.47), 34.7°(0.49), 37.8°(0.99), 38.4°(0.43), 40.0°(1.0), 45.4°(0.25), 48.5°(0.19), 55.5°(0.13), 59.3°(0.15), 60.0°(0.42), 67.5°(0.22), 71.9°(0.14), 73.1°(0.14), 73.5°(0.37), 74.6°(0.14).
Generate atomic structure descr... | JVASP-191935 | 3.08 3.08 7.26
77 77 59
Ti 0.053 0.053 0.842
Ti 0.280 0.280 0.159
In 0.499 0.499 0.502
N 0.667 0.667 0.998 |
Below is a description of a material. | The chemical formula is: NiAs2O6.
The XRD pattern shows main peaks at: 20.1°(0.22), 29.3°(1.0), 37.1°(0.37), 40.8°(0.05), 42.5°(0.24), 47.9°(0.22), 56.3°(0.51), 62.1°(0.23), 66.8°(0.19), 67.3°(0.08), 79.4°(0.05), 81.3°(0.06), 86.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-63373 | 4.85 4.85 4.42
90 90 119
Ni 0.000 0.000 0.000
As 0.667 0.333 0.500
As 0.333 0.667 0.500
O 0.360 0.000 0.731
O 0.640 0.640 0.731
O 0.000 0.360 0.731
O 0.360 0.360 0.269
O 0.640 -0.000 0.269
O -0.000 0.640 0.269 |
Below is a description of a material. | The chemical formula is: LiHfRh2.
The XRD pattern shows main peaks at: 21.2°(0.49), 34.0°(0.31), 40.4°(1.0), 43.1°(0.44), 48.5°(0.12), 54.0°(0.11), 55.9°(0.15), 58.7°(0.07), 62.5°(0.13), 71.5°(0.2), 75.5°(0.07), 77.1°(0.32), 87.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-187205 | 3.39 4.20 4.20
90 90 90
Rh 0.000 0.000 0.500
Rh -0.000 0.500 0.000
Hf 0.500 0.000 0.000
Li 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeVRh4.
The XRD pattern shows main peaks at: 21.8°(0.88), 42.4°(1.0), 44.3°(0.8), 51.7°(0.3), 56.7°(0.22), 69.0°(0.29), 76.1°(0.32), 80.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65147 | 5.00 5.00 5.00
60 60 60
Be 0.000 0.000 0.000
V 0.750 0.750 0.750
Rh 0.375 0.375 0.876
Rh 0.375 0.375 0.375
Rh 0.375 0.876 0.375
Rh 0.876 0.375 0.375 |
Below is a description of a material. | The chemical formula is: Rb2LiTiF6.
The XRD pattern shows main peaks at: 18.6°(0.17), 21.5°(0.21), 30.6°(1.0), 37.7°(0.6), 43.8°(0.56), 54.4°(0.39), 63.7°(0.33), 80.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106465 | 5.84 5.84 5.84
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Li 0.500 0.500 0.500
Ti 0.000 0.000 0.000
F 0.242 0.242 0.758
F 0.242 0.758 0.758
F 0.758 0.758 0.242
F 0.242 0.758 0.242
F 0.758 0.242 0.758
F 0.758 0.242 0.242 |
Below is a description of a material. | The chemical formula is: Li2TiMnO4.
The XRD pattern shows main peaks at: 18.7°(1.0), 36.3°(0.24), 37.9°(0.1), 44.0°(0.79), 44.7°(0.34), 63.6°(0.1), 64.5°(0.46), 81.1°(0.08), 81.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43172 | 5.78 5.78 5.85
120 120 89
Li -0.000 0.500 0.500
Li 0.500 0.500 0.500
Li 0.500 0.000 0.000
Li 0.500 0.500 0.000
Ti -0.000 0.000 0.500
Ti 0.000 0.000 0.000
Mn 0.000 0.500 0.000
Mn 0.500 0.000 0.500
O 0.249 0.751 0.013
O 0.243 0.240 0.492
O 0.249 0.751 0.487
O 0.760 0.757 0.008
O 0.240 0.243 0.992
O 0.751 0.249 0.513
O 0.... |
Below is a description of a material. | The chemical formula is: RbMg6Ga.
The XRD pattern shows main peaks at: 13.6°(0.27), 22.0°(0.16), 22.7°(0.23), 24.3°(0.16), 26.6°(0.08), 32.4°(0.42), 33.0°(1.0), 34.2°(0.1), 36.8°(0.23), 37.4°(0.09), 39.0°(0.07), 43.3°(0.06), 44.8°(0.07), 49.8°(0.12), 51.6°(0.13), 53.6°(0.06), 58.1°(0.08), 59.3°(0.06), 63.9°(0.13), 66.8... | JVASP-92936 | 6.85 6.85 4.88
90 90 107
Rb 0.122 0.378 0.250
Mg 0.200 0.904 0.250
Mg 0.596 0.300 0.250
Mg 0.691 0.809 0.250
Mg 0.400 0.725 0.750
Mg 0.775 0.100 0.750
Mg 0.862 0.638 0.750
Ga 0.353 0.147 0.750 |
Below is a description of a material. | The chemical formula is: Al3Hg.
The XRD pattern shows main peaks at: 20.9°(1.0), 29.8°(0.92), 36.7°(0.95), 42.6°(0.47), 47.9°(0.47), 52.9°(0.36), 61.9°(0.28), 66.1°(0.24), 70.1°(0.16), 74.1°(0.37), 78.0°(0.11), 81.9°(0.11), 85.7°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-125508 | 4.24 4.24 4.24
90 90 90
Al 0.000 0.500 0.500
Al 0.500 0.000 0.500
Al 0.500 0.500 0.000
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Th3Hg.
The XRD pattern shows main peaks at: 31.3°(1.0), 35.5°(0.2), 36.8°(0.37), 52.0°(0.26), 53.0°(0.13), 61.1°(0.16), 62.9°(0.32), 65.4°(0.14), 85.2°(0.13), 86.7°(0.14), 89.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100239 | 6.13 6.13 6.13
132 132 68
Th 0.750 0.250 0.500
Th 0.250 0.750 0.500
Th 0.500 0.500 0.000
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YBeP.
The XRD pattern shows main peaks at: 22.0°(0.12), 27.9°(0.41), 35.8°(1.0), 45.0°(0.1), 49.3°(0.25), 53.7°(0.14), 54.6°(0.07), 57.6°(0.05), 62.4°(0.19), 68.9°(0.18), 76.9°(0.1), 83.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-182654 | 3.70 3.70 4.03
90 90 120
Y 0.000 0.000 -0.000
Be 0.333 0.667 0.500
P 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CoAuO2.
The XRD pattern shows main peaks at: 14.5°(0.5), 29.2°(0.49), 36.0°(0.4), 37.0°(1.0), 40.9°(0.53), 43.6°(0.1), 44.4°(0.07), 50.2°(0.13), 54.0°(0.38), 60.4°(0.06), 62.6°(0.22), 64.0°(0.22), 71.9°(0.25), 76.3°(0.12), 78.8°(0.09), 82.9°(0.08), 88.6°(0.09).
Generate atomic structure descrip... | JVASP-36851 | 2.91 2.91 6.35
76 76 60
Co 0.500 0.500 0.500
Au 0.000 0.000 0.000
O 0.885 0.885 0.345
O 0.115 0.115 0.655 |
Below is a description of a material. | The chemical formula is: HfGeTe.
The XRD pattern shows main peaks at: 20.8°(0.18), 25.1°(0.38), 31.0°(0.48), 31.4°(0.15), 32.4°(0.61), 34.1°(0.54), 38.8°(0.89), 39.2°(1.0), 46.5°(0.65), 51.5°(0.06), 53.6°(0.15), 57.0°(0.19), 59.0°(0.3), 62.4°(0.55), 64.7°(0.06), 67.9°(0.21), 73.7°(0.09), 77.3°(0.11), 78.3°(0.35), 81.1°... | JVASP-17280 | 3.90 3.90 8.54
90 90 90
Hf 0.500 0.000 0.754
Hf 0.000 0.500 0.246
Ge 0.500 0.500 0.000
Ge 0.000 0.000 0.000
Te 0.000 0.500 0.623
Te 0.500 0.000 0.377 |
Below is a description of a material. | The chemical formula is: Pr2GaAg.
The XRD pattern shows main peaks at: 33.8°(1.0), 48.6°(0.18), 60.5°(0.37), 71.2°(0.1), 81.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171357 | 5.30 5.30 5.30
60 60 60
Pr -0.000 -0.000 0.000
Pr 0.500 0.500 0.500
Ga 0.750 0.750 0.750
Ag 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Y2MgC.
The XRD pattern shows main peaks at: 10.3°(0.61), 29.0°(0.17), 29.4°(0.11), 33.0°(1.0), 39.3°(0.1), 51.3°(0.2), 52.5°(0.05), 62.4°(0.15), 84.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187924 | 3.56 3.56 17.17
90 90 120
Y 0.333 0.667 0.421
Y 0.667 0.333 0.579
Y 0.667 0.333 0.921
Y 0.333 0.667 0.079
Mg 0.333 0.667 0.750
Mg 0.667 0.333 0.250
C -0.000 0.000 0.500
C -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: NaCu2Si2.
The XRD pattern shows main peaks at: 18.1°(0.59), 31.1°(0.09), 35.2°(0.15), 36.2°(1.0), 44.5°(0.45), 48.7°(0.4), 51.7°(0.06), 58.0°(0.06), 59.0°(0.08), 64.8°(0.15), 65.6°(0.13), 67.9°(0.06), 74.4°(0.06), 76.5°(0.18), 85.1°(0.16).
Generate atomic structure description with lattice leng... | JVASP-155771 | 5.69 5.69 5.69
138 138 60
Na 0.000 0.000 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Si 0.380 0.380 -0.000
Si 0.620 0.620 0.000 |
Below is a description of a material. | The chemical formula is: ScCO.
The XRD pattern shows main peaks at: 22.9°(1.0), 26.9°(0.32), 35.5°(0.31), 46.7°(0.12), 47.4°(0.33), 53.3°(0.44), 54.7°(0.1), 60.6°(0.06), 68.8°(0.17), 80.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-113534 | 3.83 3.83 3.89
90 90 120
Sc 0.667 0.333 0.000
C 0.000 0.000 0.000
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: KNa2SbF6.
The XRD pattern shows main peaks at: 16.6°(0.55), 19.1°(0.91), 27.2°(1.0), 38.8°(0.62), 43.6°(0.36), 48.1°(0.37), 56.1°(0.4).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110708 | 6.56 6.56 6.56
60 60 60
K 0.500 0.500 0.500
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Sb 0.000 0.000 0.000
F 0.765 0.235 0.235
F 0.235 0.235 0.765
F 0.235 0.765 0.765
F 0.235 0.765 0.235
F 0.765 0.235 0.765
F 0.765 0.765 0.235 |
Below is a description of a material. | The chemical formula is: SmBiS3.
The XRD pattern shows main peaks at: 16.3°(0.23), 18.2°(0.2), 23.0°(0.67), 24.8°(0.68), 25.7°(1.0), 27.4°(0.49), 28.6°(0.91), 32.0°(0.64), 33.2°(0.34), 34.2°(0.62), 36.9°(0.28), 40.5°(0.29), 43.1°(0.41), 44.8°(0.54), 47.3°(0.64), 47.8°(0.22), 48.4°(0.21), 50.1°(0.18), 52.4°(0.44), 68.1°... | JVASP-147207 | 4.05 10.88 11.00
90 90 90
Sm 0.250 0.173 0.490
Sm 0.250 0.327 0.990
Sm 0.750 0.827 0.510
Sm 0.750 0.673 0.010
Bi 0.750 0.469 0.675
Bi 0.750 0.031 0.175
Bi 0.250 0.531 0.325
Bi 0.250 0.969 0.825
S 0.250 0.197 0.224
S 0.250 0.303 0.724
S 0.250 0.561 0.884
S 0.250 0.939 0.384
S 0.750 0.439 0.116
S 0.250 0.865 0.048
S 0.75... |
Below is a description of a material. | The chemical formula is: BiWO.
The XRD pattern shows main peaks at: 29.5°(0.23), 34.7°(1.0), 36.0°(0.21), 47.2°(0.13), 52.4°(0.23), 63.8°(0.19), 64.3°(0.18), 65.2°(0.24), 87.0°(0.09), 87.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180384 | 3.49 3.49 5.00
90 90 120
Bi -0.000 0.000 0.000
W 0.667 0.333 0.500
O 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: ZnCS.
The XRD pattern shows main peaks at: 25.1°(0.65), 27.3°(1.0), 37.4°(0.54), 44.1°(0.71), 51.4°(0.11), 52.7°(0.8), 56.3°(0.11), 59.2°(0.14), 62.6°(0.12), 70.0°(0.08), 74.2°(0.28), 76.7°(0.13), 81.2°(0.11), 87.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-117939 | 4.10 4.10 3.27
90 90 120
Zn 0.667 0.333 0.000
C 0.000 0.000 0.000
S 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Ar3Nd.
The XRD pattern shows main peaks at: 15.8°(0.39), 22.5°(0.38), 27.6°(1.0), 32.0°(0.51), 35.9°(0.25), 39.5°(0.18), 45.9°(0.35), 48.8°(0.12), 51.7°(0.09), 54.4°(0.41), 57.0°(0.11), 59.6°(0.06), 62.1°(0.11), 66.9°(0.05), 69.3°(0.07), 73.8°(0.14), 76.1°(0.15), 78.3°(0.05), 84.9°(0.1), 89.3°(... | JVASP-125044 | 5.59 5.59 5.59
90 90 90
Ar 0.000 0.500 0.500
Ar 0.500 0.000 0.500
Ar 0.500 0.500 0.000
Nd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ca6In2NF.
The XRD pattern shows main peaks at: 18.0°(0.18), 25.6°(0.41), 31.4°(1.0), 36.5°(0.64), 45.1°(0.15), 52.5°(0.44), 62.5°(0.4), 65.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38040 | 6.97 6.97 6.97
60 60 60
Ca 0.241 0.759 0.759
Ca 0.241 0.759 0.241
Ca 0.759 0.241 0.759
Ca 0.759 0.759 0.241
Ca 0.241 0.241 0.759
Ca 0.759 0.241 0.241
In 0.250 0.250 0.250
In 0.750 0.750 0.750
N 0.000 0.000 0.000
F 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TmMgGa.
The XRD pattern shows main peaks at: 14.3°(0.16), 20.4°(0.27), 24.9°(0.21), 28.8°(0.34), 32.3°(0.69), 35.5°(1.0), 38.4°(0.24), 41.4°(0.23), 43.8°(0.25), 48.9°(0.05), 51.2°(0.15), 53.2°(0.21), 57.6°(0.35), 61.8°(0.05), 69.6°(0.25), 71.7°(0.12), 80.5°(0.05), 88.0°(0.09).
Generate atomic s... | JVASP-16404 | 7.16 7.16 4.36
90 90 120
Tm 0.426 0.000 0.000
Tm 0.574 0.574 0.000
Tm 0.000 0.426 0.000
Mg 0.756 0.000 0.500
Mg 0.244 0.244 0.500
Mg 0.000 0.756 0.500
Ga 0.667 0.333 0.500
Ga 0.333 0.667 0.500
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbCuGe.
The XRD pattern shows main peaks at: 23.9°(0.22), 35.3°(1.0), 42.1°(0.52), 52.6°(0.09), 56.1°(0.26), 69.5°(0.22), 72.5°(0.24), 76.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15518 | 4.29 4.29 6.96
90 90 120
Yb 0.000 0.000 0.504
Yb 0.000 0.000 0.004
Cu 0.333 0.667 0.754
Cu 0.667 0.333 0.254
Ge 0.667 0.333 0.754
Ge 0.333 0.667 0.254 |
Below is a description of a material. | The chemical formula is: RbMoCl.
The XRD pattern shows main peaks at: 19.1°(0.25), 30.4°(0.41), 33.3°(1.0), 36.1°(0.12), 45.7°(0.85), 59.6°(0.18), 68.3°(0.24), 70.0°(0.11), 73.3°(0.2), 78.2°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-120972 | 5.38 5.38 2.94
90 90 120
Rb 0.667 0.333 0.000
Mo 0.333 0.667 0.000
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Y2O3.
The XRD pattern shows main peaks at: 28.1°(0.35), 30.5°(0.34), 32.0°(1.0), 41.9°(0.33), 49.7°(0.43), 55.2°(0.34), 59.5°(0.27), 60.4°(0.18), 67.0°(0.08), 77.4°(0.11), 81.9°(0.15), 84.7°(0.1), 87.9°(0.07), 89.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-7765 | 3.67 3.67 5.86
90 90 119
Y 0.333 0.667 0.249
Y 0.667 0.333 0.751
O 0.333 0.667 0.647
O 0.667 0.333 0.353
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrAs.
The XRD pattern shows main peaks at: 21.4°(0.16), 25.8°(1.0), 28.7°(0.09), 36.1°(0.91), 37.6°(0.8), 46.1°(0.17), 49.1°(0.17), 53.1°(0.28), 60.9°(0.13), 66.8°(0.26), 72.5°(0.14), 76.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9073 | 8.30 8.30 6.22
90 90 119
Sr 0.000 0.647 0.500
Sr 0.353 0.353 0.500
Sr 0.647 0.000 0.500
Sr 0.000 0.313 0.000
Sr 0.687 0.687 0.000
Sr 0.313 0.000 0.000
As 0.667 0.333 0.211
As 0.667 0.333 0.789
As 0.333 0.667 0.789
As 0.333 0.667 0.211
As 0.000 0.000 0.705
As 0.000 0.000 0.295 |
Below is a description of a material. | The chemical formula is: K2SiF6.
The XRD pattern shows main peaks at: 19.2°(0.83), 31.5°(0.71), 38.9°(1.0), 45.2°(0.87), 65.8°(0.4), 83.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20835 | 5.68 5.68 5.68
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Si 0.000 0.000 0.000
F 0.214 0.786 0.786
F 0.214 0.786 0.214
F 0.786 0.214 0.786
F 0.786 0.214 0.214
F 0.786 0.786 0.214
F 0.214 0.214 0.786 |
Below is a description of a material. | The chemical formula is: Be2TcPt.
The XRD pattern shows main peaks at: 20.7°(0.1), 28.8°(1.0), 41.6°(0.35), 42.1°(0.19), 43.9°(0.64), 55.3°(0.17), 60.7°(0.13), 63.6°(0.21), 71.9°(0.15), 78.2°(0.13), 82.1°(0.06), 84.1°(0.05), 86.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-74937 | 4.90 4.90 4.90
140 140 57
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Tc 0.750 0.250 0.500
Pt 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: USiPd.
The XRD pattern shows main peaks at: 23.7°(0.36), 25.8°(0.09), 27.0°(0.12), 34.2°(0.43), 35.3°(1.0), 38.4°(0.18), 40.9°(0.11), 41.5°(0.25), 54.2°(0.06), 55.1°(0.11), 55.6°(0.15), 57.8°(0.11), 58.8°(0.16), 59.7°(0.08), 63.6°(0.07), 68.1°(0.18), 70.5°(0.06), 71.7°(0.11), 76.6°(0.08), 78.9°... | JVASP-151113 | 4.35 6.92 7.48
90 90 90
U 0.250 -0.003 0.804
U 0.750 0.503 0.304
U 0.750 0.003 0.196
U 0.250 0.497 0.696
Si 0.250 0.792 0.404
Si 0.750 0.708 0.904
Si 0.750 0.208 0.596
Si 0.250 0.292 0.096
Pd 0.250 0.184 0.422
Pd 0.750 0.316 0.922
Pd 0.750 0.816 0.578
Pd 0.250 0.684 0.078 |
Below is a description of a material. | The chemical formula is: TlPAuSe3.
The XRD pattern shows main peaks at: 12.2°(0.34), 16.3°(0.15), 21.7°(0.29), 24.5°(0.07), 28.9°(0.72), 29.5°(0.51), 29.9°(1.0), 32.0°(0.42), 33.7°(0.21), 35.0°(0.32), 36.3°(0.23), 43.7°(0.23), 45.0°(0.26), 48.5°(0.08), 50.4°(0.17), 50.9°(0.19), 53.1°(0.29), 58.2°(0.17), 59.5°(0.15), 61... | JVASP-86229 | 7.12 7.12 8.35
91 114 118
Tl 0.943 0.286 0.229
Tl 0.057 0.714 0.771
P 0.622 0.031 0.653
P 0.378 0.969 0.347
Au 0.760 0.760 -0.000
Au 0.240 0.240 0.000
Se 0.423 0.764 0.187
Se 0.519 0.322 0.327
Se 0.577 0.236 0.813
Se 0.481 0.678 0.673
Se 0.005 0.809 0.327
Se 0.995 0.191 0.673 |
Below is a description of a material. | The chemical formula is: TiVO4.
The XRD pattern shows main peaks at: 25.4°(1.0), 37.2°(0.06), 38.1°(0.2), 38.7°(0.07), 48.2°(0.29), 54.3°(0.16), 55.2°(0.17), 63.0°(0.15), 70.5°(0.07), 75.5°(0.11), 83.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122525 | 3.78 9.45 3.78
90 90 90
Ti 0.000 0.750 0.500
Ti 0.500 0.250 -0.000
V 0.500 0.500 0.500
V 1.000 0.000 0.000
O -0.000 0.963 0.500
O 0.500 0.463 -0.000
O -0.000 0.537 0.500
O 0.500 0.037 0.000
O 0.500 0.294 0.500
O 0.000 0.794 0.000
O 0.000 0.206 -0.000
O 0.500 0.706 0.500 |
Below is a description of a material. | The chemical formula is: BiSeBr.
The XRD pattern shows main peaks at: 13.6°(0.5), 19.9°(0.38), 23.0°(0.44), 27.3°(0.13), 29.4°(1.0), 30.5°(0.26), 31.6°(0.18), 33.4°(0.55), 35.1°(0.38), 36.7°(0.14), 41.5°(0.11), 42.9°(0.17), 43.6°(0.25), 46.2°(0.31), 48.3°(0.19), 49.9°(0.31), 56.1°(0.17), 61.8°(0.11), 66.2°(0.1), 67.1°(... | JVASP-32778 | 4.15 8.30 10.59
90 90 90
Bi 0.250 0.867 0.133
Bi 0.250 0.367 0.367
Bi 0.750 0.633 0.633
Bi 0.750 0.133 0.867
Se 0.750 0.317 0.549
Se 0.250 0.183 0.049
Se 0.250 0.683 0.451
Se 0.750 0.817 0.951
Br 0.750 0.020 0.313
Br 0.750 0.520 0.187
Br 0.250 0.980 0.687
Br 0.250 0.480 0.813 |
Below is a description of a material. | The chemical formula is: Rb2TiCu2S4.
The XRD pattern shows main peaks at: 13.4°(0.09), 15.8°(0.07), 20.8°(0.13), 22.4°(0.1), 23.4°(0.19), 26.2°(0.15), 27.0°(0.25), 30.3°(1.0), 31.9°(0.07), 34.8°(0.76), 35.4°(0.07), 41.1°(0.14), 42.3°(0.06), 45.8°(0.39), 53.9°(0.14), 55.9°(0.33), 63.2°(0.07), 66.7°(0.13), 75.0°(0.07), 7... | JVASP-10085 | 5.61 5.61 13.20
90 90 90
Rb 0.762 0.762 0.000
Rb 0.238 0.762 0.500
Rb 0.762 0.238 0.500
Rb 0.238 0.238 0.000
Ti 0.500 0.500 0.750
Ti 0.500 0.500 0.250
Cu 0.500 0.000 0.250
Cu 0.000 0.500 0.250
Cu 0.000 0.500 0.750
Cu 0.500 0.000 0.750
S 0.262 0.738 0.152
S 0.738 0.738 0.652
S 0.262 0.262 0.652
S 0.738 0.738 0.348
S 0.7... |
Below is a description of a material. | The chemical formula is: LiBi2Rh.
The XRD pattern shows main peaks at: 22.2°(0.09), 25.6°(0.37), 36.6°(1.0), 45.2°(0.13), 52.7°(0.18), 59.5°(0.17), 65.9°(0.35), 77.8°(0.11), 83.5°(0.09), 89.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179788 | 4.91 4.91 4.91
60 60 60
Li -0.000 -0.000 0.000
Bi 0.750 0.750 0.750
Bi 0.250 0.250 0.250
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4GaCu.
The XRD pattern shows main peaks at: 15.5°(0.32), 25.4°(0.12), 29.9°(1.0), 31.2°(0.65), 36.2°(0.18), 39.6°(0.1), 47.6°(0.38), 52.1°(0.35), 54.7°(0.08), 61.3°(0.12), 62.0°(0.26), 73.3°(0.23), 76.8°(0.05), 84.6°(0.07), 85.3°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-64724 | 7.02 7.02 7.02
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Ga 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Na2ThF6.
The XRD pattern shows main peaks at: 17.1°(1.0), 23.1°(0.12), 28.9°(0.63), 29.9°(0.28), 34.6°(0.17), 38.1°(0.24), 42.0°(0.39), 46.4°(0.12), 47.2°(0.07), 50.6°(0.15), 52.4°(0.36), 53.0°(0.14), 56.9°(0.09), 58.6°(0.07), 59.9°(0.08), 68.3°(0.1), 69.8°(0.09), 73.7°(0.09), 85.5°(0.1).
Gener... | JVASP-21037 | 5.98 5.98 3.85
90 90 120
Na 0.667 0.333 0.420
Na 0.333 0.667 0.580
Th 0.000 0.000 0.000
F 0.253 0.253 0.500
F 0.747 -0.000 0.500
F -0.000 0.747 0.500
F 0.000 0.383 0.000
F 0.383 0.000 0.000
F 0.617 0.617 0.000 |
Below is a description of a material. | The chemical formula is: ReAsPt2.
The XRD pattern shows main peaks at: 24.4°(0.09), 40.3°(1.0), 58.4°(0.19), 73.4°(0.37), 87.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75848 | 4.47 4.47 4.47
60 60 60
Re 0.750 0.750 0.750
As 0.500 0.500 0.500
Pt 0.000 0.000 0.000
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: B2Mo2Ir.
The XRD pattern shows main peaks at: 15.2°(0.21), 22.3°(0.11), 29.9°(0.33), 31.4°(0.23), 37.7°(0.15), 38.2°(0.32), 41.5°(1.0), 46.8°(0.07), 49.2°(0.25), 56.3°(0.14), 58.1°(0.06), 69.7°(0.13), 72.2°(0.12), 78.0°(0.07), 82.4°(0.1).
Generate atomic structure description with lattice lengt... | JVASP-59654 | 3.27 7.40 9.43
90 90 90
B 0.500 0.124 0.263
B 0.000 0.615 0.041
B 0.000 0.385 0.959
B 0.000 0.376 0.763
B 0.500 0.115 0.459
B 0.000 0.624 0.237
B 0.500 0.876 0.737
B 0.500 0.885 0.541
Mo 0.000 0.927 0.362
Mo 0.500 0.573 0.862
Mo 0.000 0.310 0.370
Mo 0.500 0.190 0.870
Mo 0.000 0.073 0.638
Mo 0.000 0.690 0.630
Mo 0.500 0... |
Below is a description of a material. | The chemical formula is: Sr2ZrO4.
The XRD pattern shows main peaks at: 13.8°(0.14), 30.1°(1.0), 30.6°(0.69), 41.4°(0.12), 42.3°(0.17), 43.8°(0.39), 53.1°(0.2), 54.0°(0.4), 61.9°(0.07), 62.5°(0.19), 63.6°(0.12), 72.2°(0.12), 79.4°(0.09), 87.4°(0.09), 88.2°(0.11).
Generate atomic structure description with lattice length... | JVASP-35505 | 4.14 4.14 7.04
107 107 90
Sr 0.353 0.353 0.706
Sr 0.647 0.647 0.294
Zr 0.000 0.000 0.000
O 0.165 0.165 0.331
O 0.835 0.835 0.669
O 0.000 0.500 0.000
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NdSiIr.
The XRD pattern shows main peaks at: 24.3°(0.2), 28.1°(0.18), 31.5°(1.0), 34.6°(0.58), 40.1°(0.08), 42.7°(0.19), 45.1°(0.09), 47.4°(0.21), 54.0°(0.49), 58.0°(0.05), 60.0°(0.19), 61.9°(0.09), 63.8°(0.09), 67.5°(0.16), 76.4°(0.19), 78.1°(0.06), 81.5°(0.19), 83.2°(0.05).
Generate atomic st... | JVASP-143095 | 6.36 6.36 6.36
90 90 90
Nd 0.871 0.871 0.871
Nd 0.629 0.129 0.371
Nd 0.129 0.371 0.629
Nd 0.371 0.629 0.129
Si 0.586 0.586 0.586
Si 0.914 0.414 0.086
Si 0.414 0.086 0.914
Si 0.086 0.914 0.414
Ir 0.183 0.183 0.183
Ir 0.317 0.817 0.683
Ir 0.817 0.683 0.317
Ir 0.683 0.317 0.817 |
Below is a description of a material. | The chemical formula is: Li3Nb4FeO12.
The XRD pattern shows main peaks at: 11.8°(0.05), 23.7°(1.0), 32.2°(0.36), 35.3°(0.23), 42.7°(0.1), 48.5°(0.21), 52.6°(0.28), 56.7°(0.09), 61.1°(0.09), 63.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-144027 | 5.60 11.11 9.93
27 49 54
Li 0.278 0.509 0.277
Li 0.768 -0.007 0.789
Li 0.790 0.500 0.782
Nb -0.024 0.007 0.998
Nb 0.009 0.482 0.006
Nb 0.494 0.991 0.515
Nb 0.496 0.509 0.483
Fe 0.313 0.007 0.300
O 0.871 0.701 0.204
O 0.105 0.834 0.708
O 0.566 0.179 0.888
O 0.233 0.662 0.575
O 0.737 0.365 0.367
O 0.222 0.140 0.601
O 0.8... |
Below is a description of a material. | The chemical formula is: CrPb.
The XRD pattern shows main peaks at: 25.1°(0.42), 35.8°(1.0), 44.3°(0.14), 51.6°(0.19), 58.2°(0.19), 64.4°(0.39), 76.0°(0.11), 81.5°(0.1), 86.9°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127350 | 3.54 3.54 3.54
90 90 90
Cr 0.000 0.000 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mn2CuN2.
The XRD pattern shows main peaks at: 38.8°(1.0), 45.3°(0.55), 65.9°(0.15), 79.2°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102827 | 2.83 2.83 12.11
90 90 90
Mn 0.750 0.750 0.085
Mn 0.750 0.750 0.415
Mn 0.250 0.250 0.915
Mn 0.250 0.250 0.585
Cu 0.750 0.750 0.750
Cu 0.250 0.250 0.250
N 0.750 0.750 0.588
N 0.750 0.750 0.912
N 0.250 0.250 0.412
N 0.250 0.250 0.088 |
Below is a description of a material. | The chemical formula is: Tl2FeCu3S4.
The XRD pattern shows main peaks at: 24.3°(0.64), 26.4°(0.41), 30.7°(1.0), 33.2°(0.11), 35.9°(0.98), 40.9°(0.23), 47.7°(0.4), 54.2°(0.17), 55.3°(0.2), 57.8°(0.33), 64.6°(0.13), 69.8°(0.11), 76.0°(0.08), 78.1°(0.07), 81.0°(0.19).
Generate atomic structure description with lattice len... | JVASP-107734 | 3.81 3.81 13.50
90 90 90
Tl 0.500 0.000 0.736
Tl 0.000 0.500 0.264
Fe 0.500 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.000 0.000 0.000
Cu 0.500 0.500 0.500
S 0.000 0.500 0.899
S 0.500 0.000 0.394
S 0.500 0.000 0.101
S 0.000 0.500 0.606 |
Below is a description of a material. | The chemical formula is: MgFeO3.
The XRD pattern shows main peaks at: 24.1°(0.77), 34.4°(1.0), 49.4°(0.65), 55.7°(0.23), 61.5°(0.34), 72.4°(0.33), 77.6°(0.09), 82.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92761 | 3.69 3.69 3.69
90 90 90
Mg 0.500 0.500 0.500
Fe 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Dy2CdS4.
The XRD pattern shows main peaks at: 13.6°(0.21), 22.3°(0.17), 26.3°(1.0), 27.5°(0.17), 31.8°(0.32), 41.7°(0.43), 45.6°(0.64), 66.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11433 | 7.96 7.96 7.96
60 60 60
Dy 0.500 0.500 0.000
Dy 0.500 0.500 0.500
Dy 0.000 0.500 0.500
Dy 0.500 0.000 0.500
Cd 0.875 0.875 0.875
Cd 0.125 0.125 0.125
S 0.743 0.743 0.743
S 0.257 0.257 0.729
S 0.257 0.729 0.257
S 0.729 0.257 0.257
S 0.743 0.271 0.743
S 0.271 0.743 0.743
S 0.257 0.257 0.257
S 0.743 0.743 0.271 |
Below is a description of a material. | The chemical formula is: Rb3AuF6.
The XRD pattern shows main peaks at: 16.3°(0.2), 18.8°(0.15), 26.8°(1.0), 38.2°(0.37), 47.3°(0.42), 55.2°(0.22), 69.1°(0.08), 75.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103209 | 6.66 6.66 6.66
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Rb 0.500 0.500 0.500
Au 0.000 0.000 0.000
F 0.226 0.226 0.774
F 0.226 0.774 0.774
F 0.774 0.774 0.226
F 0.226 0.774 0.226
F 0.774 0.226 0.774
F 0.774 0.226 0.226 |
Below is a description of a material. | The chemical formula is: Ba4LiV.
The XRD pattern shows main peaks at: 15.1°(0.9), 29.2°(1.0), 30.5°(0.93), 35.4°(0.34), 38.7°(0.24), 46.5°(0.36), 50.9°(0.38), 53.4°(0.21), 59.7°(0.13), 60.5°(0.38), 63.5°(0.09), 65.7°(0.11), 71.4°(0.21), 74.8°(0.06), 82.2°(0.07), 82.9°(0.08), 85.5°(0.06), 87.5°(0.05).
Generate atomic st... | JVASP-64758 | 7.18 7.18 7.18
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Li 0.250 0.250 0.250
V 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeN.
The XRD pattern shows main peaks at: 36.8°(1.0), 42.8°(0.26), 62.1°(0.37), 74.4°(0.31), 78.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15718 | 2.99 2.99 2.99
60 60 60
Fe 0.000 0.000 0.000
N 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PtBr3.
The XRD pattern shows main peaks at: 9.4°(1.0), 18.8°(0.18), 26.2°(0.62), 27.9°(0.17), 28.4°(0.06), 32.5°(0.1), 34.3°(0.94), 38.2°(0.08), 40.6°(0.29), 46.9°(0.08), 48.3°(0.25), 51.6°(0.34), 53.9°(0.08), 56.4°(0.11), 58.8°(0.12), 77.9°(0.06).
Generate atomic structure description with lat... | JVASP-125236 | 3.83 3.83 9.42
90 90 124
Pt 0.250 0.250 0.125
Br 0.250 0.250 0.625
Br 0.750 0.750 0.307
Br 0.750 0.750 0.943 |
Below is a description of a material. | The chemical formula is: Tm2CuPt.
The XRD pattern shows main peaks at: 22.5°(0.09), 37.2°(1.0), 43.9°(0.05), 53.6°(0.17), 67.1°(0.34), 79.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41473 | 4.83 4.83 4.83
60 60 60
Tm 0.000 0.000 0.000
Tm 0.500 0.500 0.500
Cu 0.250 0.250 0.250
Pt 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BePdBr.
The XRD pattern shows main peaks at: 23.0°(0.82), 27.1°(0.93), 35.8°(0.58), 40.3°(0.95), 46.9°(0.14), 49.3°(1.0), 55.0°(0.17), 55.9°(0.11), 61.3°(0.11), 63.5°(0.11), 70.4°(0.15), 71.2°(0.34), 73.3°(0.16), 79.8°(0.24), 87.1°(0.1).
Generate atomic structure description with lattice length... | JVASP-134005 | 4.47 4.47 3.29
90 90 120
Be 0.000 0.000 0.000
Pd 0.667 0.333 0.000
Br 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Ge3Rh5.
The XRD pattern shows main peaks at: 32.4°(0.26), 36.6°(0.15), 37.6°(0.32), 40.8°(1.0), 41.4°(0.28), 43.3°(0.35), 45.6°(0.5), 50.2°(0.07), 51.5°(0.09), 54.5°(0.07), 59.9°(0.07), 60.5°(0.1), 63.3°(0.16), 70.3°(0.06), 71.8°(0.16), 73.7°(0.06), 74.8°(0.06), 81.0°(0.18), 82.7°(0.05), 87.9°(... | JVASP-85485 | 3.98 5.53 10.62
90 90 89
Ge 0.500 0.907 0.345
Ge 0.000 0.500 0.500
Ge 0.500 0.407 0.155
Ge 0.500 0.093 0.655
Ge 0.500 0.593 0.845
Ge 0.000 -0.000 0.000
Rh -0.000 0.342 0.715
Rh 0.000 0.158 0.215
Rh -0.000 0.842 0.785
Rh 0.500 0.836 0.109
Rh 0.500 0.164 0.891
Rh 0.500 0.664 0.609
Rh 0.000 0.000 0.500
Rh 0.500 0.336 0.39... |
Below is a description of a material. | The chemical formula is: TmFe2SiC.
The XRD pattern shows main peaks at: 17.0°(0.14), 21.6°(0.11), 25.6°(0.22), 26.6°(0.13), 28.9°(0.14), 31.7°(0.32), 35.5°(0.49), 37.0°(0.49), 37.3°(1.0), 38.0°(0.54), 44.1°(0.27), 49.5°(0.24), 52.2°(0.09), 54.8°(0.25), 59.9°(0.15), 61.4°(0.12), 63.3°(0.19), 66.3°(0.22), 68.4°(0.15), 69... | JVASP-99438 | 5.53 5.53 6.70
90 90 141
Tm 0.549 0.451 0.250
Tm 0.451 0.549 0.750
Fe 0.835 0.165 0.061
Fe 0.165 0.835 0.939
Fe 0.165 0.835 0.561
Fe 0.835 0.165 0.439
Si 0.270 0.730 0.250
Si 0.730 0.270 0.750
C 0.000 0.000 0.000
C 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BaGeO2.
The XRD pattern shows main peaks at: 16.5°(0.09), 24.7°(0.08), 29.8°(1.0), 33.4°(0.27), 35.2°(0.62), 41.9°(0.08), 49.3°(0.37), 50.6°(0.2), 57.5°(0.2), 59.9°(0.31), 62.0°(0.19), 74.4°(0.06), 80.1°(0.16), 80.9°(0.09), 82.2°(0.06), 84.0°(0.08), 85.1°(0.09).
Generate atomic structure descri... | JVASP-114040 | 3.61 3.61 5.37
90 90 90
Ba 0.500 0.500 0.541
Ge 0.000 0.000 0.043
O 0.000 0.000 0.383
O 0.500 0.500 0.043 |
Below is a description of a material. | The chemical formula is: BaYSn4.
The XRD pattern shows main peaks at: 17.1°(0.08), 28.1°(0.25), 33.0°(1.0), 34.6°(0.44), 40.1°(0.07), 49.7°(0.1), 52.9°(0.39), 58.0°(0.33), 68.4°(0.13), 69.3°(0.2), 79.8°(0.05), 82.4°(0.25), 86.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-182565 | 6.36 6.36 6.36
60 60 60
Ba 0.750 0.750 0.750
Y -0.000 -0.000 -0.000
Sn 0.373 0.373 0.880
Sn 0.373 0.880 0.373
Sn 0.880 0.373 0.373
Sn 0.373 0.373 0.373 |
Below is a description of a material. | The chemical formula is: SmNiGe2.
The XRD pattern shows main peaks at: 23.6°(0.07), 30.5°(0.21), 32.2°(0.06), 34.1°(1.0), 38.7°(0.29), 40.6°(0.06), 42.7°(0.31), 43.1°(0.27), 48.7°(0.12), 54.1°(0.13), 55.9°(0.2), 59.4°(0.16), 62.3°(0.19), 67.0°(0.09), 69.5°(0.05), 71.2°(0.11), 72.7°(0.11), 73.3°(0.11).
Generate atomic s... | JVASP-37587 | 4.24 4.19 8.60
75 90 90
Sm 0.250 0.892 0.216
Sm 0.750 0.108 0.784
Ni 0.750 0.319 0.362
Ni 0.250 0.681 0.638
Ge 0.750 0.458 0.084
Ge 0.250 0.251 0.498
Ge 0.750 0.749 0.502
Ge 0.250 0.542 0.916 |
Below is a description of a material. | The chemical formula is: LaCd2Cu.
The XRD pattern shows main peaks at: 35.5°(1.0), 51.0°(0.16), 63.7°(0.35), 75.1°(0.11), 85.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110505 | 5.06 5.06 5.06
60 60 60
La 0.000 0.000 0.000
Cd 0.250 0.250 0.250
Cd 0.500 0.500 0.500
Cu 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CaMg.
The XRD pattern shows main peaks at: 8.0°(0.05), 24.2°(0.07), 28.0°(0.22), 29.2°(0.09), 32.5°(1.0), 43.4°(0.12), 49.6°(0.17), 50.3°(0.07), 60.5°(0.25), 82.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78805 | 3.67 3.67 11.05
90 90 120
Ca 0.667 0.333 0.645
Ca 0.333 0.667 0.355
Mg 0.333 0.667 0.891
Mg 0.667 0.333 0.109 |
Below is a description of a material. | The chemical formula is: ScSn3.
The XRD pattern shows main peaks at: 22.3°(0.11), 31.0°(0.35), 32.6°(0.23), 36.2°(1.0), 45.6°(0.18), 58.2°(0.17), 58.6°(0.26), 67.4°(0.23), 70.5°(0.15), 87.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30469 | 6.34 6.34 5.77
90 90 120
Sc 0.333 0.667 0.750
Sc 0.667 0.333 0.250
Sn 0.169 0.337 0.250
Sn 0.663 0.831 0.250
Sn 0.169 0.831 0.250
Sn 0.831 0.663 0.750
Sn 0.337 0.169 0.750
Sn 0.831 0.169 0.750 |
Below is a description of a material. | The chemical formula is: BaDyO3.
The XRD pattern shows main peaks at: 28.6°(1.0), 40.9°(0.29), 50.7°(0.42), 59.2°(0.17), 67.1°(0.18), 74.5°(0.06), 81.7°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108611 | 4.41 4.41 4.41
90 90 90
Ba 0.000 0.000 0.000
Dy 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sm2MgTl.
The XRD pattern shows main peaks at: 20.1°(0.27), 33.2°(1.0), 39.1°(0.16), 47.6°(0.2), 52.2°(0.07), 59.2°(0.41), 63.2°(0.05), 69.6°(0.13), 73.3°(0.05), 79.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37272 | 5.40 5.40 5.40
60 60 60
Sm 0.000 0.000 0.000
Sm 0.500 0.500 0.500
Mg 0.250 0.250 0.250
Tl 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Li2FeF5.
The XRD pattern shows main peaks at: 13.2°(0.13), 19.9°(1.0), 20.5°(0.57), 21.9°(0.36), 22.6°(0.35), 26.6°(0.28), 27.2°(0.1), 27.7°(0.23), 34.2°(0.1), 38.3°(0.08), 40.3°(0.49), 41.8°(0.45), 42.4°(0.45), 53.6°(0.17), 54.2°(0.11), 55.4°(0.24), 55.9°(0.15), 56.5°(0.13), 64.4°(0.28), 66.0°... | JVASP-116895 | 5.05 5.45 7.15
108 88 119
Li 0.498 0.998 0.500
Li 0.148 0.301 0.190
Li 0.848 0.694 0.809
Li 0.498 -0.002 -0.000
Fe 0.898 0.784 0.293
Fe 0.098 0.211 0.706
F 0.563 0.407 0.161
F 0.868 0.364 0.650
F 0.240 0.179 0.450
F 0.128 0.631 0.349
F 0.294 0.016 0.750
F 0.756 0.816 0.549
F 0.925 0.173 0.935
F 0.071 0.822 0.064
F 0.43... |
Below is a description of a material. | The chemical formula is: LaSnPt.
The XRD pattern shows main peaks at: 23.4°(0.07), 24.8°(0.13), 31.3°(0.36), 32.2°(1.0), 35.0°(0.05), 37.2°(0.25), 38.2°(0.82), 42.0°(0.1), 45.3°(0.15), 46.4°(0.07), 50.8°(0.18), 54.4°(0.17), 57.6°(0.05), 61.5°(0.18), 62.9°(0.06), 65.3°(0.14), 69.0°(0.17), 71.3°(0.06), 87.3°(0.07).
Gener... | JVASP-152334 | 4.71 7.59 8.18
90 90 90
La 0.250 0.014 0.305
La 0.750 0.486 0.805
La 0.750 0.986 0.695
La 0.250 0.514 0.195
Sn 0.250 0.175 0.917
Sn 0.750 0.325 0.417
Sn 0.750 0.825 0.083
Sn 0.250 0.675 0.583
Pt 0.250 0.287 0.591
Pt 0.750 0.213 0.091
Pt 0.750 0.713 0.409
Pt 0.250 0.787 0.909 |
Below is a description of a material. | The chemical formula is: Li2Co3BiO8.
The XRD pattern shows main peaks at: 18.7°(1.0), 21.1°(0.21), 29.0°(0.08), 31.0°(0.09), 33.9°(0.22), 34.5°(0.08), 35.6°(0.44), 37.9°(0.16), 43.0°(0.41), 44.5°(0.11), 48.6°(0.14), 60.2°(0.13), 64.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinate... | JVASP-113229 | 6.18 6.18 6.18
55 55 55
Li 0.110 0.110 0.110
Li 0.890 0.890 0.890
Co -0.000 0.500 0.500
Co 0.500 -0.000 0.500
Co 0.500 0.500 0.000
Bi 0.500 0.500 0.500
O 0.242 0.711 0.242
O 0.711 0.242 0.242
O 0.732 0.732 0.732
O 0.242 0.242 0.711
O 0.758 0.758 0.289
O 0.268 0.268 0.268
O 0.289 0.758 0.758
O 0.758 0.289 0.758 |
Below is a description of a material. | The chemical formula is: USnPt.
The XRD pattern shows main peaks at: 23.9°(0.09), 27.6°(0.11), 32.2°(0.86), 35.1°(1.0), 36.8°(0.32), 42.0°(0.34), 42.9°(0.24), 43.3°(0.29), 48.9°(0.05), 51.0°(0.14), 55.9°(0.18), 58.1°(0.18), 61.9°(0.22), 67.1°(0.28), 69.1°(0.12), 72.4°(0.08), 74.2°(0.12), 77.4°(0.11).
Generate atomic st... | JVASP-150388 | 7.45 7.45 4.18
90 90 119
U 0.585 -0.000 0.500
U -0.000 0.585 0.500
U 0.415 0.415 0.500
Sn 0.254 -0.000 0.000
Sn -0.000 0.254 0.000
Sn 0.746 0.746 0.000
Pt 0.333 0.667 0.000
Pt 0.667 0.333 0.000
Pt 0.000 0.000 0.500 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.