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: BeNb.
The XRD pattern shows main peaks at: 29.7°(1.0), 42.6°(1.0), 52.8°(0.29), 61.8°(0.16), 70.0°(0.32), 77.9°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129331 | 3.00 3.00 3.00
90 90 90
Be 0.000 0.000 0.000
Nb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li2FeF4.
The XRD pattern shows main peaks at: 14.6°(1.0), 20.7°(0.05), 29.4°(0.14), 31.9°(0.07), 36.8°(0.13), 41.2°(0.06), 43.9°(0.08), 44.7°(0.08), 56.0°(0.08), 62.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43827 | 3.16 8.59 8.61
90 90 90
Li 0.000 0.258 0.488
Li 0.000 0.234 0.988
Li 0.000 0.758 0.512
Li 0.000 0.734 0.012
Fe 0.500 -0.004 0.750
Fe 0.500 0.496 0.250
F 0.000 0.111 0.635
F 0.500 0.165 0.918
F 0.500 0.328 0.418
F 0.000 0.381 0.135
F 0.000 0.611 0.365
F 0.500 0.665 0.082
F 0.500 0.828 0.582
F 0.000 0.881 0.865 |
Below is a description of a material. | The chemical formula is: BeFePt2.
The XRD pattern shows main peaks at: 26.9°(0.83), 41.7°(1.0), 45.1°(0.21), 50.1°(0.31), 57.7°(0.2), 63.2°(0.08), 67.3°(0.13), 69.7°(0.21), 73.5°(0.09), 80.8°(0.14), 84.7°(0.08), 88.3°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68294 | 4.78 4.78 4.78
135 135 65
Be 0.500 0.500 0.000
Fe 0.750 0.250 0.500
Pt 0.000 0.000 0.000
Pt 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: NbHO.
The XRD pattern shows main peaks at: 15.4°(1.0), 26.5°(0.33), 34.4°(0.35), 37.6°(0.23), 38.1°(0.22), 40.9°(0.2), 43.6°(0.16), 44.2°(0.31), 46.5°(0.11), 47.4°(0.08), 56.7°(0.16), 62.1°(0.07), 63.8°(0.22), 66.4°(0.05), 76.7°(0.07), 77.5°(0.07).
Generate atomic structure description with lat... | JVASP-121095 | 2.92 4.15 5.75
90 90 90
Nb 0.500 0.500 0.634
Nb 0.000 0.000 0.366
H 0.000 0.500 0.860
H 0.500 0.000 0.140
O 0.000 0.500 0.341
O 0.500 0.000 0.659 |
Below is a description of a material. | The chemical formula is: SrBeSe.
The XRD pattern shows main peaks at: 11.3°(0.24), 18.7°(1.0), 21.9°(0.21), 22.7°(0.11), 26.5°(0.46), 28.9°(0.11), 29.5°(0.2), 34.4°(0.09), 35.2°(0.14), 37.8°(0.17), 39.4°(0.28), 42.5°(0.25), 43.9°(0.22), 44.6°(0.07), 48.7°(0.11), 52.0°(0.12), 55.7°(0.18), 61.7°(0.08), 72.5°(0.09), 81.8°... | JVASP-135982 | 4.76 4.76 7.83
90 90 90
Sr 0.000 0.000 0.085
Be 0.000 0.000 0.478
Se 0.000 0.000 0.731 |
Below is a description of a material. | The chemical formula is: Y2ZnPb.
The XRD pattern shows main peaks at: 20.8°(0.19), 34.3°(1.0), 49.3°(0.17), 61.4°(0.28), 72.2°(0.06), 82.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81179 | 12.82 9.06 9.06
33 19 19
Y 0.750 0.000 0.000
Y 0.250 -0.000 -0.000
Zn -0.000 0.000 0.000
Pb 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: KCdAs.
The XRD pattern shows main peaks at: 11.2°(1.0), 22.4°(0.12), 29.8°(0.69), 34.0°(0.06), 35.8°(0.8), 39.3°(0.47), 41.0°(0.18), 44.3°(0.19), 45.8°(0.06), 50.2°(0.12), 52.9°(0.06), 54.4°(0.06), 56.8°(0.17), 58.1°(0.06), 62.0°(0.07), 65.5°(0.12), 69.0°(0.22), 72.6°(0.08), 74.7°(0.07), 85.9°(... | JVASP-35908 | 4.58 4.58 7.91
90 90 90
K 0.500 0.000 0.349
K 0.000 0.500 0.651
Cd 0.500 0.500 0.000
Cd 0.000 0.000 0.000
As 0.500 0.000 0.788
As 0.000 0.500 0.212 |
Below is a description of a material. | The chemical formula is: LiFeSi2O6.
The XRD pattern shows main peaks at: 10.9°(0.61), 12.7°(0.92), 19.9°(0.21), 20.7°(1.0), 22.0°(0.06), 23.2°(0.1), 25.5°(0.41), 26.0°(0.39), 26.7°(0.26), 29.7°(0.07), 35.5°(0.17), 36.5°(0.19), 37.5°(0.14), 47.4°(0.06).
Generate atomic structure description with lattice lengths, angles,... | JVASP-121919 | 5.05 7.67 8.87
65 89 89
Li 0.648 0.873 0.296
Li 0.144 0.097 0.711
Fe 0.129 0.062 0.379
Fe 0.660 0.089 0.896
Si 0.165 0.496 0.100
Si 0.161 0.897 0.103
Si 0.629 0.925 0.620
Si 0.669 0.511 0.889
O 0.295 0.032 0.923
O 0.738 0.343 0.828
O 0.804 0.932 0.461
O 0.788 0.026 0.723
O 0.290 0.945 0.251
O 0.057 0.316 0.260
O 0.840 ... |
Below is a description of a material. | The chemical formula is: ScAlCu.
The XRD pattern shows main peaks at: 10.6°(0.46), 21.3°(0.21), 22.3°(0.18), 29.1°(0.11), 34.1°(0.11), 38.0°(0.74), 39.8°(0.18), 40.5°(0.27), 41.3°(1.0), 41.9°(0.44), 43.5°(0.27), 45.6°(0.17), 52.1°(0.11), 63.6°(0.12), 64.5°(0.11), 65.7°(0.18), 70.1°(0.26), 70.6°(0.12), 73.1°(0.19), 89.0... | JVASP-166384 | 5.18 5.18 8.32
90 90 61
Sc 0.333 0.333 0.551
Sc 0.666 0.666 0.432
Sc 0.666 0.666 0.068
Sc 0.333 0.333 0.949
Al 0.995 0.995 0.489
Al 0.995 0.995 0.011
Al 0.833 0.347 0.750
Al 0.347 0.833 0.750
Cu 0.834 0.834 0.750
Cu 0.172 0.654 0.250
Cu 0.654 0.172 0.250
Cu 0.170 0.170 0.250 |
Below is a description of a material. | The chemical formula is: Tm2ZnPd.
The XRD pattern shows main peaks at: 25.7°(0.11), 36.6°(1.0), 52.7°(0.16), 65.9°(0.35), 77.8°(0.11), 89.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102134 | 4.91 4.91 4.91
60 60 60
Tm 0.250 0.250 0.250
Tm 0.750 0.750 0.750
Zn 0.000 0.000 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ZnCN2.
The XRD pattern shows main peaks at: 17.6°(0.9), 35.6°(0.3), 40.2°(0.66), 41.6°(0.48), 46.7°(1.0), 50.3°(0.5), 54.6°(0.13), 59.1°(0.1), 64.2°(0.28), 72.2°(0.26), 75.0°(0.14), 75.6°(0.15), 83.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-115758 | 5.26 5.26 5.26
28 28 28
Zn 0.000 0.000 0.000
C 0.500 0.500 0.500
N 0.773 0.773 0.773
N 0.227 0.227 0.227 |
Below is a description of a material. | The chemical formula is: AlH2.
The XRD pattern shows main peaks at: 24.8°(1.0), 32.8°(0.51), 34.3°(0.75), 38.5°(0.37), 44.4°(0.16), 46.9°(0.28), 49.5°(0.32), 50.1°(0.32), 50.9°(0.11), 57.3°(0.09), 57.8°(0.16), 64.5°(0.14), 72.3°(0.09), 74.2°(0.09), 76.3°(0.08), 77.2°(0.07), 78.5°(0.1), 79.7°(0.07), 81.2°(0.07), 83.6°(0... | JVASP-139256 | 2.76 3.89 2.81
111 90 82
Al 0.856 0.910 0.960
H 0.079 0.625 0.317
H 0.633 0.196 0.603 |
Below is a description of a material. | The chemical formula is: Rb2PbF4.
The XRD pattern shows main peaks at: 12.4°(0.28), 19.6°(0.17), 26.4°(1.0), 36.7°(0.19), 37.6°(0.27), 39.8°(0.07), 46.6°(0.33), 53.6°(0.12), 54.4°(0.13), 61.3°(0.15), 68.1°(0.06), 74.3°(0.12), 86.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-155186 | 4.78 4.78 7.88
107 107 90
Rb 0.644 0.644 0.287
Rb 0.356 0.356 0.713
Pb 0.000 0.000 0.000
F 0.500 -0.000 0.000
F -0.000 0.500 0.000
F 0.170 0.170 0.341
F 0.830 0.830 0.659 |
Below is a description of a material. | The chemical formula is: LiTaSe2.
The XRD pattern shows main peaks at: 13.1°(0.9), 29.0°(0.15), 31.9°(1.0), 39.6°(0.84), 50.2°(0.3), 51.4°(0.33), 53.3°(0.16), 54.4°(0.09), 61.8°(0.16), 66.8°(0.17), 74.7°(0.1), 77.2°(0.08), 78.1°(0.19), 88.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-107251 | 3.56 3.56 6.75
90 90 119
Li 0.000 0.000 0.500
Ta 0.000 0.000 0.000
Se 0.333 0.667 0.248
Se 0.667 0.333 0.752 |
Below is a description of a material. | The chemical formula is: Nd2MnGa6.
The XRD pattern shows main peaks at: 28.4°(0.29), 33.5°(0.05), 35.0°(1.0), 40.7°(0.59), 44.5°(0.13), 50.4°(0.07), 53.6°(0.09), 58.8°(0.36), 66.6°(0.1), 70.3°(0.27), 74.0°(0.11), 81.1°(0.08), 83.7°(0.07), 88.0°(0.05).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-162744 | 6.28 6.28 6.28
60 60 60
Ga 0.781 0.219 0.219
Ga 0.219 0.781 0.219
Ga 0.781 0.781 0.219
Ga 0.219 0.219 0.781
Ga 0.781 0.219 0.781
Ga 0.219 0.781 0.781
Mn 0.500 0.500 0.500
Nd 0.250 0.250 0.250
Nd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaBi2Sb.
The XRD pattern shows main peaks at: 12.5°(0.14), 28.4°(0.84), 31.1°(0.07), 32.4°(1.0), 40.6°(0.32), 43.5°(0.07), 52.8°(0.52), 56.0°(0.06), 58.7°(0.1), 60.1°(0.12), 61.0°(0.06), 66.5°(0.15), 67.7°(0.08), 68.7°(0.12), 71.4°(0.05), 82.1°(0.05), 82.9°(0.15), 89.0°(0.09).
Generate atomic s... | JVASP-179077 | 4.45 4.45 7.07
90 90 90
Ba 0.500 0.500 0.732
Bi 0.000 -0.000 0.043
Bi 0.500 0.500 0.234
Sb 0.000 0.000 0.492 |
Below is a description of a material. | The chemical formula is: BNCl2.
The XRD pattern shows main peaks at: 14.7°(0.12), 20.2°(0.12), 25.1°(0.12), 27.1°(1.0), 29.6°(0.1), 32.4°(0.9), 36.1°(0.63), 43.8°(0.1), 48.6°(0.23), 55.2°(0.12), 56.0°(0.1), 56.6°(0.15), 62.6°(0.09), 65.5°(0.13), 67.8°(0.12).
Generate atomic structure description with lattice lengths, a... | JVASP-12481 | 6.05 6.05 6.05
93 93 93
B 0.189 0.933 0.874
B 0.874 0.189 0.933
B 0.933 0.874 0.189
N 0.817 0.063 0.119
N 0.119 0.817 0.063
N 0.063 0.119 0.817
Cl 0.409 0.851 0.721
Cl 0.721 0.409 0.851
Cl 0.851 0.721 0.409
Cl 0.597 0.140 0.267
Cl 0.267 0.597 0.140
Cl 0.140 0.267 0.597 |
Below is a description of a material. | The chemical formula is: MnNb2Se4.
The XRD pattern shows main peaks at: 14.1°(0.34), 15.7°(0.12), 31.3°(0.16), 31.7°(0.49), 32.1°(1.0), 33.0°(0.13), 38.7°(0.32), 40.0°(0.2), 40.7°(0.57), 41.0°(0.6), 43.6°(0.14), 44.1°(0.09), 47.7°(0.08), 50.1°(0.34), 51.4°(0.28), 52.9°(0.19), 58.7°(0.1), 61.7°(0.14), 76.1°(0.14), 81.8°... | JVASP-155255 | 7.23 7.23 6.37
115 115 28
Mn -0.000 -0.000 -0.000
Nb 0.255 0.255 0.316
Nb 0.745 0.745 0.684
Se 0.362 0.362 0.026
Se 0.103 0.103 0.450
Se 0.897 0.897 0.550
Se 0.638 0.638 0.974 |
Below is a description of a material. | The chemical formula is: TmLuCu2.
The XRD pattern shows main peaks at: 26.4°(0.24), 37.7°(1.0), 46.6°(0.07), 54.3°(0.19), 68.0°(0.36), 80.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101618 | 4.78 4.78 4.78
60 60 60
Tm 0.000 0.000 0.000
Lu 0.500 0.500 0.500
Cu 0.750 0.750 0.750
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: HoGaPd.
The XRD pattern shows main peaks at: 23.2°(0.09), 33.6°(0.32), 35.1°(1.0), 37.7°(0.1), 40.8°(0.4), 53.9°(0.08), 54.8°(0.16), 56.6°(0.06), 59.2°(0.08), 62.2°(0.05), 67.2°(0.14), 69.3°(0.08), 70.3°(0.1), 74.1°(0.06), 76.9°(0.08).
Generate atomic structure description with lattice lengths,... | JVASP-152629 | 4.44 6.87 7.64
90 90 90
Ho 0.250 0.985 0.299
Ho 0.750 0.515 0.799
Ho 0.750 0.015 0.701
Ho 0.250 0.485 0.201
Ga 0.250 0.321 0.577
Ga 0.750 0.179 0.077
Ga 0.750 0.679 0.423
Ga 0.250 0.821 0.923
Pd 0.250 0.221 0.905
Pd 0.750 0.279 0.405
Pd 0.750 0.779 0.095
Pd 0.250 0.721 0.595 |
Below is a description of a material. | The chemical formula is: TiAl4Ni15.
The XRD pattern shows main peaks at: 25.0°(0.06), 35.7°(0.06), 44.1°(1.0), 51.3°(0.29), 75.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145923 | 3.56 3.56 17.72
90 90 90
Ti 0.000 0.000 0.000
Al 0.000 0.000 0.202
Al 0.000 0.000 0.400
Al 0.000 0.000 0.600
Al 0.000 0.000 0.798
Ni 0.000 0.500 0.500
Ni 0.000 0.500 0.301
Ni 0.000 0.500 0.101
Ni 0.500 0.000 0.899
Ni 0.500 0.000 0.699
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.799
Ni 0.500 0.000 0.101
Ni 0.000 0.500 0.699
N... |
Below is a description of a material. | The chemical formula is: BePt4W.
The XRD pattern shows main peaks at: 21.0°(0.48), 24.3°(0.1), 34.7°(0.1), 40.9°(1.0), 42.8°(0.63), 49.9°(0.18), 54.7°(0.13), 66.4°(0.32), 73.2°(0.31), 77.2°(0.09), 87.5°(0.12), 88.7°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67805 | 5.17 5.17 5.17
60 60 60
Be 0.000 0.000 0.000
Pt 0.125 0.625 0.625
Pt 0.625 0.625 0.625
Pt 0.625 0.125 0.625
Pt 0.625 0.625 0.125
W 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: YGa2Ag2.
The XRD pattern shows main peaks at: 16.4°(0.16), 32.5°(0.28), 33.2°(0.08), 34.0°(1.0), 42.2°(0.52), 45.0°(0.31), 47.1°(0.17), 54.3°(0.12), 59.8°(0.1), 61.2°(0.15), 65.1°(0.14), 71.9°(0.22), 79.2°(0.1), 85.0°(0.11).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-158080 | 6.19 6.19 6.19
139 139 58
Y 0.000 0.000 0.000
Ga 0.389 0.389 0.000
Ga 0.611 0.611 0.000
Ag 0.750 0.250 0.500
Ag 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: DyNiAs.
The XRD pattern shows main peaks at: 25.3°(0.16), 34.7°(1.0), 44.6°(0.43), 57.7°(0.23), 75.7°(0.19), 82.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170196 | 4.06 4.06 15.24
90 90 119
Dy -0.000 0.000 0.750
Dy -0.000 -0.000 0.250
Dy -0.000 -0.000 -0.000
Dy -0.000 -0.000 0.500
Ni 0.667 0.333 0.866
Ni 0.333 0.667 0.134
Ni 0.333 0.667 0.366
Ni 0.667 0.333 0.634
As 0.667 0.333 0.380
As 0.333 0.667 0.620
As 0.333 0.667 0.880
As 0.667 0.333 0.120 |
Below is a description of a material. | The chemical formula is: HfInAu2.
The XRD pattern shows main peaks at: 37.6°(1.0), 54.2°(0.18), 67.8°(0.38), 80.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79274 | 4.79 4.79 4.79
60 60 60
Hf 0.000 0.000 0.000
In 0.500 0.500 0.500
Au 0.250 0.250 0.250
Au 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CrS2.
The XRD pattern shows main peaks at: 16.2°(0.82), 31.3°(0.37), 38.0°(1.0), 54.8°(0.61), 68.6°(0.19), 81.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9223 | 6.71 6.70 6.70
60 60 60
Cr 0.493 0.520 0.493
Cr 0.493 0.993 0.020
Cr 0.493 0.993 0.493
Cr 0.020 0.993 0.493
S 0.248 0.748 0.755
S 0.248 0.255 0.248
S 0.755 0.748 0.248
S 0.248 0.748 0.248
S 0.743 0.770 0.743
S 0.743 0.243 0.270
S 0.743 0.243 0.743
S 0.270 0.243 0.743 |
Below is a description of a material. | The chemical formula is: Ba4NbTc.
The XRD pattern shows main peaks at: 15.8°(0.16), 25.9°(0.17), 30.5°(1.0), 31.9°(0.52), 37.0°(0.1), 45.8°(0.08), 48.7°(0.36), 53.4°(0.32), 62.7°(0.12), 63.5°(0.19), 75.1°(0.21), 86.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64043 | 6.87 6.87 6.87
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
Nb 0.250 0.250 0.250
Tc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Dy2ZnGa.
The XRD pattern shows main peaks at: 25.1°(0.18), 35.8°(1.0), 44.2°(0.05), 51.5°(0.18), 58.1°(0.07), 64.3°(0.36), 75.8°(0.11), 86.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41351 | 5.02 5.02 5.02
60 60 60
Dy 0.500 0.500 0.500
Dy 0.000 0.000 0.000
Zn 0.750 0.750 0.750
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: V3C2.
The XRD pattern shows main peaks at: 35.9°(0.25), 37.7°(0.14), 39.0°(1.0), 63.3°(0.4), 76.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122149 | 2.94 2.94 27.60
90 90 119
V 0.333 0.667 0.041
V 0.000 0.000 0.795
V 0.333 0.667 0.458
V 0.667 0.333 0.542
V 0.000 0.000 0.205
V 0.333 0.667 0.878
V 0.667 0.333 0.122
V 0.333 0.667 0.288
V 0.667 0.333 0.959
V 0.667 0.333 0.712
V 0.000 0.000 0.374
V 0.000 0.000 0.626
C 0.667 0.333 0.241
C 0.667 0.333 0.331
C 0.333 0.667 ... |
Below is a description of a material. | The chemical formula is: Sr2MgB2O6.
The XRD pattern shows main peaks at: 20.5°(0.12), 22.3°(0.21), 22.7°(0.77), 29.7°(0.53), 33.5°(0.42), 33.9°(0.23), 34.4°(1.0), 38.1°(0.16), 40.0°(0.19), 41.6°(0.68), 44.2°(0.21), 45.5°(0.18), 46.4°(0.54), 49.2°(0.31), 51.2°(0.11), 58.9°(0.19), 60.8°(0.14), 61.9°(0.13), 62.6°(0.19), 7... | JVASP-11130 | 5.18 5.23 6.10
114 90 119
Sr 0.709 0.419 0.182
Sr 0.291 0.581 0.818
Mg 0.500 0.000 0.500
B 0.937 0.874 0.737
B 0.063 0.126 0.263
O 0.768 0.536 0.664
O 0.207 0.953 0.231
O 0.255 0.047 0.769
O 0.793 0.047 0.769
O 0.745 0.953 0.231
O 0.232 0.464 0.336 |
Below is a description of a material. | The chemical formula is: Bi3Au.
The XRD pattern shows main peaks at: 33.0°(1.0), 47.3°(0.17), 58.9°(0.4), 69.2°(0.12), 78.8°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110404 | 5.43 5.43 5.43
60 59 59
Bi 0.250 0.250 0.250
Bi 0.750 0.750 0.750
Bi 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2BiIr.
The XRD pattern shows main peaks at: 25.4°(1.0), 39.6°(0.67), 40.8°(0.29), 44.9°(0.12), 46.7°(0.22), 53.9°(0.26), 62.3°(0.09), 63.7°(0.16), 66.8°(0.16), 68.1°(0.07), 74.0°(0.05), 79.3°(0.1), 81.3°(0.08), 81.8°(0.19), 85.4°(0.09).
Generate atomic structure description with lattice lengt... | JVASP-64888 | 4.88 4.88 4.88
133 133 68
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Bi 0.500 0.500 0.000
Ir 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: TaNbMoRh.
The XRD pattern shows main peaks at: 14.0°(0.11), 31.1°(0.06), 39.4°(0.58), 39.9°(1.0), 57.0°(0.18), 58.3°(0.09), 71.8°(0.36), 72.7°(0.17), 84.8°(0.06), 85.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188935 | 3.23 3.23 6.33
90 90 90
Ta 0.000 -0.000 0.860
Nb 0.000 -0.000 0.350
Mo 0.500 0.500 0.106
Rh 0.500 0.500 0.612 |
Below is a description of a material. | The chemical formula is: NbTeI.
The XRD pattern shows main peaks at: 9.2°(0.06), 18.5°(0.18), 27.9°(0.36), 28.6°(1.0), 34.3°(0.15), 37.5°(0.09), 40.4°(0.54), 40.9°(0.36), 45.3°(0.07), 47.8°(0.19), 50.3°(0.26), 56.7°(0.12), 59.3°(0.13), 66.8°(0.11), 67.1°(0.16), 72.3°(0.05), 74.2°(0.17), 79.5°(0.08).
Generate atomic str... | JVASP-115098 | 3.12 3.12 9.60
90 90 90
Nb 0.000 0.000 0.002
Te 0.000 0.000 0.711
I 0.000 0.000 0.297 |
Below is a description of a material. | The chemical formula is: Ti2InPd.
The XRD pattern shows main peaks at: 27.2°(0.22), 38.8°(1.0), 48.0°(0.06), 56.1°(0.16), 63.4°(0.09), 70.3°(0.33), 83.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180086 | 4.64 4.64 4.64
60 60 60
Ti 0.750 0.750 0.750
Ti 0.250 0.250 0.250
In 0.500 0.500 0.500
Pd -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaW.
The XRD pattern shows main peaks at: 39.3°(1.0), 56.8°(0.17), 71.3°(0.36), 84.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190062 | 3.24 3.24 3.24
90 90 90
W 0.500 0.500 0.500
Ta 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeInBi.
The XRD pattern shows main peaks at: 17.3°(0.06), 25.3°(0.29), 30.8°(1.0), 34.9°(0.15), 43.6°(0.15), 44.7°(0.23), 55.2°(0.18), 57.9°(0.22), 60.1°(0.16), 64.2°(0.05), 73.7°(0.18), 77.9°(0.08), 81.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-74900 | 4.06 4.06 5.14
90 90 120
Be 0.000 0.000 0.977
In 0.667 0.333 0.261
Bi 0.333 0.667 0.762 |
Below is a description of a material. | The chemical formula is: Y2InNi2.
The XRD pattern shows main peaks at: 29.9°(0.13), 34.6°(0.78), 36.7°(1.0), 38.6°(0.64), 44.3°(0.11), 46.2°(0.11), 50.0°(0.21), 51.1°(0.15), 55.8°(0.06), 57.4°(0.12), 58.9°(0.15), 62.1°(0.08), 64.9°(0.26), 69.0°(0.05), 70.0°(0.21), 74.3°(0.07), 77.8°(0.06), 85.0°(0.09).
Generate atomic ... | JVASP-150523 | 7.37 7.37 3.65
90 90 90
Y 0.176 0.676 0.500
Y 0.824 0.324 0.500
Y 0.324 0.176 0.500
Y 0.676 0.824 0.500
In 0.000 0.000 0.000
In 0.500 0.500 0.000
Ni 0.619 0.119 0.000
Ni 0.381 0.881 0.000
Ni 0.881 0.619 0.000
Ni 0.119 0.381 0.000 |
Below is a description of a material. | The chemical formula is: PmCl3.
The XRD pattern shows main peaks at: 11.5°(1.0), 20.0°(0.66), 23.2°(0.4), 26.4°(0.25), 33.3°(0.88), 35.0°(0.09), 39.2°(0.51), 40.7°(0.25), 42.4°(0.11), 48.4°(0.08), 49.1°(0.26), 52.9°(0.1), 53.6°(0.16), 54.8°(0.11), 65.0°(0.12).
Generate atomic structure description with lattice lengths,... | JVASP-33808 | 8.87 8.87 3.76
90 90 120
Pm 0.667 0.333 0.250
Pm 0.333 0.667 0.750
Cl 0.797 0.203 0.750
Cl 0.407 0.203 0.750
Cl 0.797 0.593 0.750
Cl 0.203 0.797 0.250
Cl 0.593 0.797 0.250
Cl 0.203 0.407 0.250 |
Below is a description of a material. | The chemical formula is: FePS.
The XRD pattern shows main peaks at: 25.0°(1.0), 32.3°(0.47), 34.4°(0.71), 34.7°(0.81), 37.8°(0.63), 38.2°(0.3), 38.4°(0.31), 42.1°(0.13), 44.5°(0.12), 48.1°(0.29), 51.4°(0.53), 51.9°(0.53), 53.4°(0.37), 55.4°(0.08), 58.0°(0.49), 59.1°(0.24), 59.9°(0.08), 62.1°(0.33), 72.2°(0.08), 80.7°(0... | JVASP-151853 | 5.54 5.59 5.63
67 90 90
Fe -0.003 0.773 0.213
Fe 0.497 0.227 0.287
Fe 0.003 0.227 0.787
Fe 0.503 0.773 0.713
P 0.634 0.843 0.326
P 0.134 0.157 0.174
P 0.366 0.157 0.674
P 0.866 0.843 0.826
S 0.379 0.656 0.137
S 0.879 0.344 0.363
S 0.621 0.344 0.863
S 0.121 0.656 0.637 |
Below is a description of a material. | The chemical formula is: Li2HIO.
The XRD pattern shows main peaks at: 17.4°(0.12), 20.9°(0.19), 22.0°(0.17), 22.7°(1.0), 23.8°(0.6), 26.8°(0.11), 27.3°(0.14), 28.2°(0.26), 29.6°(0.37), 32.4°(0.22), 36.2°(0.13), 39.0°(0.14), 41.4°(0.21), 43.5°(0.21), 44.0°(0.12), 44.4°(0.32), 47.7°(0.11), 49.6°(0.11), 52.3°(0.11), 56.2°... | JVASP-51727 | 5.53 6.65 10.18
90 90 90
Li 0.000 0.562 0.890
Li 0.500 0.938 0.390
Li 0.500 0.438 0.110
Li -0.000 0.062 0.610
Li -0.000 0.438 0.110
Li 0.500 0.062 0.610
Li 0.500 0.562 0.890
Li 0.000 0.938 0.390
H 0.750 0.275 0.947
H 0.750 0.225 0.447
H 0.250 0.725 0.053
H 0.250 0.775 0.553
I 0.250 0.417 0.671
I 0.250 0.083 0.171
I 0.7... |
Below is a description of a material. | The chemical formula is: KCo2As2.
The XRD pattern shows main peaks at: 13.1°(1.0), 24.4°(0.12), 30.9°(0.92), 33.5°(0.05), 36.1°(0.24), 43.1°(0.48), 48.0°(0.37), 50.0°(0.13), 53.2°(0.45), 54.3°(0.05), 58.2°(0.32), 70.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-56208 | 3.79 3.79 7.27
105 105 90
K 0.000 0.000 0.000
Co 0.250 0.750 0.500
Co 0.750 0.250 0.500
As 0.349 0.349 0.697
As 0.651 0.651 0.303 |
Below is a description of a material. | The chemical formula is: YMgSc2C.
The XRD pattern shows main peaks at: 19.4°(0.31), 26.4°(0.14), 32.9°(1.0), 36.0°(0.24), 39.3°(0.4), 41.2°(0.08), 44.2°(0.07), 48.0°(0.06), 54.3°(0.28), 56.8°(0.13), 58.2°(0.06), 62.7°(0.15), 67.3°(0.22), 69.1°(0.13), 89.7°(0.11).
Generate atomic structure description with lattice lengt... | JVASP-192871 | 4.58 4.58 5.00
90 90 90
Y 0.000 0.000 0.500
Sc 0.000 0.500 0.000
Sc 0.500 0.000 0.000
Mg 0.500 0.500 0.500
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cd3Ir.
The XRD pattern shows main peaks at: 23.8°(0.06), 37.0°(1.0), 41.4°(0.17), 43.8°(0.32), 61.9°(0.21), 63.6°(0.09), 72.7°(0.14), 76.0°(0.24), 78.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107648 | 5.25 5.25 5.25
133 133 67
Cd 0.750 0.250 0.500
Cd 0.250 0.750 0.500
Cd 0.500 0.500 0.000
Ir 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: La4N3O.
The XRD pattern shows main peaks at: 29.4°(1.0), 34.1°(0.81), 49.0°(0.56), 58.2°(0.47), 61.0°(0.17), 71.8°(0.09), 79.5°(0.17), 81.9°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194748 | 5.26 5.26 5.26
90 90 90
La 0.500 0.000 0.000
La 0.000 0.500 0.000
La 0.000 0.000 0.500
La 0.500 0.500 0.500
N 0.000 0.500 0.500
N 0.500 0.000 0.500
N 0.500 0.500 0.000
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sr3Fe2Br2O5.
The XRD pattern shows main peaks at: 6.9°(0.08), 32.2°(0.52), 33.4°(1.0), 38.6°(0.13), 46.2°(0.3), 58.2°(0.37), 67.5°(0.08), 76.7°(0.08), 77.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139892 | 3.93 3.93 13.14
98 98 90
Sr 0.856 0.856 0.712
Sr 0.144 0.144 0.288
Sr 0.000 0.000 0.000
Fe 0.426 0.426 0.852
Fe 0.574 0.574 0.148
Br 0.300 0.300 0.601
Br 0.700 0.700 0.399
O 0.081 0.581 0.163
O 0.919 0.419 0.837
O 0.419 0.919 0.837
O 0.500 0.500 0.000
O 0.581 0.081 0.163 |
Below is a description of a material. | The chemical formula is: Be2Cu2Bi.
The XRD pattern shows main peaks at: 12.4°(0.67), 28.0°(0.21), 33.2°(1.0), 37.8°(0.12), 39.0°(0.35), 41.0°(0.2), 42.0°(0.35), 51.1°(0.07), 55.4°(0.2), 56.3°(0.14), 57.9°(0.06), 65.3°(0.06), 66.1°(0.12), 67.0°(0.27), 69.8°(0.08), 72.7°(0.12), 79.5°(0.09).
Generate atomic structure desc... | JVASP-72033 | 7.51 7.51 7.51
154 154 35
Be 0.750 0.250 0.500
Be 0.250 0.750 0.500
Cu 0.639 0.639 0.000
Cu 0.361 0.361 0.000
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Dy2C3.
The XRD pattern shows main peaks at: 26.6°(0.44), 30.8°(0.91), 34.5°(1.0), 57.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20444 | 7.12 7.12 7.12
109 109 109
Dy 0.102 0.102 0.102
Dy 0.000 0.898 0.500
Dy 0.500 0.000 0.898
Dy 0.000 0.398 0.500
Dy 0.500 0.000 0.398
Dy 0.398 0.500 0.000
Dy 0.602 0.602 0.602
Dy 0.898 0.500 0.000
C 0.794 0.044 0.750
C 0.044 0.750 0.794
C 0.750 0.794 0.044
C 0.706 0.456 0.250
C 0.250 0.706 0.456
C 0.956 0.206 0.750
C 0.2... |
Below is a description of a material. | The chemical formula is: Cr2HgSe4.
The XRD pattern shows main peaks at: 23.2°(0.94), 27.2°(0.86), 28.5°(0.31), 33.0°(0.18), 36.1°(0.06), 40.7°(0.12), 43.3°(0.77), 47.4°(1.0), 69.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21071 | 7.68 7.68 7.68
60 60 60
Cr 0.500 0.500 0.500
Cr 0.500 0.500 0.000
Cr -0.000 0.500 0.500
Cr 0.500 0.000 0.500
Hg 0.875 0.875 0.875
Hg 0.125 0.125 0.125
Se 0.734 0.734 0.734
Se 0.734 0.734 0.299
Se 0.266 0.266 0.266
Se 0.734 0.299 0.734
Se 0.299 0.734 0.734
Se 0.266 0.701 0.266
Se 0.701 0.266 0.266
Se 0.266 0.266 0.701 |
Below is a description of a material. | The chemical formula is: ZrZnPd2.
The XRD pattern shows main peaks at: 39.6°(1.0), 57.2°(0.15), 71.8°(0.3), 85.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105608 | 4.55 4.55 4.55
60 60 60
Zr 0.000 0.000 0.000
Zn 0.500 0.500 0.500
Pd 0.750 0.750 0.750
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ca3Sn2.
The XRD pattern shows main peaks at: 6.2°(1.0), 27.9°(0.39), 28.6°(0.3), 30.6°(0.28), 31.5°(0.19), 33.8°(0.17), 37.8°(0.22), 42.5°(0.25), 49.3°(0.18), 59.7°(0.18), 67.1°(0.07), 87.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178749 | 3.70 3.70 14.20
90 90 120
Ca 0.333 0.667 0.275
Ca 0.000 -0.000 0.500
Ca 0.333 0.667 0.725
Sn 0.000 -0.000 0.899
Sn 0.000 -0.000 0.101 |
Below is a description of a material. | The chemical formula is: CeGe3Rh.
The XRD pattern shows main peaks at: 21.9°(0.09), 28.5°(0.2), 33.7°(1.0), 35.9°(0.08), 40.7°(0.53), 46.4°(0.19), 50.0°(0.12), 53.8°(0.27), 55.4°(0.1), 59.0°(0.19), 63.1°(0.13), 69.7°(0.17), 88.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-91217 | 4.43 4.43 5.91
112 112 90
Ce 0.576 0.576 0.151
Ge 0.842 0.342 0.684
Ge 0.342 0.842 0.684
Ge 0.001 0.001 0.003
Rh 0.240 0.240 0.480 |
Below is a description of a material. | The chemical formula is: CuBrO2.
The XRD pattern shows main peaks at: 30.2°(0.35), 32.7°(0.06), 33.9°(1.0), 38.3°(0.42), 52.9°(0.32), 57.7°(0.27), 62.1°(0.19), 66.5°(0.21), 68.6°(0.11), 71.4°(0.07), 82.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78873 | 3.20 3.20 6.20
75 75 60
Cu 0.500 0.500 0.500
Br 0.000 0.000 0.000
O 0.887 0.887 0.339
O 0.113 0.113 0.661 |
Below is a description of a material. | The chemical formula is: DyGeIr.
The XRD pattern shows main peaks at: 26.9°(0.28), 34.0°(0.36), 35.2°(1.0), 38.2°(0.07), 41.2°(0.37), 41.5°(0.5), 46.1°(0.07), 49.5°(0.07), 53.0°(0.05), 55.3°(0.16), 57.4°(0.06), 59.5°(0.13), 63.2°(0.05), 67.8°(0.17), 69.3°(0.06), 71.2°(0.11), 75.3°(0.09), 76.5°(0.11), 78.3°(0.07).
Gener... | JVASP-151840 | 4.38 6.92 7.52
90 90 90
Dy 0.250 0.988 0.800
Dy 0.750 0.512 0.300
Dy 0.750 0.012 0.200
Dy 0.250 0.488 0.700
Ge 0.250 0.818 0.416
Ge 0.750 0.682 0.916
Ge 0.750 0.182 0.584
Ge 0.250 0.318 0.084
Ir 0.250 0.208 0.410
Ir 0.750 0.292 0.910
Ir 0.750 0.792 0.590
Ir 0.250 0.708 0.090 |
Below is a description of a material. | The chemical formula is: BiF5.
The XRD pattern shows main peaks at: 16.1°(1.0), 20.1°(0.56), 24.7°(0.6), 25.9°(0.47), 32.0°(0.46), 32.5°(0.11), 33.9°(0.21), 38.6°(0.15), 39.7°(0.27), 44.3°(0.15), 47.6°(0.25), 48.4°(0.25), 50.6°(0.1), 52.2°(0.26), 53.2°(0.1), 54.1°(0.26), 55.0°(0.12), 64.6°(0.11), 67.0°(0.1), 67.9°(0.09... | JVASP-30691 | 3.82 5.82 8.82
90 90 109
Bi 0.500 0.000 0.500
Bi 0.500 0.000 0.000
F 0.462 0.924 0.250
F 0.538 0.076 0.750
F 0.084 0.168 0.584
F 0.916 0.832 0.416
F 0.331 0.663 0.909
F 0.669 0.337 0.091
F 0.669 0.337 0.409
F 0.331 0.663 0.591
F 0.084 0.168 0.916
F 0.916 0.832 0.084 |
Below is a description of a material. | The chemical formula is: Ag3P11.
The XRD pattern shows main peaks at: 15.2°(0.29), 23.3°(0.28), 23.8°(0.37), 26.0°(0.17), 26.5°(0.13), 28.0°(1.0), 30.5°(0.16), 31.1°(0.3), 31.4°(0.31), 35.7°(0.24), 41.9°(0.11), 42.7°(0.1), 45.1°(0.1), 47.9°(0.34), 48.4°(0.33), 53.0°(0.09), 54.7°(0.06), 55.3°(0.07), 55.9°(0.06), 64.0°(0... | JVASP-24624 | 6.65 7.60 7.60
60 65 65
Ag 0.018 0.707 0.707
Ag 0.804 0.410 0.410
Ag -0.006 0.006 0.006
P 0.045 0.190 0.190
P 0.051 0.508 0.508
P 0.731 0.917 0.917
P 0.532 0.733 0.225
P 0.532 0.225 0.733
P 0.509 0.388 0.085
P 0.509 0.085 0.388
P 0.272 0.393 0.942
P 0.272 0.942 0.393
P 0.266 0.651 0.188
P 0.266 0.188 0.651 |
Below is a description of a material. | The chemical formula is: BeGaGe.
The XRD pattern shows main peaks at: 16.4°(0.15), 32.5°(0.21), 33.1°(0.18), 36.6°(1.0), 47.1°(0.35), 50.6°(0.07), 58.1°(0.2), 61.5°(0.12), 68.5°(0.13), 70.7°(0.14), 77.9°(0.08), 78.9°(0.12), 80.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-68875 | 3.18 3.18 5.41
90 90 120
Be 0.000 0.000 0.996
Ga 0.667 0.333 0.306
Ge 0.333 0.667 0.698 |
Below is a description of a material. | The chemical formula is: BiN2.
The XRD pattern shows main peaks at: 18.4°(1.0), 27.3°(0.45), 28.0°(0.43), 32.2°(0.8), 33.9°(0.35), 35.1°(0.33), 37.2°(0.36), 38.1°(0.17), 45.1°(0.12), 45.5°(0.26), 47.8°(0.13), 49.4°(0.2), 51.1°(0.24), 54.5°(0.08), 55.7°(0.07), 57.3°(0.13), 57.8°(0.21), 58.6°(0.07), 63.0°(0.17), 67.5°(0.... | JVASP-117736 | 4.00 3.37 4.85
85 95 125
Bi 0.209 0.254 -0.042
N -0.146 0.255 0.461
N 0.565 0.254 0.455 |
Below is a description of a material. | The chemical formula is: HeCe3.
The XRD pattern shows main peaks at: 19.8°(0.3), 28.2°(0.26), 34.7°(1.0), 40.3°(0.5), 45.3°(0.15), 49.9°(0.11), 58.3°(0.34), 62.2°(0.07), 69.7°(0.37), 73.2°(0.1), 80.2°(0.05), 87.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129081 | 4.48 4.48 4.48
90 90 90
He 0.000 0.000 0.000
Ce 0.000 0.500 0.500
Ce 0.500 0.000 0.500
Ce 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: KZn5.
The XRD pattern shows main peaks at: 18.0°(0.52), 31.4°(0.16), 36.5°(0.26), 38.0°(1.0), 42.4°(0.94), 46.4°(0.09), 57.1°(0.13), 60.4°(0.23), 65.6°(0.23), 74.7°(0.12), 77.6°(0.11), 81.3°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155282 | 5.69 4.26 5.69
90 120 90
K 0.000 0.000 0.000
Zn 0.500 0.500 -0.000
Zn 0.667 0.000 0.333
Zn -0.000 0.500 0.500
Zn 0.500 0.500 0.500
Zn 0.333 0.000 0.667 |
Below is a description of a material. | The chemical formula is: LiMn3Fe2O8.
The XRD pattern shows main peaks at: 18.8°(0.63), 21.8°(0.15), 31.0°(0.14), 36.5°(1.0), 38.2°(0.14), 44.4°(0.49), 58.8°(0.36), 64.6°(0.32), 76.5°(0.08), 77.6°(0.06), 81.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44666 | 5.76 5.76 5.76
60 60 60
Li 0.124 0.124 0.124
Mn 0.499 0.499 0.004
Mn 0.004 0.499 0.499
Mn 0.499 0.004 0.499
Fe 0.499 0.499 0.499
Fe 0.876 0.876 0.876
O 0.712 0.262 0.262
O 0.262 0.262 0.262
O 0.262 0.712 0.262
O 0.262 0.262 0.712
O 0.739 0.739 0.283
O 0.739 0.283 0.739
O 0.283 0.739 0.739
O 0.740 0.740 0.740 |
Below is a description of a material. | The chemical formula is: NaMnBe.
The XRD pattern shows main peaks at: 13.1°(1.0), 26.4°(0.38), 37.5°(0.36), 40.1°(0.2), 42.1°(0.83), 50.4°(0.1), 53.1°(0.22), 54.9°(0.08), 60.2°(0.12), 61.3°(0.18), 68.6°(0.13), 74.2°(0.07), 78.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-67591 | 6.96 6.96 6.96
159 159 28
Na 0.667 0.667 -0.000
Mn 0.357 0.357 0.000
Be 0.975 0.975 -0.000 |
Below is a description of a material. | The chemical formula is: Pr2Zn6Ge3.
The XRD pattern shows main peaks at: 23.1°(0.07), 31.8°(1.0), 34.6°(0.14), 35.6°(0.21), 40.6°(0.32), 42.0°(0.54), 43.9°(0.24), 49.3°(0.13), 52.5°(0.13), 57.7°(0.1), 61.3°(0.19), 68.4°(0.2), 73.0°(0.08), 79.3°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-21712 | 7.70 7.70 4.13
90 90 120
Pr 0.667 0.333 0.000
Pr 0.333 0.667 0.000
Zn 0.000 0.288 0.500
Zn 0.288 0.000 0.500
Zn 0.000 0.811 0.000
Zn 0.189 0.189 0.000
Zn 0.712 0.712 0.500
Zn 0.811 0.000 0.000
Ge -0.000 0.618 0.500
Ge 0.382 0.382 0.500
Ge 0.618 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: AlAgS.
The XRD pattern shows main peaks at: 21.4°(0.98), 32.3°(0.56), 37.4°(1.0), 39.1°(0.43), 43.5°(0.17), 50.3°(0.89), 55.2°(0.15), 58.7°(0.13), 67.6°(0.22), 68.6°(0.15), 76.9°(0.25), 79.9°(0.3), 88.8°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-138050 | 4.80 4.80 2.77
90 90 120
Al 0.333 0.667 0.000
Ag 0.000 0.000 0.000
S 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: CdAsPt2.
The XRD pattern shows main peaks at: 15.2°(0.2), 29.6°(0.17), 30.6°(0.06), 36.1°(0.75), 39.3°(0.08), 40.1°(1.0), 48.0°(0.07), 51.9°(0.28), 60.4°(0.05), 67.6°(0.42), 69.7°(0.06), 75.5°(0.1), 76.5°(0.09), 86.6°(0.07), 87.6°(0.13).
Generate atomic structure description with lattice length... | JVASP-179012 | 3.52 3.52 5.84
90 90 90
Cd 0.500 0.500 0.596
As -0.000 -0.000 0.945
Pt 0.000 -0.000 0.376
Pt 0.500 0.500 0.093 |
Below is a description of a material. | The chemical formula is: CeCuN2.
The XRD pattern shows main peaks at: 22.7°(0.19), 32.3°(0.5), 35.9°(1.0), 42.9°(0.13), 46.4°(0.3), 56.7°(0.08), 60.0°(0.45), 66.8°(0.13), 67.7°(0.09), 76.2°(0.13), 77.0°(0.09), 79.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79756 | 3.25 3.92 3.92
90 90 90
Ce 0.500 0.500 0.500
Cu 0.000 0.000 0.000
N 0.000 0.500 0.000
N 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BaLiLaTeO6.
The XRD pattern shows main peaks at: 19.1°(0.3), 22.1°(0.11), 31.5°(1.0), 37.1°(0.12), 38.8°(0.17), 45.1°(0.36), 56.0°(0.44), 65.7°(0.2), 74.6°(0.19), 83.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-174238 | 5.69 5.69 5.69
60 60 60
Ba 0.750 0.750 0.750
Li 0.000 -0.000 0.000
La 0.250 0.250 0.250
Te 0.500 0.500 0.500
O 0.259 0.259 0.741
O 0.259 0.741 0.259
O 0.741 0.259 0.259
O 0.259 0.741 0.741
O 0.741 0.259 0.741
O 0.741 0.741 0.259 |
Below is a description of a material. | The chemical formula is: SmH3.
The XRD pattern shows main peaks at: 28.5°(0.46), 29.1°(1.0), 33.5°(0.63), 33.8°(0.33), 47.9°(0.35), 48.3°(0.13), 48.8°(0.23), 57.0°(0.16), 57.5°(0.32), 58.2°(0.07), 59.1°(0.07), 60.3°(0.12), 60.8°(0.06), 70.4°(0.05), 77.0°(0.08), 78.2°(0.08), 78.9°(0.06).
Generate atomic structure descri... | JVASP-125440 | 3.80 3.77 3.73
59 119 90
Sm 0.422 -0.392 0.782
H 0.128 0.374 0.253
H -0.367 0.873 0.254
H -0.183 0.146 -0.289 |
Below is a description of a material. | The chemical formula is: BaFe2P2.
The XRD pattern shows main peaks at: 24.3°(0.49), 28.9°(0.37), 31.9°(1.0), 33.1°(0.07), 36.2°(0.95), 43.6°(0.14), 47.5°(0.43), 56.2°(0.48), 56.6°(0.23), 58.4°(0.35), 60.0°(0.06), 69.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-15468 | 3.83 3.83 6.74
106 106 89
Ba 0.000 0.000 0.000
Fe 0.250 0.750 0.500
Fe 0.750 0.250 0.500
P 0.661 0.661 0.321
P 0.339 0.339 0.679 |
Below is a description of a material. | The chemical formula is: USi2Rh2.
The XRD pattern shows main peaks at: 23.7°(0.51), 34.7°(0.43), 35.6°(0.22), 36.1°(1.0), 44.9°(0.38), 50.6°(0.16), 58.0°(0.19), 58.6°(0.2), 64.3°(0.19), 65.4°(0.11), 77.0°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15600 | 4.04 4.04 5.80
110 110 89
U 0.000 0.000 0.000
Si 0.617 0.617 0.235
Si 0.383 0.383 0.765
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: Sr4Re2NiO12.
The XRD pattern shows main peaks at: 18.8°(0.26), 19.8°(0.14), 22.8°(0.1), 24.9°(0.08), 29.8°(1.0), 32.3°(0.88), 41.5°(0.08), 44.5°(0.56), 51.3°(0.15), 56.0°(0.32), 57.6°(0.16), 67.5°(0.16), 84.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinate... | JVASP-164038 | 9.51 9.51 9.51
33 33 33
Sr 0.868 0.868 0.868
Sr 0.292 0.292 0.292
Sr 0.132 0.132 0.132
Sr 0.708 0.708 0.708
Re 0.580 0.580 0.580
Re 0.420 0.420 0.420
Ni -0.000 0.000 0.000
O 0.379 0.379 0.871
O 0.379 0.871 0.379
O 0.871 0.379 0.379
O 0.129 0.621 0.621
O 0.621 0.621 0.129
O 0.621 0.129 0.621
O 0.215 0.215 0.699
O 0.785 ... |
Below is a description of a material. | The chemical formula is: NdCd2.
The XRD pattern shows main peaks at: 33.0°(1.0), 35.5°(0.83), 49.3°(0.3), 52.9°(0.08), 62.2°(0.31), 63.8°(0.15), 65.4°(0.27), 75.2°(0.09), 87.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78493 | 3.46 6.12 5.05
114 89 55
Nd 0.000 0.000 0.000
Cd 0.167 0.333 0.667
Cd 0.833 0.667 0.333 |
Below is a description of a material. | The chemical formula is: Sr2Mn2O5.
The XRD pattern shows main peaks at: 32.3°(0.2), 32.9°(1.0), 40.7°(0.06), 46.8°(0.24), 47.7°(0.13), 58.0°(0.12), 59.1°(0.08), 69.0°(0.14), 79.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11667 | 3.82 5.54 10.89
90 90 90
Sr 0.000 0.215 0.867
Sr 0.000 0.785 0.133
Sr 0.000 0.715 0.633
Sr 0.000 0.285 0.367
Mn 0.500 0.240 0.624
Mn 0.500 0.760 0.376
Mn 0.500 0.740 0.876
Mn 0.500 0.260 0.124
O 0.000 0.798 0.399
O 0.000 0.202 0.601
O 0.500 0.529 0.233
O 0.500 0.471 0.767
O 0.500 0.500 0.500
O 0.500 0.971 0.733
O 0.500... |
Below is a description of a material. | The chemical formula is: TaGaNi.
The XRD pattern shows main peaks at: 26.9°(0.37), 31.2°(0.46), 44.7°(1.0), 53.0°(0.18), 55.5°(0.12), 65.1°(0.15), 71.8°(0.07), 73.9°(0.16), 82.4°(0.33), 88.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156479 | 4.05 4.05 4.05
60 60 60
Ta 0.750 0.750 0.750
Ga 0.250 0.250 0.250
Ni 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScB2Ir3.
The XRD pattern shows main peaks at: 18.8°(0.37), 29.0°(0.49), 34.8°(0.37), 38.2°(1.0), 44.4°(0.22), 48.7°(0.72), 60.0°(0.2), 69.0°(0.2), 73.5°(0.31), 76.5°(0.19), 81.7°(0.12), 88.9°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-61654 | 5.44 5.44 3.08
89 89 119
Sc 0.500 0.500 0.500
B 0.167 0.833 0.500
B 0.833 0.167 0.500
Ir 0.000 0.000 0.000
Ir 0.500 0.000 -0.000
Ir 0.000 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: CeGe12Pt4.
The XRD pattern shows main peaks at: 20.4°(0.51), 29.0°(1.0), 32.5°(0.84), 35.7°(0.21), 38.6°(0.38), 41.4°(0.18), 46.6°(0.81), 51.3°(0.88), 53.6°(0.37), 60.0°(0.09), 68.0°(0.33), 71.8°(0.16), 73.7°(0.11), 79.2°(0.16), 82.8°(0.05), 84.6°(0.08).
Generate atomic structure description wi... | JVASP-159116 | 7.55 7.55 7.55
109 109 109
Ce 0.000 0.000 0.000
Ge 0.851 0.204 0.353
Ge 0.149 0.503 0.353
Ge 0.851 0.497 0.647
Ge 0.149 0.796 0.647
Ge 0.497 0.647 0.851
Ge 0.796 0.647 0.149
Ge 0.204 0.353 0.851
Ge 0.353 0.149 0.503
Ge 0.353 0.851 0.204
Ge 0.647 0.149 0.796
Ge 0.647 0.851 0.497
Ge 0.503 0.353 0.149
Pt 0.000 0.500 -0.00... |
Below is a description of a material. | The chemical formula is: RbSnF2.
The XRD pattern shows main peaks at: 14.6°(0.07), 28.0°(1.0), 29.4°(0.33), 33.8°(0.65), 38.1°(0.06), 45.4°(0.42), 48.6°(0.22), 51.2°(0.31), 57.0°(0.31), 57.8°(0.2), 71.5°(0.09), 73.3°(0.2), 78.1°(0.07), 78.8°(0.08), 81.1°(0.1), 83.5°(0.07), 88.5°(0.13).
Generate atomic structure descrip... | JVASP-136613 | 3.75 3.75 6.08
90 90 90
Rb 0.500 0.500 0.532
Sn 0.000 0.000 0.013
F 0.000 0.000 0.373
F 0.500 0.500 0.092 |
Below is a description of a material. | The chemical formula is: Sr3NbCoO7.
The XRD pattern shows main peaks at: 8.6°(0.06), 17.3°(0.06), 26.0°(0.09), 31.4°(1.0), 31.9°(0.64), 35.1°(0.05), 41.7°(0.09), 44.3°(0.13), 45.7°(0.41), 48.1°(0.09), 55.6°(0.1), 56.5°(0.37), 65.5°(0.08), 66.6°(0.12), 75.7°(0.12).
Generate atomic structure description with lattice leng... | JVASP-111881 | 3.97 3.97 10.61
79 79 89
Sr 0.308 0.308 0.384
Sr 0.678 0.679 0.643
Sr 0.516 0.516 0.969
Nb 0.906 0.905 0.189
Co 0.100 0.100 0.800
O 0.595 0.095 0.810
O 0.095 0.595 0.810
O 0.402 0.902 0.197
O 0.902 0.402 0.197
O 0.001 0.001 -0.002
O 0.194 0.194 0.613
O 0.804 0.804 0.391 |
Below is a description of a material. | The chemical formula is: La2FeSn4.
The XRD pattern shows main peaks at: 24.5°(0.05), 31.3°(1.0), 32.3°(0.07), 36.8°(0.13), 38.5°(0.21), 38.9°(0.2), 50.3°(0.09), 51.5°(0.07), 54.3°(0.08), 55.9°(0.14), 65.2°(0.15), 65.7°(0.12), 66.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-103709 | 8.93 8.93 4.63
90 90 149
La 0.397 0.603 0.500
La 0.603 0.397 0.000
Fe 0.197 0.803 0.500
Sn 0.757 0.243 0.500
Sn 0.256 0.744 0.000
Sn 0.050 0.950 0.500
Sn 0.936 0.064 0.000 |
Below is a description of a material. | The chemical formula is: PmMgCd2.
The XRD pattern shows main peaks at: 21.2°(0.21), 34.9°(1.0), 41.2°(0.12), 50.2°(0.18), 62.6°(0.35), 73.7°(0.1), 84.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40851 | 5.14 5.14 5.14
60 60 60
Pm 0.750 0.750 0.750
Mg 0.250 0.250 0.250
Cd 0.500 0.500 0.500
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NaMo3Se4.
The XRD pattern shows main peaks at: 12.6°(1.0), 13.0°(0.43), 29.1°(0.08), 30.3°(0.07), 30.9°(0.14), 31.7°(0.07), 34.6°(0.15), 38.3°(0.17), 40.9°(0.25), 42.6°(0.07), 43.4°(0.25), 44.3°(0.21), 44.7°(0.26), 45.2°(0.14), 48.8°(0.18), 49.3°(0.13), 53.6°(0.08), 56.7°(0.06), 57.4°(0.07), 64... | JVASP-133346 | 7.09 6.93 7.07
96 89 98
Na 0.013 0.715 0.919
Na 0.987 0.285 0.081
Mo 0.248 0.899 0.557
Mo 0.752 0.101 0.443
Mo 0.543 0.739 0.407
Mo 0.457 0.261 0.593
Mo 0.584 0.965 0.750
Mo 0.416 0.035 0.250
Se 0.775 0.321 0.764
Se 0.225 0.679 0.236
Se 0.714 0.889 0.109
Se 0.286 0.111 0.891
Se 0.858 0.799 0.585
Se 0.142 0.201 0.415
Se... |
Below is a description of a material. | The chemical formula is: BaGe3Pt.
The XRD pattern shows main peaks at: 17.1°(0.08), 21.0°(0.19), 27.1°(0.24), 32.3°(1.0), 38.8°(0.44), 44.6°(0.17), 48.1°(0.15), 51.3°(0.33), 56.0°(0.16), 60.6°(0.12), 83.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101283 | 4.65 4.65 6.13
112 112 90
Ba 0.001 0.001 0.001
Ge 0.754 0.254 0.507
Ge 0.254 0.754 0.507
Ge 0.400 0.400 0.800
Pt 0.648 0.648 0.296 |
Below is a description of a material. | The chemical formula is: LiTiVO4.
The XRD pattern shows main peaks at: 18.3°(1.0), 18.5°(0.88), 35.5°(0.52), 36.0°(0.29), 43.5°(0.74), 62.4°(0.11), 62.9°(0.47), 64.0°(0.1), 78.8°(0.09), 80.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44428 | 5.82 5.91 5.91
60 60 60
Li 0.128 0.122 0.122
Li 0.872 0.878 0.878
Ti 0.500 -0.000 0.500
Ti 0.500 0.500 0.000
V -0.000 0.500 0.500
V 0.500 0.500 0.500
O 0.263 0.259 0.259
O 0.263 0.258 0.716
O 0.263 0.716 0.258
O 0.718 0.259 0.259
O 0.282 0.741 0.741
O 0.737 0.742 0.284
O 0.737 0.284 0.742
O 0.737 0.741 0.741 |
Below is a description of a material. | The chemical formula is: TaTi2HgH.
The XRD pattern shows main peaks at: 22.2°(0.32), 29.7°(0.33), 37.4°(1.0), 42.5°(0.35), 45.3°(0.15), 48.5°(0.16), 55.1°(0.13), 61.7°(0.11), 63.9°(0.19), 66.4°(0.07), 69.9°(0.06), 74.4°(0.26), 78.4°(0.12), 79.7°(0.1), 87.3°(0.08).
Generate atomic structure description with lattice leng... | JVASP-187582 | 4.25 4.25 4.00
90 90 90
H 0.000 0.000 0.000
Ti 0.000 0.500 0.000
Ti 0.500 0.000 0.000
Hg 0.500 0.500 0.500
Ta 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Tb3Li.
The XRD pattern shows main peaks at: 18.3°(0.3), 26.0°(0.26), 32.0°(1.0), 37.1°(0.49), 41.7°(0.15), 45.9°(0.11), 53.5°(0.35), 57.0°(0.07), 63.7°(0.41), 66.9°(0.12), 73.1°(0.06), 79.1°(0.06), 87.9°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-109995 | 4.84 4.84 4.84
90 90 90
Tb 0.000 0.500 0.500
Tb 0.500 0.000 0.500
Tb 0.500 0.500 0.000
Li 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2MnF4.
The XRD pattern shows main peaks at: 21.6°(0.79), 22.2°(0.33), 26.3°(0.27), 34.7°(1.0), 38.6°(0.22), 43.8°(0.35), 54.2°(0.19), 55.0°(0.13), 59.1°(0.07), 60.2°(0.26), 61.3°(0.06), 66.0°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-47996 | 4.78 5.24 4.78
62 90 117
Li 0.500 0.000 0.500
Li 0.750 0.500 0.750
Mn 0.000 0.000 0.000
F 0.408 0.233 0.114
F 0.653 0.767 0.408
F 0.825 0.233 0.653
F 0.114 0.767 0.825 |
Below is a description of a material. | The chemical formula is: GaNiRh2.
The XRD pattern shows main peaks at: 29.9°(0.06), 42.8°(1.0), 62.2°(0.17), 78.5°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-80040 | 4.22 4.22 4.22
59 59 59
Ga 0.250 0.250 0.250
Ni 0.750 0.750 0.750
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CuWO4.
The XRD pattern shows main peaks at: 15.4°(0.11), 19.2°(0.4), 23.7°(0.43), 24.7°(0.52), 30.4°(0.93), 31.0°(1.0), 36.1°(0.42), 39.0°(0.18), 41.0°(0.12), 41.4°(0.17), 48.5°(0.12), 51.5°(0.26), 53.8°(0.27), 54.5°(0.22), 55.0°(0.15), 61.4°(0.15), 62.3°(0.12), 64.4°(0.15), 65.1°(0.29), 66.0°(... | JVASP-151885 | 5.76 4.62 4.95
88 90 90
Cu 0.664 0.500 0.250
Cu 0.336 0.500 0.750
W 0.176 -0.000 0.250
W 0.824 -0.000 0.750
O 0.375 0.740 0.412
O 0.375 0.260 0.088
O 0.625 0.260 0.588
O 0.625 0.740 0.912
O 0.893 0.779 0.433
O 0.893 0.221 0.067
O 0.107 0.221 0.567
O 0.107 0.779 0.933 |
Below is a description of a material. | The chemical formula is: Sc2In.
The XRD pattern shows main peaks at: 20.4°(0.13), 24.9°(0.47), 28.6°(0.21), 35.4°(0.82), 35.7°(1.0), 44.1°(0.11), 46.4°(0.33), 48.5°(0.08), 51.2°(0.27), 58.0°(0.1), 59.1°(0.07), 64.0°(0.28), 71.1°(0.25), 71.8°(0.08), 75.7°(0.1), 86.5°(0.1).
Generate atomic structure description with latt... | JVASP-18840 | 5.02 5.02 6.25
90 90 120
Sc 0.000 0.000 0.000
Sc 0.000 0.000 0.500
Sc 0.333 0.667 0.750
Sc 0.667 0.333 0.250
In 0.333 0.667 0.250
In 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: TlCo2S2.
The XRD pattern shows main peaks at: 24.9°(0.61), 27.5°(0.39), 31.7°(1.0), 34.0°(0.11), 36.8°(0.84), 42.5°(0.2), 48.9°(0.31), 54.9°(0.4), 57.0°(0.22), 59.4°(0.3), 71.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15587 | 3.73 3.73 7.00
105 105 89
Tl 0.000 0.000 0.000
Co 0.250 0.750 0.500
Co 0.750 0.250 0.500
S 0.657 0.657 0.315
S 0.343 0.343 0.685 |
Below is a description of a material. | The chemical formula is: CeSc.
The XRD pattern shows main peaks at: 16.0°(0.36), 31.6°(0.35), 32.4°(0.25), 35.6°(1.0), 45.8°(0.26), 56.2°(0.16), 58.8°(0.08), 59.8°(0.21), 66.4°(0.18), 68.3°(0.14), 75.3°(0.06), 76.7°(0.06), 86.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-129567 | 3.27 3.27 5.53
90 90 120
Ce 0.667 0.333 0.750
Sc 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: CuAgS.
The XRD pattern shows main peaks at: 26.1°(0.38), 28.3°(0.07), 33.9°(1.0), 43.9°(0.17), 45.5°(0.15), 51.3°(0.4), 51.8°(0.1), 53.2°(0.11), 53.8°(0.06), 65.1°(0.11), 71.4°(0.08), 76.5°(0.08), 88.4°(0.08), 89.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-4615 | 3.95 3.95 8.24
90 90 119
Cu 0.468 0.532 0.751
Cu 0.532 0.468 0.251
Ag 0.000 -0.000 0.001
Ag -0.000 0.000 0.501
S 0.193 0.807 0.251
S 0.807 0.193 0.751 |
Below is a description of a material. | The chemical formula is: Ca3Al2N4.
The XRD pattern shows main peaks at: 31.5°(0.59), 32.2°(1.0), 33.6°(0.13), 35.1°(0.43), 37.3°(0.18), 43.8°(0.35), 44.2°(0.36), 44.5°(0.4), 47.2°(0.3), 48.5°(0.23), 52.0°(0.1), 54.7°(0.16), 61.5°(0.15), 64.8°(0.09), 67.4°(0.11), 69.9°(0.05), 73.2°(0.11), 77.1°(0.09).
Generate atomic st... | JVASP-56461 | 5.52 6.72 6.72
75 88 88
Ca 0.455 0.252 0.978
Ca 0.545 0.748 0.022
Ca 0.250 0.602 0.398
Ca 0.750 0.398 0.602
Ca 0.955 0.978 0.252
Ca 0.045 0.022 0.748
Al 0.589 0.823 0.586
Al 0.411 0.177 0.414
Al 0.089 0.586 0.823
Al 0.911 0.414 0.177
N 0.020 0.698 0.058
N 0.980 0.302 0.942
N 0.920 0.737 0.588
N 0.520 0.058 0.698
N 0.42... |
Below is a description of a material. | The chemical formula is: Zn2InCuSe4.
The XRD pattern shows main peaks at: 26.6°(1.0), 44.2°(0.72), 52.3°(0.36), 64.3°(0.08), 81.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108719 | 7.11 7.11 7.11
131 131 70
Zn 0.750 0.250 0.500
Zn 0.250 0.750 0.500
In 0.500 0.500 -0.000
Cu 0.000 0.000 0.000
Se 0.363 0.363 0.469
Se 0.106 0.637 -0.000
Se 0.894 0.894 0.531
Se 0.637 0.106 0.000 |
Below is a description of a material. | The chemical formula is: Tl2FeCu3Se4.
The XRD pattern shows main peaks at: 23.6°(0.15), 25.1°(0.11), 29.6°(1.0), 32.4°(0.19), 34.8°(0.51), 39.2°(0.22), 46.5°(0.31), 53.5°(0.06), 56.1°(0.35), 62.4°(0.11), 67.8°(0.1), 75.7°(0.07), 78.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinate... | JVASP-104913 | 3.91 3.91 14.21
90 90 90
Tl 0.500 0.000 0.737
Tl 0.000 0.500 0.263
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
Se 0.000 0.500 0.894
Se 0.500 0.000 0.390
Se 0.500 0.000 0.106
Se 0.000 0.500 0.610 |
Below is a description of a material. | The chemical formula is: MgSb4O8.
The XRD pattern shows main peaks at: 11.1°(0.32), 20.7°(0.44), 22.4°(0.51), 24.7°(0.21), 27.3°(0.78), 29.9°(0.31), 30.6°(0.33), 32.1°(1.0), 33.3°(0.08), 37.8°(0.58), 41.0°(0.12), 41.9°(0.07), 46.9°(0.43), 48.8°(0.38), 52.8°(0.17), 53.2°(0.14), 55.3°(0.15), 56.2°(0.2), 61.0°(0.08), 63.5... | JVASP-30535 | 3.28 7.22 8.84
66 79 89
Mg 0.268 0.129 0.014
Sb 0.369 0.099 0.688
Sb 0.140 0.522 0.283
Sb 0.861 0.521 0.817
Sb 0.582 0.883 0.398
O 0.984 0.731 0.580
O 0.386 0.363 0.758
O 0.583 0.594 0.395
O 0.034 0.262 0.489
O 0.840 0.036 0.873
O 0.751 0.293 0.040
O 0.162 0.886 0.230
O 0.336 0.656 0.866 |
Below is a description of a material. | The chemical formula is: VNiP.
The XRD pattern shows main peaks at: 19.9°(0.07), 26.0°(0.05), 32.6°(0.12), 40.0°(1.0), 42.3°(0.65), 47.6°(0.25), 48.2°(0.3), 50.2°(0.16), 52.5°(0.32), 53.8°(0.13), 55.8°(0.05), 57.5°(0.07), 69.7°(0.09), 74.0°(0.15), 75.9°(0.05), 76.6°(0.05), 78.5°(0.09), 79.0°(0.13), 88.7°(0.11).
Generat... | JVASP-151775 | 3.48 5.90 6.86
90 90 90
V 0.250 0.027 0.838
V 0.750 0.473 0.338
V 0.750 0.973 0.162
V 0.250 0.527 0.662
Ni 0.250 0.145 0.435
Ni 0.750 0.355 0.935
Ni 0.750 0.855 0.565
Ni 0.250 0.645 0.065
P 0.250 0.768 0.372
P 0.750 0.732 0.872
P 0.750 0.232 0.628
P 0.250 0.268 0.128 |
Below is a description of a material. | The chemical formula is: NaInO.
The XRD pattern shows main peaks at: 25.6°(0.93), 29.6°(0.85), 42.4°(1.0), 50.2°(0.4), 52.5°(0.21), 61.5°(0.15), 67.7°(0.18), 69.7°(0.29), 77.5°(0.3), 83.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-135257 | 4.27 4.27 4.27
60 60 60
Na 0.500 0.500 0.500
In 0.000 0.000 0.000
O 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li2CuF4.
The XRD pattern shows main peaks at: 19.2°(1.0), 28.4°(0.59), 33.1°(0.49), 34.5°(0.32), 38.9°(0.25), 42.2°(0.5), 45.3°(0.36), 53.4°(0.39), 54.4°(0.35), 58.8°(0.2), 60.0°(0.08), 61.8°(0.09), 69.3°(0.22), 89.0°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-50640 | 5.60 5.60 5.60
111 111 104
Li -0.000 0.500 0.500
Li 0.500 0.500 0.500
Li 0.500 0.500 0.000
Li 0.500 0.000 0.000
Cu 0.125 0.875 0.250
Cu 0.875 0.125 0.750
F 0.214 0.670 0.956
F 0.330 0.786 0.544
F 0.214 0.258 0.544
F 0.742 0.786 0.956
F 0.258 0.214 0.044
F 0.786 0.742 0.456
F 0.670 0.214 0.456
F 0.786 0.330 0.044 |
Below is a description of a material. | The chemical formula is: La2Ge5Rh3.
The XRD pattern shows main peaks at: 29.1°(0.17), 33.5°(0.64), 34.1°(1.0), 35.1°(0.05), 37.7°(0.07), 38.9°(0.1), 41.7°(0.67), 44.4°(0.06), 46.3°(0.15), 49.3°(0.19), 54.5°(0.28), 55.6°(0.06), 60.4°(0.16), 62.4°(0.13), 66.5°(0.07), 71.2°(0.11).
Generate atomic structure description wit... | JVASP-154778 | 8.54 8.54 8.54
137 106 88
La 0.635 0.867 0.768
La 0.365 0.133 0.232
La 0.099 0.367 0.732
La 0.901 0.633 0.268
Ge 0.243 0.900 0.343
Ge 0.000 0.750 0.750
Ge 0.725 0.975 0.250
Ge 0.000 0.250 0.250
Ge 0.275 0.025 0.750
Ge 0.725 0.475 0.750
Ge 0.444 0.600 0.843
Ge 0.556 0.400 0.157
Ge 0.757 0.100 0.657
Ge 0.275 0.525 0.250
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.