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: K2TiTe3O12.
The XRD pattern shows main peaks at: 15.1°(0.81), 17.4°(0.09), 29.0°(1.0), 30.3°(0.62), 38.6°(0.09), 46.2°(0.12), 50.4°(0.25), 50.9°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169043 | 7.24 7.24 7.18
90 59 119
K 0.266 0.137 0.101
K 0.734 0.872 0.899
Ti -0.000 0.504 0.000
Te 0.500 0.004 0.500
Te 0.500 0.504 0.500
Te 0.000 0.504 0.500
O 0.656 0.832 0.416
O 0.865 0.437 0.815
O 0.253 0.824 0.815
O 0.256 0.432 0.416
O 0.253 0.437 0.815
O 0.256 0.832 0.416
O 0.344 0.176 0.584
O 0.135 0.571 0.185
O 0.747 0.... |
Below is a description of a material. | The chemical formula is: HgS.
The XRD pattern shows main peaks at: 25.8°(1.0), 29.9°(0.36), 42.8°(0.54), 50.7°(0.5), 53.1°(0.11), 62.2°(0.08), 68.5°(0.19), 70.5°(0.14), 78.4°(0.16), 84.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20088 | 4.22 4.22 4.22
60 60 60
Hg 0.000 0.000 0.000
S 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PuN.
The XRD pattern shows main peaks at: 31.4°(1.0), 36.4°(0.6), 52.5°(0.47), 62.5°(0.46), 65.6°(0.16), 77.4°(0.07), 85.9°(0.2), 88.7°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19944 | 3.49 3.49 3.49
60 60 60
Pu 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TiBeSe.
The XRD pattern shows main peaks at: 26.6°(0.48), 38.0°(1.0), 46.9°(0.36), 54.9°(0.12), 62.0°(0.25), 75.1°(0.18), 81.2°(0.21), 87.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179764 | 3.87 3.87 3.34
90 90 120
Ti 0.000 -0.000 -0.000
Be 0.333 0.667 0.500
Se 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: TiHN2.
The XRD pattern shows main peaks at: 21.9°(1.0), 30.0°(0.96), 37.4°(0.35), 42.9°(0.85), 44.6°(0.29), 48.7°(0.43), 54.7°(0.37), 62.3°(0.23), 63.6°(0.35), 66.9°(0.16), 70.7°(0.14), 75.0°(0.09), 77.4°(0.08), 79.8°(0.16), 85.1°(0.06), 87.5°(0.17).
Generate atomic structure description with l... | JVASP-134963 | 2.98 2.98 4.07
90 90 90
Ti 0.500 0.500 0.496
H 0.000 0.000 0.154
N 0.000 0.000 0.408
N 0.500 0.500 0.952 |
Below is a description of a material. | The chemical formula is: ZrNiP2.
The XRD pattern shows main peaks at: 9.8°(0.28), 26.5°(0.37), 31.7°(0.14), 39.0°(0.26), 40.5°(1.0), 47.6°(0.07), 50.3°(0.3), 57.2°(0.1), 57.7°(0.08), 65.4°(0.1), 66.2°(0.14), 73.8°(0.1), 79.6°(0.08), 87.7°(0.21).
Generate atomic structure description with lattice lengths, angles, coordi... | JVASP-91747 | 3.63 3.63 8.98
90 90 90
Zr 0.750 0.750 0.770
Zr 0.250 0.250 0.230
Ni 0.250 0.750 0.500
Ni 0.750 0.250 0.500
P 0.250 0.750 0.000
P 0.750 0.250 0.000
P 0.750 0.750 0.344
P 0.250 0.250 0.656 |
Below is a description of a material. | The chemical formula is: MgSbO.
The XRD pattern shows main peaks at: 22.4°(1.0), 27.5°(0.6), 35.7°(0.67), 39.2°(0.63), 45.6°(0.16), 48.6°(0.69), 54.1°(0.2), 56.7°(0.07), 61.7°(0.13), 68.8°(0.19), 71.1°(0.3), 77.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118701 | 4.59 4.59 3.25
90 90 120
Mg 0.000 0.000 0.000
Sb 0.667 0.333 0.000
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: TbAl4Ni.
The XRD pattern shows main peaks at: 11.4°(0.19), 17.6°(0.81), 22.5°(0.43), 26.9°(0.47), 27.9°(0.24), 31.0°(0.92), 35.4°(1.0), 36.4°(0.47), 37.4°(0.59), 39.0°(0.65), 42.5°(0.19), 44.4°(0.57), 50.1°(0.31), 52.7°(0.15), 55.4°(0.16), 58.2°(0.26), 59.4°(0.3), 64.7°(0.14), 65.2°(0.22), 73.6... | JVASP-20988 | 4.08 6.64 8.01
90 104 90
Tb 0.117 0.750 0.233
Tb 0.883 0.250 0.767
Al 0.689 0.448 0.378
Al 0.311 0.552 0.622
Al 0.311 0.948 0.622
Al 0.689 0.052 0.378
Al 0.500 0.000 0.000
Al 0.500 0.500 0.000
Al 0.077 0.250 0.153
Al 0.923 0.750 0.847
Ni 0.774 0.750 0.548
Ni 0.226 0.250 0.452 |
Below is a description of a material. | The chemical formula is: SmAsO4.
The XRD pattern shows main peaks at: 19.0°(0.11), 29.2°(1.0), 31.1°(0.17), 35.1°(0.21), 47.6°(0.3), 50.5°(0.12), 54.2°(0.16), 59.4°(0.26), 60.5°(0.12), 75.9°(0.08), 77.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11128 | 5.11 5.11 6.79
112 112 90
Sm 0.375 0.125 0.750
Sm 0.625 0.875 0.250
As 0.875 0.625 0.750
As 0.125 0.375 0.250
O 0.939 0.297 0.592
O 0.296 0.439 0.092
O 0.797 0.153 0.092
O 0.653 0.796 0.592
O 0.347 0.204 0.408
O 0.203 0.847 0.908
O 0.704 0.561 0.908
O 0.061 0.703 0.408 |
Below is a description of a material. | The chemical formula is: YZnGe.
The XRD pattern shows main peaks at: 29.7°(0.07), 33.4°(1.0), 42.7°(0.57), 55.3°(0.23), 72.3°(0.2), 78.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21857 | 4.23 4.23 15.74
90 90 120
Y 0.000 0.000 0.250
Y 0.000 0.000 0.750
Y 0.000 0.000 0.500
Y 0.000 0.000 0.000
Zn 0.667 0.333 0.149
Zn 0.667 0.333 0.351
Zn 0.333 0.667 0.851
Zn 0.333 0.667 0.649
Ge 0.667 0.333 0.887
Ge 0.667 0.333 0.613
Ge 0.333 0.667 0.113
Ge 0.333 0.667 0.387 |
Below is a description of a material. | The chemical formula is: SiC.
The XRD pattern shows main peaks at: 33.4°(0.76), 35.3°(0.52), 37.9°(1.0), 49.4°(0.27), 59.7°(0.46), 65.1°(0.47), 70.2°(0.07), 71.3°(0.36), 73.0°(0.14), 81.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8118 | 3.10 3.10 5.09
90 90 120
Si 0.333 0.667 0.500
Si 0.667 0.333 1.000
C 0.333 0.667 0.875
C 0.667 0.333 0.375 |
Below is a description of a material. | The chemical formula is: Cr10Sb3Te7.
The XRD pattern shows main peaks at: 29.2°(1.0), 38.9°(0.5), 44.5°(0.41), 51.7°(0.19), 54.1°(0.17), 60.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141171 | 7.36 7.36 10.20
73 73 57
Cr 0.004 0.797 0.950
Cr 0.401 0.198 0.647
Cr 1.000 0.795 0.451
Cr 0.598 0.406 0.750
Cr 0.594 0.402 0.250
Cr 0.794 0.601 0.849
Cr 0.203 0.996 0.050
Cr 0.802 0.599 0.353
Cr 0.399 0.206 0.151
Cr 0.205 0.000 0.549
Sb 0.433 0.567 -0.000
Sb 0.233 0.366 0.400
Sb 0.634 0.767 0.600
Te 0.033 0.167 0.799
... |
Below is a description of a material. | The chemical formula is: Rb2MoO2F4.
The XRD pattern shows main peaks at: 17.7°(0.12), 23.9°(0.36), 25.4°(0.73), 27.2°(1.0), 29.9°(0.41), 35.0°(0.12), 37.8°(0.09), 39.3°(0.42), 40.0°(0.73), 45.6°(0.19), 46.0°(0.15), 50.7°(0.16), 51.2°(0.12), 51.6°(0.11), 52.1°(0.12), 60.4°(0.13), 62.2°(0.1), 63.6°(0.12), 64.3°(0.12), 66... | JVASP-143805 | 7.73 7.73 7.02
89 89 134
Rb 0.551 0.449 0.250
Rb 0.449 0.551 0.750
Rb 0.230 0.770 0.250
Rb 0.770 0.230 0.750
Mo 0.888 0.112 0.250
Mo 0.112 0.888 0.750
O 0.660 0.908 0.429
O 0.908 0.660 0.929
O 0.092 0.340 0.071
O 0.340 0.092 0.571
F 0.655 0.881 0.056
F 0.749 0.251 0.250
F 0.251 0.749 0.750
F 0.021 0.979 0.250
F 0.979 0... |
Below is a description of a material. | The chemical formula is: CeOF.
The XRD pattern shows main peaks at: 14.9°(0.1), 27.3°(1.0), 30.1°(0.12), 32.4°(0.44), 38.0°(0.2), 44.8°(0.32), 46.5°(0.23), 51.7°(0.16), 54.7°(0.27), 56.3°(0.1), 57.2°(0.08), 61.5°(0.08), 67.4°(0.08), 67.8°(0.07), 72.0°(0.11), 74.6°(0.06), 77.2°(0.07), 85.0°(0.1), 85.8°(0.07).
Generate a... | JVASP-110393 | 3.91 3.91 5.95
90 90 90
Ce 0.500 0.000 0.211
Ce 0.000 0.500 0.789
O 0.500 0.500 0.000
O 0.000 0.000 0.000
F 0.500 0.000 0.616
F 0.000 0.500 0.384 |
Below is a description of a material. | The chemical formula is: RbInCl.
The XRD pattern shows main peaks at: 17.6°(0.31), 24.0°(0.6), 29.9°(0.18), 30.7°(1.0), 39.3°(0.96), 49.2°(0.08), 54.5°(0.19), 59.1°(0.29), 60.4°(0.28), 63.9°(0.11), 69.3°(0.18), 76.5°(0.14), 84.6°(0.1), 85.5°(0.1), 88.8°(0.1).
Generate atomic structure description with lattice lengths, ... | JVASP-138589 | 5.83 5.83 3.70
90 90 120
Rb 0.667 0.333 0.000
In 0.333 0.667 0.000
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2CdSn.
The XRD pattern shows main peaks at: 29.9°(1.0), 42.8°(0.19), 53.1°(0.38), 62.1°(0.12), 70.4°(0.16), 86.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105117 | 5.98 5.98 5.98
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Cd 0.500 0.500 0.500
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZnPb3.
The XRD pattern shows main peaks at: 18.3°(0.12), 26.0°(0.1), 32.0°(1.0), 37.1°(0.53), 41.6°(0.06), 53.4°(0.4), 63.6°(0.48), 66.8°(0.14), 78.9°(0.06), 87.7°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126446 | 4.85 4.85 4.85
90 90 90
Zn 0.000 0.500 0.000
Pb 0.000 0.000 0.500
Pb 0.500 0.500 0.500
Pb 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbMgAu.
The XRD pattern shows main peaks at: 15.9°(0.11), 20.5°(0.09), 23.9°(0.37), 26.1°(0.48), 31.8°(0.38), 33.8°(1.0), 37.5°(0.15), 39.6°(0.34), 41.9°(0.33), 42.5°(0.29), 48.8°(0.23), 54.6°(0.11), 60.7°(0.08), 61.3°(0.23), 63.2°(0.14), 67.1°(0.1), 68.6°(0.09), 70.2°(0.1), 71.4°(0.12), 76.2°(... | JVASP-21653 | 4.31 7.32 8.65
90 90 90
Yb 0.750 0.462 0.826
Yb 0.250 0.038 0.326
Yb 0.750 0.962 0.674
Yb 0.250 0.538 0.174
Mg 0.250 0.637 0.561
Mg 0.250 0.137 0.939
Mg 0.750 0.363 0.439
Mg 0.750 0.863 0.061
Au 0.250 0.759 0.871
Au 0.250 0.259 0.629
Au 0.750 0.741 0.371
Au 0.750 0.241 0.129 |
Below is a description of a material. | The chemical formula is: TlF.
The XRD pattern shows main peaks at: 27.8°(1.0), 29.2°(0.28), 33.7°(0.41), 45.2°(0.31), 48.3°(0.16), 50.9°(0.22), 56.7°(0.3), 57.5°(0.17), 71.1°(0.07), 72.9°(0.15), 77.6°(0.06), 78.3°(0.07), 80.7°(0.07), 83.0°(0.06), 88.0°(0.11).
Generate atomic structure description with lattice lengths, ... | JVASP-79251 | 3.77 3.77 6.11
90 90 90
Tl 0.750 0.750 0.743
Tl 0.250 0.250 0.257
F 0.250 0.250 0.851
F 0.750 0.750 0.149 |
Below is a description of a material. | The chemical formula is: AlV2O4.
The XRD pattern shows main peaks at: 18.4°(0.48), 18.9°(0.19), 30.3°(0.11), 30.8°(0.11), 35.9°(1.0), 36.4°(0.51), 37.4°(0.11), 43.7°(1.0), 57.5°(0.23), 57.8°(0.22), 58.3°(0.1), 62.9°(0.56), 64.2°(0.55), 79.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-59597 | 5.80 5.80 5.80
61 61 61
Al 0.624 0.624 0.624
Al 0.376 0.376 0.376
V -0.000 0.500 0.000
V 0.000 0.000 0.000
V 0.500 -0.000 -0.000
V 0.000 -0.000 0.500
O 0.253 0.748 0.748
O 0.252 0.252 0.747
O 0.252 0.747 0.252
O 0.249 0.249 0.249
O 0.748 0.748 0.253
O 0.747 0.252 0.252
O 0.748 0.253 0.748
O 0.751 0.751 0.751 |
Below is a description of a material. | The chemical formula is: NdUTe6.
The XRD pattern shows main peaks at: 6.9°(0.24), 13.7°(0.16), 21.3°(0.1), 27.7°(0.49), 28.8°(0.35), 30.5°(1.0), 31.6°(0.16), 33.6°(0.75), 34.5°(0.2), 37.4°(0.17), 37.8°(0.28), 40.9°(0.66), 50.1°(0.38), 52.6°(0.08), 54.5°(0.12), 56.6°(0.11), 59.2°(0.23), 66.6°(0.15), 68.0°(0.2), 69.8°(0.... | JVASP-170465 | 4.41 4.42 13.07
90 80 90
Nd 0.832 0.750 0.337
U 0.167 0.250 0.666
Te 0.429 0.750 0.142
Te 0.574 0.250 0.852
Te 0.702 0.750 0.595
Te 0.292 0.250 0.415
Te 0.074 0.750 0.852
Te 0.929 0.250 0.142 |
Below is a description of a material. | The chemical formula is: NaMn2O4.
The XRD pattern shows main peaks at: 18.3°(1.0), 35.4°(0.97), 37.0°(0.17), 43.0°(0.58), 56.9°(0.38), 62.4°(0.51).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117402 | 5.95 5.95 5.95
59 90 120
Na 0.000 0.000 -0.000
Na 0.750 0.500 0.750
Mn 0.375 0.250 0.375
Mn 0.875 0.250 0.375
Mn 0.375 0.750 0.375
Mn 0.375 0.750 0.875
O 0.145 0.289 0.145
O 0.605 0.211 0.184
O 0.566 0.711 0.145
O 0.145 0.711 0.145
O 0.605 0.211 0.605
O 0.145 0.289 0.566
O 0.605 0.789 0.605
O 0.184 0.789 0.605 |
Below is a description of a material. | The chemical formula is: Rb3Sn.
The XRD pattern shows main peaks at: 27.8°(1.0), 39.7°(0.19), 49.1°(0.45), 57.3°(0.13), 64.9°(0.19), 78.8°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38201 | 6.43 6.43 6.43
60 60 60
Rb 0.000 0.000 0.000
Rb 0.500 0.500 0.500
Rb 0.250 0.250 0.250
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CeSe.
The XRD pattern shows main peaks at: 24.5°(0.09), 35.0°(1.0), 50.3°(0.18), 62.7°(0.35), 73.9°(0.11), 84.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78415 | 3.63 3.63 3.63
90 90 90
Ce 0.000 0.000 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Na3InBr6.
The XRD pattern shows main peaks at: 14.0°(0.27), 16.2°(0.83), 28.3°(0.7), 32.8°(1.0), 36.8°(0.41), 47.0°(0.72), 58.5°(0.25), 68.7°(0.11), 78.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99458 | 7.73 7.73 7.73
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Na 0.500 0.500 0.500
In 0.000 0.000 0.000
Br 0.756 0.244 0.244
Br 0.244 0.244 0.756
Br 0.244 0.756 0.756
Br 0.244 0.756 0.244
Br 0.756 0.244 0.756
Br 0.756 0.756 0.244 |
Below is a description of a material. | The chemical formula is: BaAl2B2O7.
The XRD pattern shows main peaks at: 10.7°(1.0), 21.5°(0.67), 24.9°(0.76), 27.2°(0.42), 32.6°(0.57), 35.5°(0.51), 41.4°(0.12), 41.9°(0.31), 43.9°(0.16), 49.0°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10576 | 8.73 8.73 8.73
33 33 33
Ba 0.000 0.000 0.000
Al 0.569 0.569 0.569
Al 0.431 0.431 0.431
B 0.737 0.737 0.737
B 0.263 0.263 0.263
O 0.482 0.961 0.356
O 0.356 0.482 0.961
O 0.961 0.356 0.482
O 0.500 0.500 0.500
O 0.039 0.518 0.644
O 0.644 0.039 0.518
O 0.518 0.644 0.039 |
Below is a description of a material. | The chemical formula is: V4ZnO8.
The XRD pattern shows main peaks at: 12.2°(0.82), 16.3°(1.0), 18.6°(0.23), 24.6°(0.16), 25.1°(0.19), 29.1°(0.56), 29.4°(0.37), 32.9°(0.71), 36.3°(0.65), 37.2°(0.52), 42.3°(0.43), 44.5°(0.21), 46.9°(0.32), 50.4°(0.44), 55.6°(0.18), 56.6°(0.24), 58.1°(0.19), 60.8°(0.27), 64.4°(0.21), 65.9... | JVASP-11032 | 2.89 7.31 7.46
80 78 78
V 0.369 0.823 0.429
V 0.852 0.492 0.792
V 0.158 0.509 0.164
V 0.641 0.196 0.511
Zn 0.652 0.872 0.812
O 0.140 0.329 0.379
O 0.535 0.664 0.254
O 0.463 0.359 0.703
O 0.854 0.695 0.585
O 0.823 0.991 0.351
O 0.203 0.676 0.907
O 0.157 0.022 0.653
O 0.777 0.390 0.044 |
Below is a description of a material. | The chemical formula is: Zr2TiCd.
The XRD pattern shows main peaks at: 9.9°(0.08), 30.1°(0.05), 30.9°(0.1), 35.6°(1.0), 40.5°(0.16), 41.7°(0.34), 59.5°(0.2), 60.5°(0.1), 72.1°(0.22), 75.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189965 | 3.06 3.06 8.92
90 90 90
Ti 0.500 0.500 0.000
Zr 0.000 0.000 0.767
Zr -0.000 -0.000 0.233
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TeI.
The XRD pattern shows main peaks at: 11.0°(0.11), 17.9°(0.14), 18.4°(0.13), 21.6°(0.19), 22.0°(0.31), 23.4°(0.08), 26.9°(1.0), 28.1°(0.14), 28.5°(0.09), 33.4°(0.25), 35.1°(0.18), 36.1°(0.11), 39.8°(0.42), 41.2°(0.14), 41.6°(0.12), 42.5°(0.28), 45.0°(0.15), 46.3°(0.12), 48.9°(0.1), 50.8°(0.... | JVASP-153208 | 8.50 10.26 8.59
104 103 89
Te 0.012 0.194 -0.000
Te 0.988 0.806 0.000
Te 0.315 0.283 0.256
Te 0.685 0.717 0.744
Te 0.486 0.195 0.000
Te 0.514 0.805 1.000
Te 0.188 0.172 0.744
Te 0.812 0.828 0.256
I 0.691 0.074 0.712
I 0.309 0.926 0.288
I 0.823 0.190 0.281
I 0.177 0.810 0.719
I 0.319 0.563 0.289
I 0.681 0.437 0.711
I 0.... |
Below is a description of a material. | The chemical formula is: ScInIr2.
The XRD pattern shows main peaks at: 27.6°(0.22), 39.5°(1.0), 48.8°(0.07), 57.0°(0.19), 64.5°(0.09), 71.5°(0.34), 84.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40294 | 4.57 4.57 4.57
60 60 60
Sc 0.750 0.750 0.750
In 0.250 0.250 0.250
Ir 0.000 0.000 0.000
Ir 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: La3Cd.
The XRD pattern shows main peaks at: 28.4°(0.23), 31.8°(0.24), 32.7°(1.0), 43.2°(0.14), 50.4°(0.19), 57.2°(0.19), 60.8°(0.22), 61.3°(0.15), 79.6°(0.07), 87.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110812 | 7.25 7.25 5.64
90 90 120
La 0.177 0.353 0.250
La 0.647 0.823 0.250
La 0.177 0.823 0.250
La 0.823 0.647 0.750
La 0.353 0.177 0.750
La 0.823 0.177 0.750
Cd 0.333 0.667 0.750
Cd 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ti4Cr.
The XRD pattern shows main peaks at: 8.0°(0.11), 38.3°(0.26), 40.9°(1.0), 57.3°(0.06), 61.1°(0.06), 70.9°(0.13), 74.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108731 | 11.26 11.11 2.80
85 79 14
Ti 0.414 0.414 0.586
Ti 0.803 0.803 0.197
Ti 0.197 0.197 0.803
Ti 0.586 0.586 0.414
Cr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Fe3HW.
The XRD pattern shows main peaks at: 24.5°(0.37), 34.9°(0.32), 43.1°(1.0), 50.2°(0.48), 56.6°(0.17), 62.6°(0.13), 73.7°(0.29), 79.0°(0.08), 84.2°(0.06), 89.4°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189390 | 3.64 3.64 3.64
90 90 90
H 0.000 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.000 0.000 0.500
Fe 0.500 0.000 0.000
W 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AlFeIr.
The XRD pattern shows main peaks at: 24.8°(1.0), 33.0°(0.35), 41.7°(0.89), 43.7°(0.79), 50.9°(0.15), 55.8°(0.5), 62.0°(0.28), 69.3°(0.13), 74.7°(0.11), 78.9°(0.27), 80.3°(0.13), 85.5°(0.22), 89.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-179463 | 4.14 4.14 2.72
90 90 120
Al -0.000 0.000 0.000
Fe 0.333 0.667 0.500
Ir 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CeMgSi2.
The XRD pattern shows main peaks at: 9.5°(0.27), 19.1°(0.16), 21.3°(0.23), 24.4°(0.2), 27.1°(0.39), 30.5°(0.25), 33.5°(1.0), 34.1°(0.08), 43.1°(0.37), 52.7°(0.06), 62.6°(0.12), 72.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20894 | 4.20 4.20 18.81
96 96 90
Ce 0.703 0.953 0.906
Ce 0.453 0.203 0.406
Ce 0.297 0.047 0.094
Ce 0.547 0.797 0.594
Mg 0.625 0.375 0.750
Mg 0.375 0.625 0.250
Mg 0.125 0.875 0.750
Mg 0.875 0.125 0.250
Si 0.077 0.327 0.654
Si 0.173 0.423 0.846
Si 0.827 0.577 0.154
Si 0.923 0.673 0.346
Si 0.014 0.264 0.529
Si 0.764 0.514 0.029
S... |
Below is a description of a material. | The chemical formula is: VSnO2.
The XRD pattern shows main peaks at: 11.2°(0.22), 22.6°(0.72), 31.5°(0.11), 33.5°(1.0), 34.1°(0.09), 39.1°(0.22), 45.1°(0.32), 46.1°(0.1), 47.1°(0.33), 51.0°(0.31), 56.9°(0.07), 57.8°(0.09), 65.7°(0.1), 66.5°(0.13), 68.0°(0.15), 70.5°(0.12), 75.9°(0.18), 79.2°(0.06), 84.0°(0.07), 84.8°(0... | JVASP-115345 | 2.84 2.84 7.88
90 90 90
V 0.500 0.500 0.584
Sn 0.000 0.000 0.112
O 0.000 0.000 0.525
O 0.500 0.500 0.789 |
Below is a description of a material. | The chemical formula is: Tm12Fe2Pb3.
The XRD pattern shows main peaks at: 29.9°(0.14), 32.3°(1.0), 34.4°(0.19), 36.0°(0.17), 38.3°(0.29), 53.5°(0.13), 54.5°(0.08), 55.2°(0.1), 65.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-142285 | 8.32 8.32 8.32
111 111 106
Tm 0.463 0.219 0.245
Tm 0.698 0.302 -0.000
Tm 0.302 0.698 0.000
Tm 0.698 0.698 0.396
Tm 0.781 0.537 0.755
Tm 0.219 0.463 0.245
Tm 0.302 0.302 0.604
Tm 0.026 0.781 0.245
Tm 0.219 0.974 0.755
Tm 0.974 0.219 0.755
Tm 0.537 0.781 0.755
Tm 0.781 0.026 0.245
Fe 0.392 0.392 -0.000
Fe 0.608 0.608 0.0... |
Below is a description of a material. | The chemical formula is: SrBN.
The XRD pattern shows main peaks at: 17.6°(1.0), 22.6°(0.17), 25.1°(0.39), 28.8°(0.44), 34.0°(0.37), 35.6°(0.14), 36.1°(0.08), 40.0°(0.11), 40.4°(0.13), 42.5°(0.07), 46.5°(0.23), 49.7°(0.11), 51.5°(0.06), 53.1°(0.05), 57.1°(0.06), 58.5°(0.05), 59.5°(0.06), 62.8°(0.09).
Generate atomic str... | JVASP-135768 | 6.32 3.94 5.05
90 90 51
Sr -0.176 0.031 0.000
B 0.374 -0.023 0.000
N 0.116 0.243 0.000 |
Below is a description of a material. | The chemical formula is: BaInBi.
The XRD pattern shows main peaks at: 19.2°(0.28), 22.2°(0.22), 31.6°(1.0), 37.2°(0.17), 38.9°(0.07), 45.2°(0.18), 49.6°(0.07), 50.9°(0.09), 56.2°(0.41), 60.0°(0.05), 65.9°(0.13), 69.3°(0.05), 74.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-66106 | 5.67 5.67 5.67
60 60 60
Ba 0.750 0.750 0.750
In 0.500 0.500 0.500
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiAsF6.
The XRD pattern shows main peaks at: 20.1°(0.41), 21.9°(0.96), 24.9°(1.0), 34.3°(0.2), 40.1°(0.12), 42.1°(0.61), 51.0°(0.18), 56.0°(0.35), 57.7°(0.09), 59.1°(0.09), 65.8°(0.15), 75.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22386 | 5.25 5.25 5.25
55 55 55
Li 0.500 0.500 0.500
As 0.000 0.000 0.000
F 0.357 0.771 0.105
F 0.105 0.357 0.771
F 0.771 0.105 0.357
F 0.895 0.643 0.229
F 0.229 0.895 0.643
F 0.643 0.229 0.895 |
Below is a description of a material. | The chemical formula is: HoAl3.
The XRD pattern shows main peaks at: 16.3°(0.29), 25.3°(0.95), 28.5°(0.48), 33.0°(0.26), 38.5°(1.0), 39.1°(0.22), 44.1°(0.13), 48.6°(0.26), 49.1°(0.22), 50.4°(0.1), 52.1°(0.13), 58.9°(0.18), 60.4°(0.1), 62.9°(0.08), 65.2°(0.17), 65.6°(0.09), 70.4°(0.17), 72.6°(0.14), 73.0°(0.19), 79.7°(0... | JVASP-173620 | 6.27 6.27 4.61
90 90 120
Ho 0.667 0.333 0.250
Ho 0.333 0.667 0.750
Al 0.852 0.148 0.750
Al 0.296 0.148 0.750
Al 0.852 0.704 0.750
Al 0.148 0.852 0.250
Al 0.704 0.852 0.250
Al 0.148 0.296 0.250 |
Below is a description of a material. | The chemical formula is: Sm3Si.
The XRD pattern shows main peaks at: 27.6°(0.27), 28.6°(1.0), 32.8°(0.87), 39.0°(0.08), 46.4°(0.25), 47.8°(0.3), 54.9°(0.12), 56.0°(0.24), 56.6°(0.15), 59.2°(0.16), 68.8°(0.08), 77.2°(0.11), 79.4°(0.14), 88.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-122890 | 3.81 3.81 9.71
90 90 119
Sm 0.000 0.000 0.500
Sm 0.333 0.667 0.193
Sm 0.667 0.333 0.807
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YFeCu.
The XRD pattern shows main peaks at: 34.8°(0.82), 36.6°(0.2), 40.2°(0.5), 40.6°(0.45), 41.4°(1.0), 42.6°(0.97), 44.1°(0.39), 61.3°(0.08), 65.2°(0.13), 66.1°(0.11), 67.8°(0.16), 68.6°(0.09), 69.2°(0.18), 73.5°(0.47), 77.8°(0.09).
Generate atomic structure description with lattice lengths,... | JVASP-110132 | 5.16 5.16 5.16
123 120 87
Y 0.369 0.119 0.250
Y 0.631 0.881 0.750
Fe -0.000 0.500 0.000
Fe -0.000 0.000 0.500
Cu 0.500 0.500 -0.000
Cu -0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Al3Fe2Au.
The XRD pattern shows main peaks at: 10.0°(0.64), 20.0°(0.17), 30.0°(0.48), 31.7°(0.29), 36.3°(0.27), 43.1°(1.0), 44.2°(0.09), 47.8°(0.08), 53.4°(0.19), 60.6°(0.09), 62.3°(0.16), 69.2°(0.06), 70.7°(0.12), 71.6°(0.07), 74.3°(0.07), 78.8°(0.28).
Generate atomic structure description wit... | JVASP-190506 | 2.98 2.98 8.88
90 90 90
Au 0.500 0.500 0.500
Fe 0.500 0.500 0.839
Fe 0.500 0.500 0.161
Al -0.000 -0.000 0.000
Al -0.000 0.000 0.701
Al -0.000 -0.000 0.299 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 14.6°(1.0), 19.9°(0.29), 24.6°(0.21), 25.5°(0.13), 29.1°(0.11), 35.6°(0.12), 39.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34659 | 4.95 7.15 7.24
114 104 102
Si 0.796 0.153 0.284
Si 0.432 0.152 0.539
Si 0.822 0.569 0.620
Si 0.473 0.871 0.771
O 0.689 0.404 0.708
O 0.621 0.722 0.619
O 0.790 0.404 0.368
O 0.175 0.722 0.773
O 0.722 0.025 0.023
O 0.376 0.025 0.673
O 0.549 0.022 0.347
O 0.124 0.173 0.421 |
Below is a description of a material. | The chemical formula is: MoClO.
The XRD pattern shows main peaks at: 19.4°(0.36), 29.9°(0.34), 36.0°(1.0), 39.5°(0.23), 50.3°(0.17), 53.1°(0.24), 57.1°(0.12), 65.8°(0.16), 68.2°(0.25), 69.3°(0.15), 89.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180466 | 3.45 3.45 4.56
90 90 120
Mo 0.333 0.667 0.500
Cl 0.000 -0.000 0.000
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CaMgHg2.
The XRD pattern shows main peaks at: 24.6°(0.59), 35.1°(1.0), 43.3°(0.18), 50.5°(0.17), 56.9°(0.24), 63.0°(0.34), 74.2°(0.11), 79.5°(0.13), 84.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190561 | 5.11 5.11 5.11
60 60 60
Mg 0.000 0.000 0.000
Ca 0.500 0.500 0.500
Hg 0.250 0.250 0.250
Hg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: RbVF3.
The XRD pattern shows main peaks at: 30.6°(1.0), 37.7°(0.25), 43.8°(0.5), 54.3°(0.37), 63.6°(0.28), 72.2°(0.16), 76.4°(0.08), 80.4°(0.09), 88.4°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22587 | 4.14 4.14 4.14
90 90 90
Rb 0.000 0.000 0.000
V 0.500 0.500 0.500
F 0.000 0.500 0.500
F 0.500 0.000 0.500
F 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MgSiO3.
The XRD pattern shows main peaks at: 14.2°(0.18), 18.6°(0.18), 21.7°(0.12), 22.3°(0.64), 24.2°(0.19), 28.7°(0.42), 32.9°(0.22), 35.6°(0.09), 44.0°(0.6), 46.1°(1.0), 51.4°(0.09), 55.0°(0.09), 61.6°(0.09), 62.3°(0.07), 64.5°(0.24), 65.7°(0.15), 66.8°(0.19), 68.8°(0.07), 80.3°(0.07).
Gener... | JVASP-54286 | 4.90 6.32 6.32
80 84 84
Mg 0.750 0.888 0.112
Mg 0.750 0.299 0.701
Mg 0.250 0.112 0.888
Mg 0.250 0.701 0.299
Si 0.472 0.671 0.830
Si 0.528 0.329 0.170
Si 0.028 0.170 0.329
Si 0.972 0.830 0.671
O 0.803 0.600 0.711
O 0.422 0.384 0.895
O 0.578 0.616 0.105
O 0.922 0.895 0.384
O 0.197 0.400 0.289
O 0.697 0.289 0.400
O 0.869 ... |
Below is a description of a material. | The chemical formula is: VS.
The XRD pattern shows main peaks at: 32.4°(0.35), 35.6°(0.34), 44.2°(1.0), 56.0°(0.08), 57.8°(0.34), 60.5°(0.1), 70.3°(0.05), 75.5°(0.19), 88.6°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106882 | 3.19 3.19 6.12
90 90 120
V 0.000 0.000 0.000
V 0.000 0.000 0.500
S 0.333 0.667 0.250
S 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: BaGaCl.
The XRD pattern shows main peaks at: 18.0°(0.46), 23.5°(0.66), 29.8°(0.29), 31.4°(1.0), 36.5°(0.05), 39.6°(0.98), 43.9°(0.09), 48.2°(0.1), 54.9°(0.1), 56.0°(0.18), 58.7°(0.31), 61.5°(0.26), 65.6°(0.12), 70.7°(0.17), 76.9°(0.15), 84.0°(0.11), 85.4°(0.12).
Generate atomic structure descri... | JVASP-137904 | 5.69 5.69 3.78
90 90 120
Ba 0.000 0.000 0.000
Ga 0.667 0.333 0.000
Cl 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: VOF.
The XRD pattern shows main peaks at: 25.1°(0.65), 30.7°(1.0), 35.2°(0.1), 36.4°(0.18), 40.5°(0.17), 41.6°(0.26), 43.7°(0.21), 52.7°(0.16), 53.8°(0.25), 54.7°(0.49), 60.4°(0.11), 64.0°(0.19), 65.0°(0.12), 66.0°(0.11), 66.4°(0.09).
Generate atomic structure description with lattice lengths, ... | JVASP-45921 | 5.10 4.58 5.63
90 90 90
V 0.221 0.482 0.355
V 0.221 0.018 0.855
V 0.779 0.982 0.145
V 0.779 0.518 0.645
O 0.085 0.227 0.124
O 0.085 0.273 0.624
O 0.915 0.727 0.376
O 0.915 0.773 0.876
F 0.418 0.761 0.117
F 0.418 0.739 0.617
F 0.582 0.261 0.383
F 0.582 0.239 0.883 |
Below is a description of a material. | The chemical formula is: Sc2MnSn.
The XRD pattern shows main peaks at: 23.0°(0.2), 26.6°(0.07), 38.0°(1.0), 44.9°(0.12), 54.9°(0.17), 60.3°(0.05), 68.7°(0.34), 81.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37102 | 4.73 4.73 4.73
60 60 60
Sc 0.000 0.000 0.000
Sc 0.750 0.750 0.750
Mn 0.500 0.500 0.500
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li2MoP2O8.
The XRD pattern shows main peaks at: 14.1°(0.82), 19.6°(0.21), 21.8°(0.13), 24.5°(1.0), 25.6°(0.59), 33.0°(0.25), 34.4°(0.36), 35.1°(0.34), 36.0°(0.11), 37.0°(0.3), 39.3°(0.1), 40.3°(0.09), 42.2°(0.1), 44.0°(0.15), 44.5°(0.09), 49.1°(0.09), 54.0°(0.09), 58.7°(0.08), 63.5°(0.1), 65.3°... | JVASP-121696 | 4.90 4.90 6.29
88 88 67
Li 0.828 0.828 0.721
Li 0.497 0.497 0.486
Mo 0.496 0.496 0.005
P 0.849 0.849 0.240
P 0.156 0.156 0.760
O 0.745 0.745 0.443
O 0.255 0.255 0.966
O 0.265 0.265 0.565
O 0.196 0.730 0.225
O 0.806 0.263 0.772
O 0.730 0.196 0.225
O 0.263 0.806 0.772
O 0.744 0.744 0.035 |
Below is a description of a material. | The chemical formula is: ZrNiH3.
The XRD pattern shows main peaks at: 16.9°(0.08), 26.7°(0.15), 34.0°(1.0), 36.3°(0.35), 40.2°(0.29), 42.0°(0.65), 52.1°(0.18), 55.1°(0.12), 56.5°(0.22), 63.8°(0.07), 68.0°(0.16), 68.9°(0.14), 71.4°(0.1), 76.5°(0.1), 79.2°(0.07), 80.7°(0.1), 83.1°(0.15), 86.7°(0.06), 87.9°(0.05).
Generat... | JVASP-151299 | 5.53 5.53 4.32
90 90 142
Zr 0.140 0.860 0.750
Zr 0.860 0.140 0.250
Ni 0.431 0.569 0.750
Ni 0.569 0.431 0.250
H 0.931 0.069 0.750
H 0.069 0.931 0.250
H 0.312 0.688 0.496
H 0.688 0.312 0.996
H 0.312 0.688 0.004
H 0.688 0.312 0.504 |
Below is a description of a material. | The chemical formula is: Ba2SrPb.
The XRD pattern shows main peaks at: 17.4°(0.08), 28.5°(1.0), 33.6°(0.06), 40.8°(0.19), 50.5°(0.42), 59.0°(0.12), 66.9°(0.17), 81.4°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179592 | 6.26 6.26 6.26
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Sr 0.000 0.000 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CaTi4Fe3O12.
The XRD pattern shows main peaks at: 33.8°(1.0), 41.8°(0.05), 48.6°(0.34), 60.5°(0.5), 71.2°(0.14), 81.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-45521 | 6.49 6.49 6.49
109 109 109
Ca 0.000 0.000 0.000
Ti 0.000 0.000 0.500
Ti -0.000 0.500 -0.000
Ti 0.500 0.500 0.500
Ti 0.500 0.000 -0.000
Fe 0.500 0.500 -0.000
Fe -0.000 0.500 0.500
Fe 0.500 0.000 0.500
O 0.183 0.698 0.881
O 0.485 0.183 0.302
O 0.698 0.881 0.183
O 0.817 0.302 0.119
O 0.698 0.515 0.817
O 0.119 0.817 0.302
... |
Below is a description of a material. | The chemical formula is: Sc3Pd.
The XRD pattern shows main peaks at: 17.8°(0.08), 23.8°(0.19), 35.0°(0.07), 36.3°(1.0), 44.9°(0.25), 58.9°(0.2), 65.1°(0.16), 77.1°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185217 | 4.04 4.04 5.73
110 110 90
Sc 0.250 0.750 0.500
Sc 0.750 0.250 0.500
Sc 0.500 0.500 -0.000
Pd 0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: YbHO2.
The XRD pattern shows main peaks at: 22.4°(0.68), 23.2°(0.2), 29.4°(1.0), 30.7°(0.48), 32.5°(0.46), 33.8°(0.28), 34.4°(0.37), 39.9°(0.42), 43.8°(0.14), 50.8°(0.16), 51.2°(0.2), 52.8°(0.62), 53.7°(0.2), 54.4°(0.13), 56.6°(0.12), 60.9°(0.16), 62.0°(0.14), 69.7°(0.15), 74.8°(0.09), 76.7°(0.... | JVASP-51347 | 4.14 3.57 6.31
90 112 90
Yb 0.673 0.750 0.772
Yb 0.327 0.250 0.228
H -0.027 0.750 0.413
H 0.027 0.250 0.587
O 0.298 0.750 0.969
O 0.702 0.250 0.031
O 0.214 0.750 0.425
O 0.786 0.250 0.575 |
Below is a description of a material. | The chemical formula is: Mg2As.
The XRD pattern shows main peaks at: 14.2°(1.0), 26.1°(0.66), 28.6°(0.62), 32.1°(0.27), 36.2°(0.6), 39.1°(0.45), 43.5°(0.11), 44.4°(0.17), 46.8°(0.71), 52.9°(0.12), 53.6°(0.2), 55.8°(0.11), 59.2°(0.13), 65.8°(0.1), 67.1°(0.09), 71.5°(0.23), 76.9°(0.07), 83.4°(0.11), 84.0°(0.1), 87.5°(0.0... | JVASP-136967 | 4.08 3.12 6.24
90 90 90
Mg -0.033 0.000 -0.137
Mg -0.033 0.000 0.404
As 0.467 0.000 0.133 |
Below is a description of a material. | The chemical formula is: CdIn.
The XRD pattern shows main peaks at: 31.2°(0.25), 33.2°(0.28), 35.4°(1.0), 46.2°(0.16), 55.5°(0.19), 60.7°(0.19), 66.2°(0.22), 67.6°(0.15), 86.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127751 | 3.31 3.31 5.40
90 90 120
Cd 0.333 0.667 0.250
In 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: AcPm.
The XRD pattern shows main peaks at: 28.9°(1.0), 32.9°(0.4), 34.5°(0.16), 47.2°(0.14), 48.4°(0.28), 56.3°(0.36), 58.3°(0.16), 59.8°(0.14), 76.5°(0.07), 78.2°(0.13), 79.5°(0.07), 82.1°(0.06), 88.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-156716 | 3.85 5.44 5.21
90 90 45
Ac 0.000 0.000 0.000
Pm 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AcPPtO.
The XRD pattern shows main peaks at: 10.6°(0.15), 21.4°(0.15), 23.2°(0.53), 29.8°(0.8), 31.1°(1.0), 32.3°(0.35), 36.4°(0.6), 41.7°(0.59), 48.2°(0.17), 52.1°(0.34), 53.2°(0.46), 53.7°(0.36), 59.5°(0.08), 60.4°(0.18), 69.6°(0.2), 70.2°(0.17), 72.7°(0.16), 75.3°(0.08), 83.8°(0.09), 84.7°(0... | JVASP-159761 | 4.33 4.33 8.32
90 90 90
Ac 0.250 0.250 0.148
Ac 0.750 0.750 0.852
P 0.750 0.750 0.365
P 0.250 0.250 0.635
Pt 0.750 0.250 0.500
Pt 0.250 0.750 0.500
O 0.750 0.250 0.000
O 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: MgCuO.
The XRD pattern shows main peaks at: 17.8°(0.33), 26.0°(1.0), 31.6°(0.16), 32.8°(0.29), 36.0°(0.21), 41.8°(0.42), 42.3°(0.29), 44.9°(0.22), 49.9°(0.51), 53.4°(0.13), 56.4°(0.07), 62.0°(0.06), 63.1°(0.09), 64.1°(0.08), 66.1°(0.07), 70.0°(0.15), 72.0°(0.09), 80.4°(0.1), 83.2°(0.07).
Genera... | JVASP-134697 | 5.19 5.19 3.43
90 90 148
Mg 0.033 0.300 0.000
Cu 0.306 0.028 0.000
O 0.661 0.672 0.000 |
Below is a description of a material. | The chemical formula is: UGaFe.
The XRD pattern shows main peaks at: 22.5°(0.28), 27.1°(0.23), 31.3°(0.27), 35.5°(1.0), 38.9°(0.86), 42.0°(0.29), 45.9°(0.33), 47.7°(0.08), 56.6°(0.13), 58.3°(0.1), 63.1°(0.19), 63.6°(0.23), 77.0°(0.1), 78.1°(0.12), 80.2°(0.13).
Generate atomic structure description with lattice lengths,... | JVASP-170975 | 3.96 6.62 6.57
120 90 90
U 0.500 0.577 0.000
U 0.500 0.419 0.422
U 0.500 0.997 0.578
Ga 0.000 0.238 -0.000
Ga -0.000 0.763 0.764
Ga -0.000 0.999 0.236
Fe 0.000 0.335 0.668
Fe 0.000 0.667 0.332
Fe 0.500 0.006 -0.000 |
Below is a description of a material. | The chemical formula is: Rb2Ni3S4.
The XRD pattern shows main peaks at: 13.2°(0.77), 22.2°(0.46), 26.5°(1.0), 30.3°(0.26), 31.5°(0.28), 35.3°(0.55), 35.9°(0.26), 36.9°(0.92), 40.3°(0.16), 40.7°(0.32), 44.7°(0.13), 51.6°(0.16), 52.4°(0.16), 54.7°(0.5), 55.1°(0.25), 58.2°(0.23), 63.0°(0.12), 64.1°(0.24), 65.2°(0.16), 88.... | JVASP-89949 | 5.81 5.81 7.33
101 101 118
Rb 0.662 0.662 0.323
Rb 0.338 0.338 0.677
Ni 0.000 0.000 0.000
Ni -0.000 0.500 0.000
Ni 0.500 -0.000 0.000
S 0.724 0.060 0.785
S 0.940 0.276 0.215
S 0.060 0.724 0.785
S 0.276 0.940 0.215 |
Below is a description of a material. | The chemical formula is: EuCu4P3.
The XRD pattern shows main peaks at: 22.1°(0.27), 25.1°(0.21), 32.6°(0.62), 33.6°(1.0), 36.0°(0.31), 39.7°(0.95), 42.6°(0.24), 45.0°(0.85), 48.5°(0.19), 52.2°(0.07), 54.0°(0.19), 56.7°(0.25), 58.9°(0.37), 63.7°(0.14), 65.5°(0.26), 71.1°(0.17), 72.8°(0.16), 75.7°(0.2), 77.1°(0.12), 79.4... | JVASP-91541 | 4.03 4.03 7.49
90 90 90
Eu 0.000 0.000 0.500
Cu 0.000 0.500 0.822
Cu 0.500 0.000 0.822
Cu 0.000 0.500 0.178
Cu 0.500 0.000 0.178
P 0.000 0.000 0.000
P 0.500 0.500 0.651
P 0.500 0.500 0.349 |
Below is a description of a material. | The chemical formula is: TiBrN.
The XRD pattern shows main peaks at: 10.6°(0.17), 25.0°(1.0), 28.5°(0.15), 31.2°(0.07), 32.1°(0.22), 34.2°(0.71), 35.0°(0.12), 36.7°(0.36), 41.3°(0.19), 42.1°(0.12), 46.0°(0.23), 48.2°(0.34), 49.4°(0.18), 54.4°(0.13), 55.0°(0.1), 57.2°(0.08), 58.5°(0.29), 60.7°(0.17), 73.9°(0.1), 76.5°(0... | JVASP-3891 | 3.37 3.95 8.36
90 90 90
Ti 0.000 0.500 0.910
Ti 0.500 0.000 0.090
Br 0.500 0.500 0.672
Br 0.000 0.000 0.328
N 0.000 0.000 0.958
N 0.500 0.500 0.042 |
Below is a description of a material. | The chemical formula is: SrCa2I6.
The XRD pattern shows main peaks at: 16.8°(0.18), 23.8°(0.21), 25.3°(1.0), 26.7°(0.34), 32.9°(0.27), 34.0°(0.22), 41.0°(0.36), 42.8°(0.17), 48.0°(0.07), 50.4°(0.15), 52.0°(0.06), 58.7°(0.07), 65.6°(0.08), 70.9°(0.13).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-50245 | 7.46 7.46 14.17
90 90 90
Sr 0.000 0.000 0.000
Sr 0.500 0.500 0.500
Ca 0.000 0.000 0.333
Ca 0.000 0.000 0.667
Ca 0.500 0.500 0.167
Ca 0.500 0.500 0.833
I 0.808 0.192 0.500
I 0.692 0.692 0.000
I 0.704 0.704 0.673
I 0.704 0.704 0.327
I 0.296 0.296 0.673
I 0.192 0.808 0.500
I 0.308 0.308 0.000
I 0.796 0.204 0.173
I 0.204 0... |
Below is a description of a material. | The chemical formula is: RbWO3.
The XRD pattern shows main peaks at: 22.2°(0.24), 31.6°(1.0), 45.3°(0.28), 51.0°(0.1), 56.2°(0.39), 65.9°(0.17), 75.0°(0.16), 83.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92812 | 4.01 4.01 4.01
90 90 90
Rb 0.500 0.500 0.500
W 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: CeB2C2.
The XRD pattern shows main peaks at: 23.4°(0.82), 33.6°(1.0), 41.4°(0.53), 47.9°(0.16), 48.7°(0.1), 54.0°(0.32), 54.7°(0.17), 59.8°(0.25), 60.3°(0.13), 70.7°(0.09), 75.1°(0.11), 75.6°(0.19), 79.9°(0.13), 81.1°(0.07), 84.8°(0.1), 85.9°(0.06).
Generate atomic structure description with la... | JVASP-62548 | 5.37 5.37 3.74
90 90 90
Ce 0.000 0.000 0.000
Ce 0.500 0.500 0.000
B 0.137 0.363 0.500
B 0.863 0.637 0.500
B 0.363 0.863 0.500
B 0.637 0.137 0.500
C 0.338 0.162 0.500
C 0.662 0.838 0.500
C 0.162 0.662 0.500
C 0.838 0.338 0.500 |
Below is a description of a material. | The chemical formula is: Hf2ZnTc.
The XRD pattern shows main peaks at: 27.2°(0.13), 38.8°(1.0), 56.0°(0.18), 70.2°(0.33), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-77355 | 6.57 4.65 8.05
29 65 44
Hf 0.750 0.750 0.250
Hf 0.250 0.750 0.250
Zn 1.000 0.250 0.750
Tc 0.500 0.250 0.750 |
Below is a description of a material. | The chemical formula is: MgI2.
The XRD pattern shows main peaks at: 19.6°(1.0), 22.3°(0.85), 29.8°(0.86), 31.7°(0.59), 37.5°(0.72), 39.8°(0.14), 45.4°(0.18), 46.1°(0.27), 49.9°(0.28), 51.1°(0.18), 51.8°(0.28), 55.3°(0.29), 62.0°(0.15), 66.2°(0.15), 66.7°(0.17), 69.7°(0.11), 70.8°(0.11), 78.7°(0.08), 80.1°(0.08), 84.0°(... | JVASP-135417 | 3.99 4.52 8.00
90 90 90
Mg 0.467 0.000 0.000
I -0.033 0.000 0.755
I -0.033 0.000 0.245 |
Below is a description of a material. | The chemical formula is: YPd3.
The XRD pattern shows main peaks at: 37.8°(1.0), 44.0°(0.52), 63.9°(0.3), 76.8°(0.38), 80.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126534 | 4.12 4.12 4.12
90 90 90
Y 0.500 0.000 0.000
Pd 0.500 0.500 0.500
Pd 0.000 0.000 0.500
Pd 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ZnGaAu.
The XRD pattern shows main peaks at: 25.2°(0.8), 41.7°(1.0), 49.3°(0.42), 60.4°(0.16), 66.5°(0.17), 76.1°(0.34), 81.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-160927 | 4.33 4.33 4.33
60 60 60
Zn 0.750 0.750 0.750
Ga 0.250 0.250 0.250
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaCrF6.
The XRD pattern shows main peaks at: 20.8°(0.1), 23.4°(1.0), 31.9°(0.31), 39.6°(0.32), 42.3°(0.1), 47.9°(0.12), 52.0°(0.36), 55.9°(0.1), 60.5°(0.1), 62.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92982 | 5.66 5.66 5.66
54 54 54
Ca 0.500 0.500 0.500
Cr 0.000 0.000 0.000
F 0.366 0.072 0.785
F 0.072 0.785 0.366
F 0.215 0.634 0.928
F 0.928 0.215 0.634
F 0.634 0.928 0.215
F 0.785 0.366 0.072 |
Below is a description of a material. | The chemical formula is: ScSbRu2.
The XRD pattern shows main peaks at: 24.1°(0.1), 39.9°(1.0), 47.2°(0.05), 57.7°(0.16), 72.5°(0.32), 86.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188102 | 4.52 4.52 4.52
60 60 60
Sc 0.000 -0.000 0.000
Sb 0.500 0.500 0.500
Ru 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: NbTlO2.
The XRD pattern shows main peaks at: 12.3°(0.18), 24.8°(0.46), 29.1°(0.08), 31.7°(1.0), 37.6°(0.05), 38.6°(0.14), 41.6°(0.32), 48.2°(0.27), 49.1°(0.27), 50.9°(0.06), 57.3°(0.06), 60.3°(0.1), 66.2°(0.12), 67.8°(0.1), 69.7°(0.19), 72.7°(0.08), 80.7°(0.13), 82.8°(0.06).
Generate atomic str... | JVASP-186733 | 3.07 3.07 7.17
90 90 90
Nb 0.500 0.500 0.569
Tl -0.000 -0.000 0.105
O -0.000 -0.000 0.518
O 0.500 0.500 0.817 |
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-11345 | 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: Ac2S3.
The XRD pattern shows main peaks at: 16.2°(0.19), 22.7°(1.0), 23.4°(0.94), 32.8°(0.52), 36.4°(0.44), 39.5°(0.15), 40.7°(0.54), 41.0°(0.39), 47.8°(0.16), 48.9°(0.15), 52.6°(0.11), 53.5°(0.2), 54.8°(0.06), 56.0°(0.12), 60.4°(0.15), 64.5°(0.17), 70.7°(0.12), 71.7°(0.1).
Generate atomic stru... | JVASP-38754 | 7.62 7.62 7.83
119 60 119
Ac 0.643 0.357 0.072
Ac 0.857 0.143 0.428
Ac 0.143 0.857 0.572
Ac 0.357 0.643 0.928
S 0.539 0.750 0.250
S 0.250 0.039 0.250
S 0.961 0.461 0.250
S 0.039 0.539 0.750
S 0.750 0.961 0.750
S 0.461 0.250 0.750 |
Below is a description of a material. | The chemical formula is: Cr3O8.
The XRD pattern shows main peaks at: 19.4°(1.0), 20.6°(0.26), 26.4°(0.08), 27.1°(0.22), 32.0°(0.36), 33.2°(0.61), 33.6°(0.6), 34.6°(0.32), 37.0°(0.12), 37.7°(0.28), 39.4°(0.07), 43.3°(0.09), 44.3°(0.16), 53.3°(0.12), 54.4°(0.08), 55.6°(0.2), 57.7°(0.12), 59.3°(0.08), 66.6°(0.23), 73.9°(0... | JVASP-29509 | 5.62 5.62 5.36
103 106 120
Cr 0.409 0.240 0.649
Cr -0.000 0.500 0.500
Cr 0.591 0.760 0.351
O 0.282 0.939 0.735
O 0.229 0.074 0.304
O 0.796 0.453 0.735
O 0.771 0.926 0.696
O 0.713 0.541 0.254
O 0.718 0.061 0.265
O 0.204 0.547 0.265
O 0.287 0.459 0.746 |
Below is a description of a material. | The chemical formula is: NaMoF3.
The XRD pattern shows main peaks at: 20.9°(1.0), 29.8°(0.99), 42.6°(0.57), 47.9°(0.4), 52.8°(0.36), 61.8°(0.31), 66.0°(0.17), 70.1°(0.17), 78.0°(0.11), 81.8°(0.08), 85.6°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118293 | 4.24 4.24 4.24
90 90 90
Na 0.500 0.500 0.500
Mo 0.000 0.000 0.000
F 0.000 0.000 0.500
F 0.000 0.500 0.000
F 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2IrPt.
The XRD pattern shows main peaks at: 31.7°(1.0), 45.5°(0.83), 56.5°(0.27), 66.3°(0.13), 75.3°(0.33), 84.0°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40379 | 3.99 3.99 3.99
60 60 60
Be 0.500 0.500 0.500
Be 0.000 0.000 0.000
Ir 0.250 0.250 0.250
Pt 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Pr2SeO2.
The XRD pattern shows main peaks at: 25.0°(0.1), 28.4°(1.0), 36.0°(0.42), 38.0°(0.09), 44.8°(0.35), 46.2°(0.16), 52.0°(0.09), 53.9°(0.17), 58.2°(0.08), 58.8°(0.09), 60.1°(0.14), 66.4°(0.05), 70.5°(0.06), 71.6°(0.06), 72.6°(0.14), 76.8°(0.09), 82.6°(0.06), 83.6°(0.06).
Generate atomic s... | JVASP-2379 | 4.05 4.05 7.11
90 90 119
Pr 0.333 0.667 0.287
Pr 0.667 0.333 0.713
Se 0.000 0.000 0.000
O 0.667 0.333 0.374
O 0.333 0.667 0.626 |
Below is a description of a material. | The chemical formula is: LuAsO4.
The XRD pattern shows main peaks at: 19.0°(0.24), 25.6°(1.0), 33.8°(0.68), 36.5°(0.23), 50.6°(0.55), 52.6°(0.15), 59.4°(0.15), 64.0°(0.16), 65.1°(0.12), 71.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10151 | 5.84 5.84 5.84
106 106 114
Lu 0.125 0.875 0.250
Lu 0.875 0.125 0.750
As 0.375 0.625 0.750
As 0.625 0.375 0.250
O 0.806 0.740 0.434
O 0.372 0.806 0.566
O 0.740 0.806 0.934
O 0.806 0.372 0.066
O 0.628 0.194 0.434
O 0.194 0.260 0.566
O 0.194 0.628 0.934
O 0.260 0.194 0.066 |
Below is a description of a material. | The chemical formula is: BeAlCo2.
The XRD pattern shows main peaks at: 32.8°(0.53), 36.9°(0.13), 47.2°(1.0), 58.7°(0.15), 68.7°(0.14), 69.4°(0.06), 71.5°(0.06), 78.4°(0.09), 87.7°(0.27), 88.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191742 | 2.73 2.73 5.42
90 90 90
Be 0.500 0.500 0.750
Co 0.000 0.000 0.977
Co 0.000 0.000 0.523
Al 0.500 0.500 0.250 |
Below is a description of a material. | The chemical formula is: Ca2ZnPb.
The XRD pattern shows main peaks at: 20.3°(0.32), 23.5°(0.35), 33.5°(1.0), 41.3°(0.12), 48.1°(0.17), 59.8°(0.38), 70.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110753 | 5.36 5.36 5.36
60 60 60
Ca 0.750 0.750 0.750
Ca 0.250 0.250 0.250
Zn 0.000 0.000 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiAg2Sb.
The XRD pattern shows main peaks at: 9.6°(1.0), 11.1°(0.35), 15.7°(0.16), 18.4°(0.24), 19.2°(0.22), 22.2°(0.08), 24.2°(0.12), 27.3°(0.09), 29.0°(0.16), 33.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-77336 | 10.67 11.16 11.16
60 61 61
Li 0.000 0.000 0.000
Ag 0.753 0.000 -0.000
Ag 0.247 -0.000 0.000
Sb 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: MgWF2.
The XRD pattern shows main peaks at: 15.2°(1.0), 29.9°(0.88), 30.7°(0.49), 37.2°(0.46), 41.3°(0.17), 44.2°(0.67), 46.8°(0.06), 48.9°(0.23), 52.3°(0.18), 59.8°(0.14), 62.1°(0.11), 63.5°(0.1), 64.1°(0.23), 68.3°(0.18), 68.7°(0.18), 72.5°(0.14), 79.1°(0.07), 80.8°(0.12).
Generate atomic str... | JVASP-179969 | 6.22 6.22 6.22
151 151 41
Mg 0.750 0.250 0.500
W 0.500 0.500 0.000
F 0.000 0.000 0.000
F 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: SrZnSn.
The XRD pattern shows main peaks at: 19.6°(0.15), 24.2°(0.09), 29.7°(1.0), 38.7°(0.51), 39.8°(0.18), 43.8°(0.11), 49.6°(0.22), 56.7°(0.34), 64.6°(0.21), 70.1°(0.09), 83.1°(0.06), 83.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35090 | 4.65 4.65 9.06
90 90 120
Sr 0.000 0.000 0.500
Sr 0.000 0.000 0.000
Zn 0.667 0.333 0.750
Zn 0.333 0.667 0.250
Sn 0.667 0.333 0.250
Sn 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: SmPOs2C.
The XRD pattern shows main peaks at: 27.3°(0.21), 29.8°(0.36), 33.3°(1.0), 34.6°(0.3), 35.0°(0.74), 35.7°(0.17), 41.3°(0.38), 42.1°(0.21), 45.4°(0.26), 46.5°(0.3), 49.1°(0.1), 55.9°(0.14), 56.2°(0.12), 59.3°(0.12), 61.9°(0.27), 64.0°(0.21), 70.9°(0.13), 74.9°(0.11), 75.6°(0.11), 87.1°(... | JVASP-99887 | 5.90 5.90 7.12
90 90 141
Sm 0.545 0.455 0.250
Sm 0.455 0.545 0.750
P 0.270 0.730 0.250
P 0.730 0.270 0.750
Os 0.833 0.167 0.053
Os 0.167 0.833 0.947
Os 0.167 0.833 0.553
Os 0.833 0.167 0.447
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: TaTiB4.
The XRD pattern shows main peaks at: 13.5°(0.83), 27.1°(0.4), 33.8°(0.8), 36.5°(0.54), 41.2°(0.07), 43.8°(1.0), 54.3°(0.17), 55.9°(0.09), 60.4°(0.22), 62.2°(0.12), 67.0°(0.21), 67.4°(0.2), 71.0°(0.09), 77.6°(0.19), 86.9°(0.16).
Generate atomic structure description with lattice lengths,... | JVASP-194455 | 3.06 3.06 6.58
90 90 119
Ta -0.000 0.000 -0.000
Ti -0.000 0.000 0.500
B 0.667 0.333 0.742
B 0.667 0.333 0.258
B 0.333 0.667 0.742
B 0.333 0.667 0.258 |
Below is a description of a material. | The chemical formula is: BaZnSe.
The XRD pattern shows main peaks at: 20.3°(0.5), 33.4°(1.0), 39.4°(0.28), 48.0°(0.17), 52.6°(0.12), 59.7°(0.36), 63.8°(0.08), 70.2°(0.11), 73.9°(0.09), 80.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-120874 | 5.36 5.36 5.36
60 60 60
Ba 0.250 0.250 0.250
Zn 0.500 0.500 0.500
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: DyY3.
The XRD pattern shows main peaks at: 21.2°(0.07), 28.6°(0.23), 31.8°(0.25), 32.8°(1.0), 43.3°(0.15), 50.6°(0.19), 57.3°(0.2), 61.0°(0.22), 61.6°(0.16), 79.9°(0.07), 88.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100597 | 7.22 7.22 5.63
90 90 120
Dy 0.333 0.667 0.750
Dy 0.667 0.333 0.250
Y 0.167 0.335 0.250
Y 0.665 0.833 0.250
Y 0.167 0.833 0.250
Y 0.833 0.665 0.750
Y 0.335 0.167 0.750
Y 0.833 0.167 0.750 |
Below is a description of a material. | The chemical formula is: Fe6O7F5.
The XRD pattern shows main peaks at: 26.5°(1.0), 28.7°(0.91), 36.7°(0.64), 39.1°(0.09), 39.8°(0.08), 41.1°(0.16), 42.6°(0.18), 53.5°(0.24), 53.9°(0.21), 54.6°(0.17), 56.0°(0.22), 56.4°(0.21), 59.4°(0.14), 64.2°(0.14), 69.2°(0.18), 70.2°(0.11), 71.8°(0.08).
Generate atomic structure des... | JVASP-144020 | 5.46 5.38 7.33
69 68 70
Fe 0.320 0.324 0.143
Fe 0.651 0.666 0.344
Fe 0.371 0.325 0.679
Fe 0.640 0.660 0.831
Fe 0.002 0.024 0.496
Fe -0.001 0.012 0.003
O 0.683 0.306 0.001
O 0.301 0.694 0.007
O 0.972 0.369 0.328
O 0.562 0.568 0.645
O 0.232 0.242 0.951
O 0.355 0.971 0.326
O 0.651 0.028 0.675
F 0.433 0.412 0.384
F 0.040 0... |
Below is a description of a material. | The chemical formula is: BaNi2P2O8.
The XRD pattern shows main peaks at: 11.4°(0.07), 21.6°(0.35), 22.6°(0.3), 23.0°(0.29), 28.8°(1.0), 34.6°(0.44), 37.3°(0.75), 43.5°(0.06), 44.3°(0.59), 47.0°(0.07), 47.8°(0.24), 48.4°(0.18), 51.7°(0.11), 61.5°(0.37), 62.1°(0.22), 65.5°(0.14), 67.2°(0.21), 79.5°(0.05).
Generate atomic... | JVASP-153958 | 8.22 8.22 8.22
34 34 34
Ba 0.000 0.000 0.000
Ni 0.831 0.831 0.831
Ni 0.169 0.169 0.169
P 0.426 0.426 0.426
P 0.574 0.574 0.574
O 0.360 0.360 0.360
O 0.640 0.640 0.640
O 0.438 0.143 0.761
O 0.143 0.761 0.438
O 0.761 0.438 0.143
O 0.562 0.857 0.239
O 0.857 0.239 0.562
O 0.239 0.562 0.857 |
Below is a description of a material. | The chemical formula is: Ba4ZrSb.
The XRD pattern shows main peaks at: 15.4°(0.12), 25.3°(0.19), 29.7°(1.0), 31.1°(0.45), 36.0°(0.08), 44.5°(0.09), 47.4°(0.34), 51.9°(0.3), 60.9°(0.13), 61.7°(0.2), 72.8°(0.2), 76.4°(0.05), 84.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64559 | 7.05 7.05 7.05
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Zr 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Pb3W.
The XRD pattern shows main peaks at: 32.8°(1.0), 38.1°(0.51), 55.0°(0.33), 65.5°(0.44), 68.8°(0.13), 81.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126442 | 4.73 4.73 4.73
90 90 90
Pb 0.000 0.000 0.500
Pb 0.500 0.500 0.500
Pb 0.500 0.000 0.000
W 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: PdF3.
The XRD pattern shows main peaks at: 23.6°(1.0), 31.6°(0.42), 35.7°(0.19), 43.3°(0.15), 48.4°(0.17), 51.7°(0.35), 53.4°(0.08), 57.3°(0.17), 61.6°(0.13), 64.1°(0.12), 65.9°(0.06), 77.3°(0.07), 80.5°(0.07), 86.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-151995 | 5.03 5.03 7.46
89 90 119
Pd -0.000 -0.000 -0.000
Pd 0.333 0.667 0.657
Pd 0.667 0.333 0.343
F 0.657 0.657 0.500
F 0.343 0.000 0.500
F 0.000 0.343 0.500
F 0.961 0.660 0.184
F 0.339 0.300 0.184
F 0.700 0.039 0.184
F 0.660 0.961 0.816
F 0.300 0.339 0.816
F 0.039 0.700 0.816 |
Below is a description of a material. | The chemical formula is: Al2O3.
The XRD pattern shows main peaks at: 30.7°(0.53), 34.5°(0.19), 35.7°(1.0), 40.1°(0.09), 43.1°(0.31), 46.8°(0.11), 54.7°(0.49), 61.1°(0.63), 64.0°(0.31), 70.0°(0.25), 72.8°(0.12), 86.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50170 | 3.03 6.08 3.03
104 60 104
Al 0.193 0.579 0.193
Al 0.693 0.080 0.693
O 0.028 0.084 0.028
O 0.582 0.746 0.582
O 0.806 0.419 0.806 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.