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: Y4SiS3.
The XRD pattern shows main peaks at: 27.5°(0.45), 31.9°(1.0), 45.7°(0.67), 54.2°(0.17), 56.9°(0.18), 75.9°(0.15), 84.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166912 | 7.93 10.49 6.88
29 54 40
Y 0.250 0.998 0.504
Y 0.755 0.998 0.495
Y 0.502 0.498 0.500
Y 0.002 0.498 0.500
Si 0.002 0.998 1.000
S 0.502 0.998 1.000
S 0.252 0.498 -0.000
S 0.752 0.498 1.000 |
Below is a description of a material. | The chemical formula is: FeCoO4.
The XRD pattern shows main peaks at: 27.3°(0.6), 33.3°(1.0), 37.8°(0.14), 38.9°(0.28), 43.9°(0.07), 44.8°(0.14), 47.3°(0.2), 56.6°(0.15), 59.1°(0.18), 59.9°(0.38), 65.5°(0.11), 69.0°(0.16), 70.1°(0.13), 71.1°(0.07), 73.6°(0.09).
Generate atomic structure description with lattice lengths... | JVASP-47519 | 4.14 5.30 4.75
90 89 90
Fe -0.000 0.147 0.250
Fe -0.000 0.853 0.750
Co 0.500 0.643 0.250
Co 0.500 0.357 0.750
O 0.240 0.887 0.078
O 0.258 0.387 0.081
O 0.742 0.387 0.419
O 0.760 0.887 0.422
O 0.240 0.113 0.578
O 0.258 0.613 0.581
O 0.742 0.613 0.919
O 0.760 0.113 0.922 |
Below is a description of a material. | The chemical formula is: OsPtRh.
The XRD pattern shows main peaks at: 15.0°(0.07), 33.6°(0.05), 40.1°(1.0), 46.9°(0.3), 68.6°(0.1), 82.5°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188774 | 2.74 2.74 11.81
90 90 90
Os 0.500 0.000 0.081
Os 0.000 0.500 0.919
Pt -0.000 0.500 0.589
Pt 0.500 -0.000 0.411
Rh -0.000 0.500 0.241
Rh 0.500 -0.000 0.759 |
Below is a description of a material. | The chemical formula is: Sr2Ge2O5.
The XRD pattern shows main peaks at: 31.4°(0.45), 33.1°(1.0), 40.2°(0.06), 45.0°(0.34), 49.9°(0.12), 57.0°(0.42), 60.2°(0.15), 65.6°(0.1), 69.5°(0.17), 74.5°(0.08), 75.5°(0.08), 86.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-108889 | 4.03 4.03 7.31
90 90 90
Sr 0.000 0.000 0.000
Sr 0.000 0.000 0.500
Ge 0.500 0.500 0.242
Ge 0.500 0.500 0.758
O 0.500 0.000 0.232
O 0.500 0.000 0.768
O 0.000 0.500 0.232
O 0.000 0.500 0.768
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: YSiPd2.
The XRD pattern shows main peaks at: 20.1°(0.14), 27.4°(0.17), 31.9°(0.56), 32.7°(0.75), 34.7°(0.88), 35.4°(0.92), 37.1°(0.81), 39.1°(0.59), 40.2°(1.0), 42.1°(0.36), 43.5°(0.6), 44.0°(0.67), 46.1°(0.21), 52.4°(0.36), 62.3°(0.25), 64.6°(0.62), 71.7°(0.16), 72.6°(0.17), 77.7°(0.2), 78.6°(... | JVASP-154604 | 5.53 6.98 7.36
90 90 90
Y 0.141 0.750 0.029
Y 0.641 0.250 0.471
Y 0.859 0.250 0.971
Y 0.359 0.750 0.529
Si 0.858 0.750 0.379
Si 0.358 0.250 0.121
Si 0.142 0.250 0.621
Si 0.642 0.750 0.879
Pd 0.594 0.949 0.179
Pd 0.094 0.051 0.321
Pd 0.406 0.449 0.821
Pd 0.906 0.551 0.679
Pd 0.406 0.051 0.821
Pd 0.906 0.949 0.679
Pd 0.5... |
Below is a description of a material. | The chemical formula is: K2RbSbF6.
The XRD pattern shows main peaks at: 16.0°(0.09), 18.5°(0.5), 26.3°(1.0), 37.6°(0.5), 42.2°(0.14), 46.5°(0.4), 54.2°(0.31), 67.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108975 | 6.77 6.77 6.77
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Sb 0.000 0.000 0.000
F 0.771 0.229 0.229
F 0.229 0.229 0.771
F 0.229 0.771 0.771
F 0.229 0.771 0.229
F 0.771 0.229 0.771
F 0.771 0.771 0.229 |
Below is a description of a material. | The chemical formula is: K2LiTaF6.
The XRD pattern shows main peaks at: 18.1°(0.93), 19.3°(0.92), 21.5°(0.46), 29.1°(0.28), 30.8°(1.0), 32.1°(0.21), 35.2°(0.35), 36.1°(0.19), 37.1°(0.35), 43.9°(0.48), 44.3°(0.23), 45.8°(0.12), 49.0°(0.09), 52.7°(0.23), 53.9°(0.1), 60.4°(0.09), 64.1°(0.27), 67.0°(0.06).
Generate atomic ... | JVASP-111230 | 5.82 5.82 5.82
122 116 90
K 0.247 0.747 0.500
K 0.753 0.253 0.500
Li 0.000 0.000 0.000
Ta 0.500 0.500 0.000
F 0.767 0.735 0.502
F 0.233 0.735 0.967
F 0.233 0.265 0.498
F 0.752 0.752 -0.000
F 0.248 0.248 0.000
F 0.767 0.265 0.033 |
Below is a description of a material. | The chemical formula is: Eu2I2O.
The XRD pattern shows main peaks at: 24.0°(0.12), 24.7°(0.08), 28.9°(0.5), 29.4°(1.0), 30.5°(0.56), 35.0°(0.27), 36.0°(0.61), 37.9°(0.07), 39.2°(0.1), 42.6°(0.38), 46.9°(0.14), 49.2°(0.07), 53.6°(0.2), 57.9°(0.19), 59.0°(0.09), 63.6°(0.22), 71.3°(0.08).
Generate atomic structure descrip... | JVASP-86521 | 5.86 7.41 7.77
118 112 90
Eu 0.899 0.568 0.797
Eu 0.601 0.771 0.203
Eu 0.399 0.229 0.797
Eu 0.101 0.432 0.203
I 0.140 0.002 0.281
I 0.640 0.278 0.281
I 0.360 0.722 0.719
I 0.860 0.998 0.719
O 0.750 0.500 0.000
O 0.250 0.500 0.000 |
Below is a description of a material. | The chemical formula is: RbIn4.
The XRD pattern shows main peaks at: 13.9°(0.14), 18.9°(0.17), 27.5°(0.44), 28.7°(1.0), 35.6°(0.7), 37.9°(0.51), 39.7°(0.28), 51.2°(0.24), 54.4°(0.06), 58.1°(0.07), 59.8°(0.11), 70.0°(0.16), 75.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-18108 | 5.05 5.05 7.28
110 110 89
Rb 0.000 0.000 0.000
In 0.385 0.385 0.769
In 0.615 0.615 0.231
In 0.250 0.750 0.500
In 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: SrCa3.
The XRD pattern shows main peaks at: 17.4°(0.09), 28.6°(1.0), 40.9°(0.18), 50.7°(0.36), 59.2°(0.11), 67.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99492 | 6.24 6.24 6.24
60 60 60
Sr 0.000 0.000 0.000
Ca 0.250 0.250 0.250
Ca 0.750 0.750 0.750
Ca 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ZrCr2B2.
The XRD pattern shows main peaks at: 28.0°(0.45), 37.3°(0.3), 38.7°(0.29), 42.3°(1.0), 54.4°(0.24), 54.8°(0.13), 62.3°(0.1), 67.8°(0.19), 68.7°(0.09), 70.6°(0.15), 80.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155601 | 5.38 5.38 5.38
143 143 52
Zr 0.000 0.000 0.000
Cr 0.750 0.250 0.500
Cr 0.250 0.750 0.500
B 0.406 0.406 -0.000
B 0.594 0.594 0.000 |
Below is a description of a material. | The chemical formula is: ScGaFe.
The XRD pattern shows main peaks at: 24.9°(0.07), 27.7°(0.25), 37.6°(1.0), 43.8°(0.84), 52.6°(0.24), 57.2°(0.12), 59.1°(0.23), 74.7°(0.29), 76.4°(0.21), 80.5°(0.12), 87.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183831 | 4.13 4.13 3.22
90 90 120
Sc -0.000 -0.000 -0.000
Ga 0.667 0.333 0.500
Fe 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: LaFeGe3.
The XRD pattern shows main peaks at: 22.2°(0.06), 28.9°(0.12), 34.1°(1.0), 35.8°(0.18), 41.3°(0.55), 46.6°(0.1), 50.1°(0.11), 54.3°(0.18), 55.8°(0.21), 59.8°(0.19), 63.3°(0.15), 66.8°(0.1), 70.6°(0.26), 71.7°(0.1), 89.6°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-156516 | 4.38 4.38 5.89
111 111 89
La -0.002 -0.002 -0.004
Fe 0.666 0.666 0.331
Ge 0.754 0.254 0.508
Ge 0.254 0.754 0.508
Ge 0.439 0.439 0.877 |
Below is a description of a material. | The chemical formula is: H6C11S2O.
The XRD pattern shows main peaks at: 8.9°(0.16), 15.9°(1.0), 17.7°(0.13), 18.8°(0.14), 23.2°(0.82), 24.2°(0.8), 24.9°(0.08), 26.1°(0.21), 26.8°(0.29), 28.1°(0.23), 31.4°(0.11), 31.9°(0.29), 32.6°(0.08), 34.2°(0.12), 34.9°(0.1), 36.4°(0.07), 38.2°(0.14), 40.8°(0.1), 51.0°(0.07), 54.0°(... | JVASP-103773 | 4.12 5.87 10.03
91 98 107
H 0.247 0.022 0.431
H 0.678 0.364 0.826
H 0.427 0.326 0.568
H 0.535 0.213 0.228
H 0.881 0.257 0.455
H 0.910 0.977 0.201
C 0.898 0.819 0.258
C 0.088 0.844 0.388
C 0.483 0.546 0.063
C 0.691 0.591 0.199
C 0.090 0.644 0.462
C 0.511 0.677 0.843
C 0.888 0.416 0.400
C 0.284 0.647 0.596
C 0.554 0.485 ... |
Below is a description of a material. | The chemical formula is: USb2Pd.
The XRD pattern shows main peaks at: 22.3°(0.15), 34.4°(1.0), 37.4°(0.14), 41.2°(0.38), 51.9°(0.1), 54.9°(0.08), 56.9°(0.16), 59.7°(0.13), 68.3°(0.09), 70.8°(0.26), 72.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15336 | 4.38 4.38 9.61
90 90 90
U 0.500 0.000 0.746
U 0.000 0.500 0.254
Sb 0.500 0.000 0.321
Sb 0.000 0.500 0.679
Sb 0.500 0.500 0.000
Sb 0.000 0.000 0.000
Pd 0.500 0.500 0.500
Pd 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: MoOs3.
The XRD pattern shows main peaks at: 37.4°(0.24), 40.9°(0.27), 42.8°(1.0), 56.6°(0.16), 67.5°(0.13), 75.8°(0.2), 82.0°(0.16), 83.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188511 | 2.78 4.41 4.80
90 90 90
Mo 0.000 0.000 0.001
Os 0.000 0.500 0.336
Os 0.500 0.000 0.496
Os 0.500 0.500 0.833 |
Below is a description of a material. | The chemical formula is: Al2O.
The XRD pattern shows main peaks at: 14.9°(0.55), 30.0°(0.31), 31.7°(1.0), 33.3°(0.24), 35.2°(0.11), 44.2°(0.22), 45.4°(0.67), 46.6°(0.18), 56.5°(0.62), 62.4°(0.11), 66.3°(0.09), 69.9°(0.08), 71.7°(0.15), 72.6°(0.05), 74.4°(0.06), 76.2°(0.05), 78.8°(0.12), 81.4°(0.08), 84.0°(0.2), 86.5°(0... | JVASP-137979 | 2.69 2.82 5.96
90 90 90
Al -0.033 0.000 0.757
Al -0.033 0.000 0.243
O 0.467 0.000 0.000 |
Below is a description of a material. | The chemical formula is: GaRu.
The XRD pattern shows main peaks at: 42.2°(1.0), 61.2°(0.16), 77.1°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18196 | 3.03 3.03 3.03
90 90 90
Ga 0.000 0.000 0.000
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LuSi2Ru2.
The XRD pattern shows main peaks at: 23.3°(0.32), 35.9°(1.0), 38.2°(0.13), 43.4°(0.33), 53.3°(0.08), 57.4°(0.14), 59.1°(0.14), 63.0°(0.11), 67.5°(0.13), 74.7°(0.2), 76.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16246 | 4.17 4.17 5.56
112 112 90
Lu 0.000 0.000 0.000
Si 0.630 0.630 0.259
Si 0.370 0.370 0.741
Ru 0.750 0.250 0.500
Ru 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: SrNi2Rh3.
The XRD pattern shows main peaks at: 19.3°(0.23), 22.1°(0.07), 29.5°(0.37), 33.7°(0.1), 39.1°(0.58), 40.7°(1.0), 45.4°(0.61), 61.3°(0.32), 65.1°(0.23), 70.9°(0.25), 80.3°(0.12), 83.6°(0.09), 88.2°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-190368 | 4.01 5.32 5.32
120 90 90
Sr 0.000 0.000 0.000
Rh 0.500 0.500 0.500
Rh 0.500 0.500 0.000
Rh 0.500 0.000 0.500
Ni 0.000 0.667 0.333
Ni 0.000 0.333 0.667 |
Below is a description of a material. | The chemical formula is: Na2CoSiO4.
The XRD pattern shows main peaks at: 14.6°(0.57), 22.3°(0.49), 28.5°(0.1), 29.4°(0.26), 32.1°(0.9), 32.8°(0.08), 33.9°(1.0), 36.4°(0.69), 44.9°(0.12), 45.4°(0.13), 47.4°(0.28), 47.8°(0.09), 53.9°(0.45), 58.9°(0.2), 60.7°(0.23), 62.3°(0.3), 65.2°(0.34), 69.8°(0.25), 88.2°(0.12), 89.7°... | JVASP-168814 | 5.30 6.07 6.27
90 90 90
Na 0.497 0.832 0.748
Na -0.003 0.168 0.752
Na -0.003 0.168 0.248
Na 0.497 0.832 0.252
Co 0.503 0.351 0.000
Co 0.003 0.649 0.500
Si 0.008 0.656 0.000
Si 0.508 0.344 0.500
O 0.870 0.413 0.000
O 0.370 0.587 0.500
O 0.931 0.799 0.782
O 0.431 0.201 0.718
O 0.431 0.201 0.282
O 0.931 0.799 0.218
O 0.31... |
Below is a description of a material. | The chemical formula is: LiMnF3.
The XRD pattern shows main peaks at: 22.8°(1.0), 31.4°(0.58), 33.6°(0.13), 38.6°(0.44), 41.0°(0.17), 46.6°(0.19), 51.0°(0.42), 54.0°(0.16), 54.5°(0.1), 58.7°(0.19), 60.1°(0.28), 65.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47902 | 5.34 5.72 5.34
117 60 117
Li 0.250 0.750 0.250
Li 0.750 0.250 0.750
Mn 0.000 0.000 0.000
Mn 0.500 0.500 0.500
F 0.093 0.250 0.407
F 0.593 0.750 0.250
F 0.250 0.750 0.907
F 0.750 0.250 0.093
F 0.407 0.250 0.750
F 0.907 0.750 0.593 |
Below is a description of a material. | The chemical formula is: Ba4TcMo.
The XRD pattern shows main peaks at: 15.9°(0.15), 26.1°(0.19), 30.7°(1.0), 32.1°(0.5), 37.3°(0.1), 46.1°(0.08), 49.1°(0.35), 53.7°(0.31), 63.2°(0.13), 64.0°(0.22), 75.7°(0.23), 79.5°(0.05), 87.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-63900 | 6.82 6.82 6.82
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
Tc 0.000 0.000 0.000
Mo 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaCaBr.
The XRD pattern shows main peaks at: 16.9°(0.26), 23.9°(0.46), 29.4°(1.0), 38.2°(0.82), 48.8°(0.06), 52.2°(0.16), 58.1°(0.43), 61.0°(0.1), 66.5°(0.16), 74.2°(0.1), 81.8°(0.09), 84.2°(0.09), 89.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-119933 | 6.07 6.07 3.73
90 90 120
Ba 0.000 0.000 0.000
Ca 0.667 0.333 0.000
Br 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: LaCd2Pd.
The XRD pattern shows main peaks at: 30.7°(1.0), 33.5°(0.21), 35.2°(0.69), 36.1°(0.27), 36.8°(0.25), 38.9°(0.29), 39.8°(0.24), 41.2°(0.18), 41.9°(0.32), 42.3°(0.16), 46.6°(0.1), 56.4°(0.13), 56.9°(0.17), 58.4°(0.09), 59.7°(0.11), 60.2°(0.12), 61.0°(0.1), 64.8°(0.16), 67.9°(0.15), 74.4°... | JVASP-149939 | 5.54 5.54 8.54
90 90 134
La 0.066 0.934 0.750
La 0.934 0.066 0.250
Cd 0.356 0.644 0.952
Cd 0.644 0.356 0.452
Cd 0.356 0.644 0.548
Cd 0.644 0.356 0.048
Pd 0.779 0.221 0.750
Pd 0.221 0.779 0.250 |
Below is a description of a material. | The chemical formula is: Hf3Au.
The XRD pattern shows main peaks at: 36.0°(1.0), 41.8°(0.5), 60.6°(0.33), 72.5°(0.41), 76.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38616 | 4.32 4.32 4.32
90 90 90
Hf 0.500 0.500 0.000
Hf 0.000 0.500 0.500
Hf 0.500 0.000 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sr2FeMoO6.
The XRD pattern shows main peaks at: 32.7°(1.0), 40.3°(0.06), 46.9°(0.35), 58.3°(0.41), 68.4°(0.22), 77.9°(0.18), 87.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166481 | 5.48 5.48 5.48
119 119 90
Sr 0.750 0.250 0.500
Sr 0.250 0.750 0.500
Fe 0.000 -0.000 -0.000
Mo 0.500 0.500 -0.000
O 0.249 0.249 0.499
O 0.751 0.751 0.501
O 0.751 0.249 -0.000
O 0.249 0.751 0.000
O 0.249 0.249 -0.000
O 0.751 0.751 0.000 |
Below is a description of a material. | The chemical formula is: CoF3.
The XRD pattern shows main peaks at: 24.1°(1.0), 33.6°(0.15), 35.2°(0.1), 49.4°(0.23), 54.6°(0.23), 56.8°(0.14), 63.1°(0.05), 70.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140231 | 5.10 5.10 6.70
89 89 60
Co 0.333 0.333 0.334
Co -0.000 0.000 -0.000
Co 0.667 0.667 0.666
F 0.907 0.766 0.830
F 0.000 0.413 0.500
F 0.326 0.908 0.830
F 0.766 0.326 0.830
F 0.234 0.093 0.170
F 0.413 0.587 0.500
F 0.587 -0.000 0.500
F 0.092 0.674 0.170
F 0.674 0.234 0.170 |
Below is a description of a material. | The chemical formula is: NaNiF3.
The XRD pattern shows main peaks at: 22.5°(0.92), 32.0°(1.0), 45.8°(0.75), 51.6°(0.36), 57.0°(0.38), 66.8°(0.4), 71.5°(0.15), 76.0°(0.16), 84.8°(0.12), 89.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-138857 | 3.96 3.96 3.96
90 90 90
Na 0.500 0.500 0.500
Ni 0.000 0.000 0.000
F 0.000 0.500 0.000
F 0.000 0.000 0.500
F 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrCu2O3.
The XRD pattern shows main peaks at: 25.4°(0.25), 29.8°(0.73), 32.3°(0.77), 35.0°(1.0), 40.4°(0.33), 45.6°(0.33), 52.2°(0.2), 52.6°(0.26), 55.4°(0.23), 62.6°(0.31), 71.8°(0.15), 75.9°(0.07), 77.4°(0.09), 87.3°(0.07), 89.7°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-85907 | 3.51 3.98 11.59
90 90 90
Sr 0.499 0.750 0.750
Sr 0.501 0.250 0.250
Cu 0.000 0.750 0.085
Cu -0.000 0.250 0.915
Cu 0.000 0.750 0.415
Cu -0.000 0.250 0.585
O 0.999 0.250 0.750
O 0.001 0.750 0.250
O 1.000 0.750 0.580
O 1.000 0.750 0.920
O 0.000 0.250 0.080
O 0.000 0.250 0.420 |
Below is a description of a material. | The chemical formula is: NaDySe2.
The XRD pattern shows main peaks at: 12.8°(0.5), 25.3°(0.22), 30.4°(1.0), 33.1°(0.08), 39.5°(0.12), 43.1°(0.35), 43.9°(0.34), 46.0°(0.12), 53.0°(0.06), 54.4°(0.18), 55.1°(0.06), 63.3°(0.11), 71.2°(0.15), 72.4°(0.16).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-37170 | 4.12 4.12 7.31
73 73 60
Na 0.500 0.500 0.500
Dy 0.000 0.000 0.000
Se 0.744 0.744 0.768
Se 0.256 0.256 0.232 |
Below is a description of a material. | The chemical formula is: TmCdPd2.
The XRD pattern shows main peaks at: 38.0°(1.0), 54.8°(0.18), 68.6°(0.36), 81.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39898 | 4.74 4.74 4.74
60 60 60
Tm 0.750 0.750 0.750
Cd 0.250 0.250 0.250
Pd 0.000 0.000 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NbZn3.
The XRD pattern shows main peaks at: 39.6°(1.0), 46.0°(0.5), 67.1°(0.31), 80.8°(0.36), 85.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19913 | 3.94 3.94 3.94
90 90 90
Nb 0.000 0.000 0.000
Zn 0.500 0.000 0.500
Zn 0.000 0.500 0.500
Zn 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: AcTiO3.
The XRD pattern shows main peaks at: 22.2°(0.45), 31.6°(1.0), 38.9°(0.31), 45.2°(0.28), 50.9°(0.22), 56.2°(0.42), 65.9°(0.19), 70.5°(0.12), 74.9°(0.18), 79.3°(0.11), 83.6°(0.06), 87.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39851 | 4.01 4.01 4.01
90 90 90
Ac 0.000 0.000 0.000
Ti 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sr2PCl.
The XRD pattern shows main peaks at: 24.8°(0.31), 25.3°(0.08), 28.9°(1.0), 41.0°(0.39), 41.6°(0.33), 48.7°(0.08), 50.9°(0.2), 59.8°(0.11), 67.3°(0.18), 68.2°(0.11), 74.6°(0.07), 75.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118125 | 7.49 7.49 7.49
34 34 34
Sr 0.760 0.760 0.760
Sr 0.240 0.240 0.240
P 0.500 0.500 0.500
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Pr3Lu.
The XRD pattern shows main peaks at: 28.2°(0.23), 30.5°(0.26), 32.1°(1.0), 42.0°(0.16), 49.9°(0.19), 55.3°(0.2), 59.6°(0.23), 60.6°(0.15), 77.6°(0.08), 84.8°(0.09), 89.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178034 | 7.32 7.32 5.86
90 90 120
Pr 0.169 0.337 0.250
Pr 0.663 0.831 0.250
Pr 0.169 0.831 0.250
Pr 0.831 0.663 0.750
Pr 0.337 0.169 0.750
Pr 0.831 0.169 0.750
Lu 0.333 0.667 0.750
Lu 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ba2Cd3Bi4.
The XRD pattern shows main peaks at: 22.2°(0.15), 27.3°(0.13), 28.8°(0.43), 29.8°(0.57), 30.3°(0.44), 31.7°(1.0), 32.5°(0.11), 36.0°(0.13), 38.3°(0.1), 39.9°(0.11), 41.1°(0.18), 42.1°(0.09), 42.6°(0.1), 43.7°(0.19), 47.4°(0.17), 49.7°(0.13), 51.8°(0.15), 55.0°(0.08), 56.4°(0.19), 61.... | JVASP-159459 | 9.51 9.51 9.40
90 90 136
Ba 0.117 0.883 0.577
Ba 0.383 0.617 0.077
Ba 0.617 0.383 0.923
Ba 0.883 0.117 0.423
Cd 0.970 0.530 0.250
Cd 0.530 0.970 0.750
Cd 0.500 0.500 0.500
Cd 0.000 0.000 0.000
Cd 0.030 0.470 0.750
Cd 0.470 0.030 0.250
Bi 0.314 0.686 0.446
Bi 0.686 0.314 0.554
Bi 0.814 0.186 0.054
Bi 0.200 0.300 0.750
B... |
Below is a description of a material. | The chemical formula is: AgBO4.
The XRD pattern shows main peaks at: 23.9°(0.25), 25.4°(1.0), 34.1°(0.17), 38.1°(0.14), 43.0°(0.54), 45.5°(0.16), 49.0°(0.09), 52.1°(0.08), 55.3°(0.16), 56.0°(0.11), 61.6°(0.07), 63.8°(0.07), 67.2°(0.12), 69.1°(0.15), 72.3°(0.1), 77.6°(0.08).
Generate atomic structure description with la... | JVASP-134045 | 4.40 4.40 4.40
106 106 115
Ag 0.000 0.000 0.000
B 0.250 0.750 0.500
O 0.599 0.095 0.804
O 0.205 0.401 0.496
O 0.291 0.795 0.196
O -0.095 0.709 0.504 |
Below is a description of a material. | The chemical formula is: BaRhO2.
The XRD pattern shows main peaks at: 30.6°(1.0), 32.8°(0.28), 36.7°(0.52), 50.1°(0.33), 52.9°(0.16), 57.2°(0.21), 62.3°(0.28), 63.6°(0.16), 78.0°(0.05), 80.7°(0.07), 81.7°(0.14), 86.1°(0.06), 87.3°(0.07), 89.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-179149 | 3.46 3.46 5.45
90 90 90
Ba 0.500 0.500 0.544
Rh 0.000 -0.000 0.034
O 0.000 0.000 0.403
O 0.500 0.500 0.029 |
Below is a description of a material. | The chemical formula is: KCoO2.
The XRD pattern shows main peaks at: 20.1°(0.26), 30.8°(0.44), 34.2°(1.0), 44.1°(0.22), 57.0°(0.37), 63.3°(0.17), 64.2°(0.06), 72.0°(0.09), 72.9°(0.1), 74.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7863 | 5.34 5.34 5.34
100 114 114
K 0.500 0.250 0.750
K 1.000 0.500 0.500
Co 0.500 0.750 0.250
Co 0.000 0.000 0.000
O 0.123 0.375 -0.002
O 0.377 0.002 0.125
O 0.623 0.748 0.625
O 0.877 0.875 0.252 |
Below is a description of a material. | The chemical formula is: BeVPd4.
The XRD pattern shows main peaks at: 21.3°(0.93), 41.5°(1.0), 43.4°(0.83), 50.6°(0.29), 55.5°(0.21), 67.4°(0.31), 74.3°(0.3), 78.4°(0.14), 88.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64942 | 5.11 5.11 5.11
60 60 60
Be 0.000 0.000 0.000
V 0.750 0.750 0.750
Pd 0.375 0.375 0.375
Pd 0.375 0.875 0.375
Pd 0.375 0.375 0.875
Pd 0.875 0.375 0.375 |
Below is a description of a material. | The chemical formula is: Dy2TlZn.
The XRD pattern shows main peaks at: 21.0°(0.11), 34.6°(1.0), 49.7°(0.19), 61.9°(0.37), 72.9°(0.12), 83.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100171 | 5.19 5.19 5.19
60 60 60
Dy 0.750 0.750 0.750
Dy 0.250 0.250 0.250
Tl 0.500 0.500 0.500
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScInRh2.
The XRD pattern shows main peaks at: 24.0°(0.09), 39.6°(1.0), 57.3°(0.17), 71.9°(0.34), 85.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40558 | 4.55 4.55 4.55
60 60 60
Sc 0.750 0.750 0.750
In 0.250 0.250 0.250
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: TbK2RbV2O8.
The XRD pattern shows main peaks at: 11.6°(0.19), 17.1°(0.36), 20.7°(0.22), 29.1°(1.0), 29.9°(0.94), 38.3°(0.1), 39.5°(0.07), 42.2°(0.51), 46.4°(0.08), 50.3°(0.06), 51.0°(0.08), 52.6°(0.36), 53.1°(0.17), 57.3°(0.21), 60.3°(0.08), 62.2°(0.16), 68.7°(0.06), 70.1°(0.16), 74.1°(0.09), 8... | JVASP-152844 | 5.97 5.97 7.63
89 90 120
Tb 0.000 0.000 0.000
K 0.667 0.333 0.184
K 0.333 0.667 0.816
Rb 0.000 0.000 0.500
V 0.667 0.333 0.741
V 0.333 0.667 0.259
O 0.667 0.333 0.521
O 0.333 0.667 0.479
O 0.825 0.650 0.823
O 0.350 0.175 0.823
O 0.825 0.175 0.823
O 0.175 0.350 0.177
O 0.175 0.825 0.177
O 0.650 0.825 0.177 |
Below is a description of a material. | The chemical formula is: TlAuO2.
The XRD pattern shows main peaks at: 28.3°(0.44), 29.3°(0.06), 30.2°(0.56), 32.7°(1.0), 36.4°(0.19), 41.2°(0.08), 46.8°(0.15), 52.0°(0.32), 60.3°(0.32), 61.3°(0.07), 62.8°(0.17), 84.5°(0.06), 85.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-36794 | 3.52 3.52 12.62
90 90 119
Tl 0.000 0.000 0.000
Tl 0.000 0.000 0.500
Au 0.667 0.333 0.750
Au 0.333 0.667 0.250
O 0.667 0.333 0.590
O 0.333 0.667 0.090
O 0.667 0.333 0.910
O 0.333 0.667 0.410 |
Below is a description of a material. | The chemical formula is: AcHoZn2.
The XRD pattern shows main peaks at: 23.8°(0.27), 33.9°(1.0), 41.9°(0.09), 48.8°(0.19), 55.0°(0.12), 60.7°(0.38), 71.4°(0.12), 76.5°(0.06), 81.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156885 | 5.28 5.28 5.28
60 60 60
Ac 0.250 0.250 0.250
Ho 0.750 0.750 0.750
Zn 0.000 0.000 0.000
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KN3.
The XRD pattern shows main peaks at: 16.5°(0.9), 18.3°(0.37), 26.0°(1.0), 31.0°(0.51), 33.3°(0.29), 37.2°(0.29), 40.9°(0.17), 41.7°(0.15), 42.8°(0.45), 50.8°(0.21), 53.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51438 | 7.23 7.23 7.23
83 123 123
K -0.000 0.500 0.500
K 0.000 0.000 0.000
N 0.500 0.942 0.558
N 0.500 0.058 0.442
N 0.384 0.442 0.942
N -0.000 0.750 0.750
N -0.000 0.250 0.250
N 0.616 0.558 0.058 |
Below is a description of a material. | The chemical formula is: AcPrEr2.
The XRD pattern shows main peaks at: 30.8°(1.0), 44.1°(0.19), 54.7°(0.37), 64.1°(0.12), 72.8°(0.17), 89.2°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161313 | 5.81 5.81 5.81
60 60 60
Ac 0.250 0.250 0.250
Pr 0.750 0.750 0.750
Er 0.500 0.500 0.500
Er 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NpGaRh2.
The XRD pattern shows main peaks at: 23.8°(0.22), 39.4°(1.0), 46.5°(0.11), 56.9°(0.17), 62.6°(0.05), 71.4°(0.34), 84.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41007 | 4.58 4.58 4.58
60 60 60
Np 0.750 0.750 0.750
Ga 0.250 0.250 0.250
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: SmCrGe3.
The XRD pattern shows main peaks at: 29.1°(0.21), 31.3°(0.32), 33.8°(0.12), 35.7°(0.22), 37.4°(1.0), 46.7°(0.32), 48.1°(0.15), 54.3°(0.07), 59.7°(0.25), 60.4°(0.17), 65.3°(0.06), 69.6°(0.12), 72.2°(0.07), 73.2°(0.1), 87.0°(0.09).
Generate atomic structure description with lattice lengt... | JVASP-173062 | 6.13 6.13 5.72
90 90 120
Sm 0.667 0.333 0.250
Sm 0.333 0.667 0.750
Cr 0.000 0.000 0.500
Cr 0.000 0.000 0.000
Ge 0.192 0.384 0.250
Ge 0.808 0.192 0.750
Ge 0.384 0.192 0.750
Ge 0.616 0.808 0.250
Ge 0.192 0.808 0.250
Ge 0.808 0.616 0.750 |
Below is a description of a material. | The chemical formula is: LaFeO.
The XRD pattern shows main peaks at: 17.5°(0.22), 26.0°(0.29), 31.5°(1.0), 35.4°(0.19), 44.4°(0.14), 45.8°(0.27), 49.4°(0.09), 56.6°(0.18), 59.2°(0.24), 61.1°(0.14), 75.7°(0.15), 79.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183841 | 3.96 3.96 5.07
90 90 120
La 0.333 0.667 0.500
Fe 0.000 0.000 0.000
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Rh.
The XRD pattern shows main peaks at: 38.2°(0.25), 41.1°(0.3), 43.6°(1.0), 57.3°(0.16), 69.0°(0.17), 76.6°(0.2), 83.5°(0.21), 85.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193310 | 2.72 2.72 4.39
90 90 119
Rh 0.667 0.333 0.750
Rh 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Mn2SiNi2Ge.
The XRD pattern shows main peaks at: 12.7°(0.06), 19.7°(0.11), 39.0°(0.72), 39.5°(0.4), 41.6°(1.0), 46.4°(0.34), 48.0°(0.18), 49.1°(0.29), 49.8°(0.1), 50.8°(0.38), 53.4°(0.21), 54.7°(0.13), 56.4°(0.06), 67.7°(0.11), 69.0°(0.07), 72.4°(0.11), 76.7°(0.13), 77.7°(0.13), 88.1°(0.13), 89... | JVASP-144666 | 3.60 5.91 6.99
90 90 90
Mn 0.500 0.463 0.080
Mn 0.500 0.963 0.920
Mn 0.000 0.530 0.427
Mn 0.000 0.030 0.573
Si 0.500 0.744 0.621
Si 0.500 0.244 0.379
Ni 0.500 0.362 0.683
Ni 0.500 0.862 0.317
Ni 0.000 0.647 0.801
Ni 0.000 0.147 0.199
Ge 0.000 0.254 0.879
Ge 0.000 0.754 0.121 |
Below is a description of a material. | The chemical formula is: BaSr2Mg.
The XRD pattern shows main peaks at: 8.3°(0.08), 22.9°(0.53), 25.0°(0.25), 27.1°(1.0), 30.3°(0.52), 33.6°(0.06), 39.7°(0.31), 43.4°(0.19), 45.9°(0.1), 47.9°(0.19), 49.6°(0.13), 50.8°(0.13), 51.9°(0.32), 56.0°(0.05), 63.1°(0.06), 66.6°(0.15), 69.9°(0.07), 71.6°(0.08), 77.1°(0.08), 86.0°... | JVASP-65650 | 4.17 4.17 10.68
90 90 90
Ba 0.500 0.500 0.000
Sr 0.000 0.000 0.694
Sr 0.000 0.000 0.306
Mg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sr4Bi3.
The XRD pattern shows main peaks at: 21.5°(0.4), 27.8°(1.0), 33.0°(0.61), 39.7°(0.3), 41.8°(0.16), 45.6°(0.09), 55.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30935 | 8.79 8.79 8.79
109 109 109
Sr 0.646 0.646 0.646
Sr 0.354 0.500 -0.000
Sr 0.500 -0.000 0.354
Sr 0.000 0.354 0.500
Sr 0.500 -0.000 0.854
Sr 0.000 0.854 0.500
Sr 0.146 0.146 0.146
Sr 0.854 0.500 -0.000
Bi 0.750 0.875 0.125
Bi 0.625 0.375 0.250
Bi 0.875 0.125 0.750
Bi 0.125 0.750 0.875
Bi 0.375 0.250 0.625
Bi 0.250 0.625 0... |
Below is a description of a material. | The chemical formula is: LiVS2.
The XRD pattern shows main peaks at: 14.9°(0.62), 29.9°(0.21), 35.8°(1.0), 38.9°(0.06), 46.5°(0.12), 50.7°(0.34), 52.2°(0.33), 54.6°(0.11), 62.3°(0.06), 64.9°(0.17), 75.8°(0.09), 85.5°(0.12), 87.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-49843 | 3.50 6.29 3.50
106 60 106
Li 0.000 0.000 0.000
V 0.500 0.500 0.500
S 0.244 0.732 0.244
S 0.756 0.268 0.756 |
Below is a description of a material. | The chemical formula is: ZnIn3.
The XRD pattern shows main peaks at: 33.5°(1.0), 38.9°(0.47), 56.1°(0.3), 67.0°(0.36), 70.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78991 | 5.67 5.67 5.67
131 131 70
Zn 0.000 0.000 0.000
In 0.750 0.250 0.500
In 0.250 0.750 0.500
In 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LuSiIr.
The XRD pattern shows main peaks at: 24.4°(0.11), 27.5°(0.21), 27.9°(0.65), 34.3°(0.34), 35.0°(1.0), 36.4°(0.96), 38.9°(0.29), 42.3°(0.57), 42.5°(0.56), 43.3°(0.51), 45.6°(0.14), 57.6°(0.2), 59.6°(0.16), 60.8°(0.21), 62.1°(0.28), 64.4°(0.1), 69.6°(0.41), 74.0°(0.11), 74.9°(0.12), 80.8°(... | JVASP-23796 | 4.18 6.71 7.41
90 90 90
Lu 0.750 0.505 0.812
Lu 0.250 0.995 0.312
Lu 0.750 0.005 0.688
Lu 0.250 0.495 0.188
Si 0.250 0.706 0.612
Si 0.250 0.206 0.888
Si 0.750 0.294 0.388
Si 0.750 0.794 0.112
Ir 0.250 0.838 0.933
Ir 0.250 0.338 0.567
Ir 0.750 0.662 0.433
Ir 0.750 0.162 0.067 |
Below is a description of a material. | The chemical formula is: Sr2NbCoO6.
The XRD pattern shows main peaks at: 32.4°(1.0), 39.9°(0.06), 46.4°(0.4), 57.7°(0.39), 67.7°(0.15), 77.1°(0.14), 86.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-112644 | 5.53 5.53 9.59
73 73 59
Sr 0.000 0.000 0.000
Sr 0.500 0.500 0.500
Sr 0.250 0.250 0.250
Sr 0.750 0.750 0.750
Nb 0.625 0.625 0.125
Nb 0.125 0.125 0.625
Co 0.375 0.375 0.875
Co 0.875 0.875 0.375
O 0.508 -0.003 0.497
O 0.008 0.497 -0.003
O 0.253 0.742 0.753
O 0.753 0.242 0.253
O -0.003 0.508 0.497
O 0.253 0.253 0.753
O 0.9... |
Below is a description of a material. | The chemical formula is: Ba4LiBi.
The XRD pattern shows main peaks at: 15.0°(0.29), 17.3°(0.17), 24.5°(0.17), 28.9°(1.0), 30.2°(0.52), 35.0°(0.08), 38.2°(0.07), 39.3°(0.11), 43.2°(0.09), 46.0°(0.37), 50.3°(0.33), 52.8°(0.07), 53.6°(0.05), 59.0°(0.14), 59.8°(0.23), 70.5°(0.27), 73.9°(0.05), 81.2°(0.08).
Generate atomic ... | JVASP-64653 | 7.25 7.25 7.25
60 60 60
Ba 0.130 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.130 0.623
Ba 0.623 0.623 0.130
Li 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrErO3.
The XRD pattern shows main peaks at: 20.6°(0.19), 29.3°(1.0), 41.9°(0.31), 47.1°(0.08), 51.9°(0.39), 60.7°(0.18), 68.8°(0.17), 76.5°(0.06), 84.0°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102292 | 4.31 4.31 4.31
90 90 90
Sr 0.000 0.000 0.000
Er 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CaCo4S8.
The XRD pattern shows main peaks at: 15.7°(0.52), 16.1°(0.37), 30.3°(0.16), 37.1°(1.0), 49.2°(0.08), 52.9°(0.29), 54.0°(0.3), 66.3°(0.13), 79.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9322 | 6.79 6.93 6.93
60 59 59
Ca 0.500 -0.000 0.000
Co 0.000 0.500 0.500
Co 0.500 0.500 0.000
Co 0.500 0.500 0.500
Co 0.500 0.000 0.500
S 0.258 0.271 0.271
S 0.258 0.271 0.700
S 0.258 0.700 0.271
S 0.708 0.264 0.264
S 0.292 0.736 0.736
S 0.742 0.729 0.300
S 0.742 0.300 0.729
S 0.742 0.729 0.729 |
Below is a description of a material. | The chemical formula is: LaCl3.
The XRD pattern shows main peaks at: 13.7°(1.0), 23.8°(0.38), 24.6°(0.65), 27.6°(0.19), 31.5°(0.27), 34.5°(1.0), 36.8°(0.17), 41.3°(0.2), 41.9°(0.34), 42.4°(0.72), 43.7°(0.07), 48.2°(0.14), 48.8°(0.06), 55.4°(0.14), 60.3°(0.23), 66.6°(0.28), 70.9°(0.11), 76.0°(0.13), 76.9°(0.05), 81.1°(0... | JVASP-149627 | 7.46 7.46 4.38
90 90 120
La 0.333 0.667 0.250
La 0.667 0.333 0.750
Cl 0.385 0.299 0.250
Cl 0.701 0.086 0.250
Cl 0.914 0.615 0.250
Cl 0.615 0.701 0.750
Cl 0.299 0.914 0.750
Cl 0.086 0.385 0.750 |
Below is a description of a material. | The chemical formula is: HfMg3.
The XRD pattern shows main peaks at: 22.0°(0.82), 25.4°(0.47), 36.2°(1.0), 42.8°(0.47), 44.8°(0.14), 52.2°(0.18), 57.3°(0.2), 58.9°(0.19), 65.2°(0.38), 69.7°(0.15), 76.9°(0.11), 81.2°(0.14), 82.6°(0.07), 88.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-90766 | 4.96 4.96 7.02
90 90 90
Hf 0.000 0.000 0.000
Hf 0.500 0.500 0.500
Mg 0.500 0.500 0.000
Mg 0.500 0.000 0.250
Mg 0.000 0.500 0.250
Mg 0.000 0.000 0.500
Mg 0.000 0.500 0.750
Mg 0.500 0.000 0.750 |
Below is a description of a material. | The chemical formula is: InN.
The XRD pattern shows main peaks at: 30.7°(1.0), 35.6°(0.39), 51.3°(0.42), 61.0°(0.41), 64.0°(0.1), 75.5°(0.06), 83.6°(0.15), 86.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17700 | 3.56 3.56 3.56
60 60 59
In 0.000 0.000 0.000
N 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NaTlO2.
The XRD pattern shows main peaks at: 20.7°(1.0), 32.4°(0.81), 34.1°(0.26), 37.2°(0.53), 38.3°(0.22), 42.9°(0.34), 52.1°(0.1), 53.6°(0.18), 54.4°(0.33), 64.0°(0.22), 65.5°(0.12), 67.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193963 | 6.84 8.98 5.82
29 53 40
Na 0.250 0.500 -0.000
Na 0.500 -0.000 0.000
Tl 0.000 0.000 -0.000
Tl 0.750 0.500 0.000
O 0.517 0.500 0.466
O 0.233 0.000 0.534
O 0.983 0.500 0.534
O 0.767 -0.000 0.466 |
Below is a description of a material. | The chemical formula is: BaTe2.
The XRD pattern shows main peaks at: 19.8°(0.11), 24.6°(0.09), 26.4°(1.0), 29.3°(0.85), 31.8°(0.32), 35.1°(0.08), 39.4°(0.45), 40.1°(0.2), 41.1°(0.36), 54.7°(0.31), 57.5°(0.3), 57.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7987 | 6.81 6.81 6.81
97 115 115
Ba -0.000 0.750 0.750
Ba 0.000 0.250 0.250
Te 0.223 0.362 0.862
Te 0.500 0.862 0.638
Te 0.777 0.638 0.138
Te 0.500 0.138 0.362 |
Below is a description of a material. | The chemical formula is: Er2CoPd.
The XRD pattern shows main peaks at: 26.4°(0.13), 37.7°(1.0), 54.3°(0.16), 61.4°(0.05), 68.0°(0.35), 80.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161251 | 4.77 4.77 4.77
60 60 60
Er 0.000 0.000 0.000
Er 0.500 0.500 0.500
Co 0.250 0.250 0.250
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: V2C.
The XRD pattern shows main peaks at: 35.8°(0.16), 40.0°(0.19), 41.2°(1.0), 54.7°(0.18), 64.3°(0.18), 73.4°(0.15), 78.5°(0.14), 79.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36214 | 2.90 2.90 4.51
90 90 120
V 0.667 0.333 0.255
V 0.333 0.667 0.745
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ThTc2.
The XRD pattern shows main peaks at: 26.8°(0.06), 33.9°(1.0), 37.0°(0.06), 38.8°(0.61), 39.4°(0.09), 40.5°(0.36), 51.1°(0.07), 60.7°(0.31), 62.8°(0.22), 64.0°(0.15), 71.4°(0.13), 73.3°(0.06), 81.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-151747 | 5.28 5.28 9.71
90 90 119
Th 0.333 0.667 0.065
Th 0.667 0.333 0.565
Th 0.667 0.333 0.935
Th 0.333 0.667 0.435
Tc 0.000 0.000 0.000
Tc 0.000 0.000 0.500
Tc 0.830 0.661 0.250
Tc 0.339 0.170 0.250
Tc 0.830 0.170 0.250
Tc 0.170 0.339 0.750
Tc 0.661 0.830 0.750
Tc 0.170 0.830 0.750 |
Below is a description of a material. | The chemical formula is: Ti2InN.
The XRD pattern shows main peaks at: 12.7°(0.17), 25.6°(0.13), 33.4°(0.21), 34.0°(0.18), 35.9°(0.08), 38.8°(1.0), 47.0°(0.05), 59.7°(0.21), 66.0°(0.05), 73.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191358 | 3.10 3.10 13.94
90 90 120
N -0.000 0.000 -0.000
N -0.000 0.000 0.500
Ti 0.667 0.333 0.921
Ti 0.333 0.667 0.421
Ti 0.333 0.667 0.079
Ti 0.667 0.333 0.579
In 0.667 0.333 0.250
In 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: YbPmAu2.
The XRD pattern shows main peaks at: 35.2°(1.0), 50.6°(0.18), 63.1°(0.33), 74.4°(0.12), 85.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39818 | 5.10 5.10 5.10
60 60 60
Yb 0.750 0.750 0.750
Pm 0.250 0.250 0.250
Au 0.000 0.000 0.000
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SrIn4Pd.
The XRD pattern shows main peaks at: 10.2°(0.11), 15.5°(0.14), 30.9°(1.0), 32.3°(0.42), 33.2°(0.23), 34.5°(0.4), 39.1°(0.46), 40.3°(0.19), 41.0°(0.23), 41.4°(0.14), 47.9°(0.13), 52.2°(0.12), 56.5°(0.22), 58.1°(0.06), 62.4°(0.06), 63.5°(0.1), 64.1°(0.06), 65.7°(0.11), 70.8°(0.07).
Gener... | JVASP-97349 | 4.62 7.59 8.96
90 104 90
Sr 0.875 0.250 0.750
Sr 0.125 0.750 0.250
In 0.684 0.050 0.368
In 0.316 0.950 0.632
In 0.316 0.550 0.632
In 0.684 0.450 0.368
In 0.068 0.250 0.136
In 0.932 0.750 0.864
In 0.500 0.000 0.000
In 0.500 0.500 0.000
Pd 0.225 0.250 0.449
Pd 0.775 0.750 0.551 |
Below is a description of a material. | The chemical formula is: Co3SiH.
The XRD pattern shows main peaks at: 25.2°(0.1), 36.0°(0.07), 44.4°(1.0), 51.8°(0.53), 76.3°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193805 | 3.53 3.53 3.53
90 90 90
H 0.000 0.000 0.000
Si 0.500 0.500 0.500
Co 0.000 0.500 0.000
Co 0.000 0.000 0.500
Co 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbSe.
The XRD pattern shows main peaks at: 19.1°(0.22), 24.0°(0.9), 26.4°(0.12), 33.4°(1.0), 34.9°(0.68), 41.5°(0.2), 45.4°(0.05), 48.3°(0.15), 49.0°(0.25), 54.3°(0.17), 59.7°(0.06), 60.6°(0.26), 61.2°(0.09), 70.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-10480 | 9.29 9.29 6.18
90 90 120
Rb 0.687 0.000 0.500
Rb 0.313 0.313 0.500
Rb 0.000 0.687 0.500
Rb 0.352 -0.000 0.000
Rb 0.648 0.648 0.000
Rb -0.000 0.352 0.000
Se 0.667 0.333 0.699
Se 0.667 0.333 0.301
Se 0.333 0.667 0.301
Se 0.333 0.667 0.699
Se 0.000 0.000 0.197
Se 0.000 0.000 0.803 |
Below is a description of a material. | The chemical formula is: H2O.
The XRD pattern shows main peaks at: 24.1°(0.73), 25.2°(0.79), 25.6°(1.0), 27.3°(0.24), 28.3°(0.52), 35.4°(0.2), 36.2°(0.24), 43.1°(0.46), 45.1°(0.19), 46.2°(0.19), 46.9°(0.4), 50.8°(0.24), 51.7°(0.06), 52.5°(0.1), 64.5°(0.07), 66.5°(0.09), 73.1°(0.09).
Generate atomic structure descriptio... | JVASP-53350 | 4.21 4.21 6.96
90 90 122
H 0.008 0.487 0.557
H 0.513 -0.008 0.557
H 0.322 0.678 0.857
H 0.535 0.465 0.078
H 0.465 0.535 0.578
H 0.678 0.322 0.357
H 0.487 0.008 0.057
H -0.008 0.513 0.057
O 0.316 0.684 0.002
O 0.335 0.665 0.618
O 0.684 0.316 0.502
O 0.665 0.335 0.118 |
Below is a description of a material. | The chemical formula is: Tb2TeS2.
The XRD pattern shows main peaks at: 13.2°(0.11), 17.8°(0.85), 25.9°(0.1), 26.9°(0.07), 29.1°(1.0), 30.1°(0.39), 33.3°(0.38), 37.4°(0.1), 38.1°(0.35), 40.2°(0.18), 43.1°(0.17), 44.8°(0.62), 46.9°(0.15), 50.4°(0.1), 53.2°(0.16), 55.5°(0.17), 60.4°(0.11), 66.4°(0.07), 70.4°(0.07).
Genera... | JVASP-110158 | 7.54 7.54 7.54
147 138 53
Tb 0.833 0.333 0.500
Tb 0.167 0.667 0.500
Te 0.000 0.000 0.000
S 0.701 0.701 -0.000
S 0.299 0.299 0.000 |
Below is a description of a material. | The chemical formula is: HfBeTc.
The XRD pattern shows main peaks at: 20.9°(0.28), 29.5°(0.83), 39.4°(0.55), 42.4°(1.0), 45.0°(0.15), 56.9°(0.2), 59.3°(0.17), 61.3°(0.06), 65.4°(0.17), 65.9°(0.06), 73.4°(0.4), 79.6°(0.12), 84.7°(0.06), 85.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-66919 | 4.83 4.83 4.83
140 140 56
Hf 0.331 0.331 -0.000
Be 0.024 0.024 0.000
Tc 0.646 0.646 -0.000 |
Below is a description of a material. | The chemical formula is: VSiO4.
The XRD pattern shows main peaks at: 20.1°(0.12), 28.6°(1.0), 38.7°(0.6), 40.8°(0.06), 43.9°(0.44), 46.0°(0.18), 57.6°(0.54), 58.9°(0.17), 59.3°(0.14), 66.7°(0.09), 68.5°(0.13), 72.9°(0.34), 75.8°(0.13), 88.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-184645 | 4.42 4.42 2.74
90 90 90
V 0.000 0.000 0.000
Si 0.500 0.500 0.500
O 0.313 0.313 0.000
O 0.213 0.787 0.500
O 0.787 0.213 0.500
O 0.687 0.687 0.000 |
Below is a description of a material. | The chemical formula is: TlFeO3.
The XRD pattern shows main peaks at: 23.3°(0.36), 33.2°(1.0), 40.9°(0.19), 47.6°(0.26), 53.6°(0.12), 59.2°(0.32), 69.6°(0.12), 79.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-95422 | 5.39 5.41 7.65
90 90 90
Tl 0.993 0.029 0.250
Tl 0.493 0.471 0.750
Tl 0.507 0.529 0.250
Tl 0.007 0.971 0.750
Fe 0.500 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.000 0.500 0.500
Fe 0.500 0.000 0.500
O 0.785 0.783 0.046
O 0.285 0.717 0.954
O 0.285 0.717 0.546
O 0.785 0.783 0.454
O 0.215 0.217 0.954
O 0.587 0.019 0.750
O 0.913 ... |
Below is a description of a material. | The chemical formula is: DyInCu2.
The XRD pattern shows main peaks at: 26.9°(0.14), 38.4°(1.0), 55.5°(0.16), 69.5°(0.33), 82.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18268 | 4.69 4.69 4.69
60 60 60
Dy 0.500 0.500 0.500
In 0.000 0.000 0.000
Cu 0.250 0.250 0.250
Cu 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: TePd2.
The XRD pattern shows main peaks at: 22.9°(0.1), 28.6°(0.57), 32.7°(0.1), 39.7°(0.38), 40.8°(1.0), 41.4°(0.46), 48.8°(0.07), 49.7°(0.22), 53.3°(0.16), 64.6°(0.06), 68.5°(0.3), 69.6°(0.19), 72.8°(0.19), 82.2°(0.17).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-184838 | 4.70 3.44 4.70
68 74 111
Te 0.857 0.925 0.001
Pd 0.155 0.425 0.299
Pd 0.559 0.425 0.703 |
Below is a description of a material. | The chemical formula is: CaTe.
The XRD pattern shows main peaks at: 23.4°(0.13), 26.0°(1.0), 33.1°(0.52), 40.6°(0.34), 42.7°(0.28), 47.4°(0.12), 48.9°(0.18), 53.4°(0.13), 60.4°(0.1), 64.5°(0.18), 65.4°(0.15), 66.0°(0.07), 69.2°(0.11), 75.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-164460 | 4.44 7.61 7.69
90 90 90
Ca 0.250 0.500 0.750
Ca 0.750 0.500 0.250
Ca 0.250 -0.000 0.750
Ca 0.750 0.000 0.250
Te 0.250 0.750 0.083
Te 0.750 0.250 0.917
Te 0.250 0.250 0.417
Te 0.750 0.750 0.583 |
Below is a description of a material. | The chemical formula is: HoPPd.
The XRD pattern shows main peaks at: 25.1°(0.27), 25.8°(0.11), 28.2°(0.11), 34.3°(0.48), 34.7°(1.0), 36.2°(0.78), 37.1°(0.41), 40.8°(0.22), 41.6°(0.35), 43.7°(0.25), 45.4°(0.35), 54.3°(0.13), 58.4°(0.25), 60.0°(0.2), 62.7°(0.12), 63.3°(0.09), 67.3°(0.26), 73.4°(0.17), 76.9°(0.14), 77.9°(... | JVASP-141974 | 4.00 6.92 7.76
90 90 90
Ho 0.250 0.532 0.189
Ho 0.750 0.468 0.811
Ho 0.750 0.968 0.689
Ho 0.250 0.032 0.311
P 0.250 0.747 0.877
P 0.750 0.253 0.123
P 0.750 0.753 0.377
P 0.250 0.247 0.623
Pd 0.250 0.649 0.561
Pd 0.750 0.351 0.439
Pd 0.750 0.851 0.061
Pd 0.250 0.149 0.939 |
Below is a description of a material. | The chemical formula is: NaBSe2.
The XRD pattern shows main peaks at: 12.6°(0.28), 25.4°(0.24), 29.6°(1.0), 37.2°(0.56), 38.1°(0.56), 38.5°(0.15), 40.3°(0.06), 46.4°(0.19), 47.5°(0.14), 55.0°(0.19), 55.3°(0.22), 59.6°(0.18), 61.5°(0.07), 63.7°(0.22), 68.3°(0.18), 69.2°(0.12), 75.6°(0.06), 79.6°(0.08), 81.6°(0.06), 85.5... | JVASP-133782 | 3.34 3.34 7.01
90 90 90
Na 0.500 0.500 0.585
B 0.000 0.000 0.079
Se 0.000 0.000 0.360
Se 0.500 0.500 0.986 |
Below is a description of a material. | The chemical formula is: CaSnAu.
The XRD pattern shows main peaks at: 22.6°(0.81), 37.3°(1.0), 44.1°(0.39), 53.8°(0.17), 59.1°(0.17), 67.3°(0.35), 72.0°(0.14), 79.5°(0.11), 84.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-160977 | 4.82 4.82 4.82
60 60 60
Ca 0.250 0.250 0.250
Sn 0.750 0.750 0.750
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiFe3O4.
The XRD pattern shows main peaks at: 18.3°(0.46), 21.6°(0.16), 29.8°(0.14), 35.2°(0.16), 36.0°(0.1), 37.1°(0.7), 42.6°(1.0), 44.0°(0.46), 61.9°(0.26), 62.9°(0.51), 79.0°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109433 | 3.00 5.09 5.09
72 89 90
Li 0.510 0.499 0.000
Fe 0.011 0.999 0.000
Fe 0.511 0.999 0.500
Fe 0.011 0.499 0.500
O 0.011 0.754 0.746
O 0.511 0.744 0.245
O 0.511 0.255 0.756
O 0.011 0.245 0.254 |
Below is a description of a material. | The chemical formula is: Fe2NiC.
The XRD pattern shows main peaks at: 38.1°(0.53), 40.9°(0.2), 43.4°(0.58), 44.9°(0.72), 45.5°(1.0), 46.9°(0.53), 49.1°(0.28), 49.7°(0.43), 52.8°(0.12), 54.8°(0.14), 58.7°(0.14), 62.3°(0.07), 72.6°(0.18), 78.8°(0.16), 80.4°(0.18), 84.3°(0.23), 84.7°(0.12), 87.2°(0.11), 88.1°(0.15), 89.0°... | JVASP-139834 | 4.42 5.05 6.70
90 90 90
Fe 0.170 0.678 0.069
Fe 0.330 0.178 0.431
Fe 0.830 0.322 0.569
Fe 0.670 0.822 0.931
Fe 0.830 0.322 0.931
Fe 0.670 0.822 0.569
Fe 0.170 0.678 0.431
Fe 0.330 0.178 0.069
Ni 0.659 0.538 0.250
Ni 0.841 0.038 0.250
Ni 0.341 0.462 0.750
Ni 0.159 0.962 0.750
C 0.061 0.380 0.250
C 0.439 0.880 0.250
C 0.... |
Below is a description of a material. | The chemical formula is: Sn3BiTe4.
The XRD pattern shows main peaks at: 27.8°(1.0), 38.7°(0.41), 48.3°(0.23), 63.6°(0.2), 70.1°(0.08), 83.1°(0.05), 89.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102182 | 14.46 14.46 14.46
18 18 18
Sn 0.249 0.249 0.249
Sn 0.500 0.500 0.500
Sn 0.751 0.751 0.751
Bi 0.000 0.000 0.000
Te 0.375 0.375 0.375
Te 0.125 0.125 0.125
Te 0.625 0.625 0.625
Te 0.875 0.875 0.875 |
Below is a description of a material. | The chemical formula is: MgHO2.
The XRD pattern shows main peaks at: 21.7°(0.55), 30.0°(0.44), 37.3°(0.08), 42.9°(1.0), 44.3°(0.38), 48.6°(0.25), 54.4°(0.26), 62.3°(0.24), 63.4°(0.41), 66.8°(0.09), 70.6°(0.08), 79.6°(0.19), 87.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-115068 | 2.98 2.98 4.09
90 90 90
Mg 0.500 0.500 0.545
H 0.000 0.000 0.841
O 0.000 0.000 0.599
O 0.500 0.500 0.057 |
Below is a description of a material. | The chemical formula is: HS.
The XRD pattern shows main peaks at: 22.9°(1.0), 32.2°(0.83), 39.9°(0.78), 46.2°(0.26), 46.8°(0.1), 52.2°(0.33), 57.9°(0.19), 67.9°(0.13), 72.3°(0.12), 76.7°(0.1), 81.3°(0.16), 82.1°(0.06), 86.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom... | JVASP-120240 | 3.93 3.93 3.88
90 90 90
H 0.000 0.000 0.818
H 0.500 0.500 0.182
S 0.000 0.000 0.471
S 0.500 0.500 0.529 |
Below is a description of a material. | The chemical formula is: Rb2UBr6.
The XRD pattern shows main peaks at: 14.1°(0.6), 16.3°(0.35), 23.1°(0.33), 27.2°(0.48), 28.4°(0.49), 33.0°(1.0), 36.0°(0.23), 37.0°(0.06), 47.3°(0.78), 56.1°(0.17), 58.9°(0.24), 69.1°(0.12), 78.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-56835 | 7.69 7.69 7.69
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
U 0.000 0.000 0.000
Br 0.255 0.745 0.745
Br 0.745 0.255 0.255
Br 0.745 0.255 0.745
Br 0.255 0.745 0.255
Br 0.255 0.255 0.745
Br 0.745 0.745 0.255 |
Below is a description of a material. | The chemical formula is: Sm2MgCu2.
The XRD pattern shows main peaks at: 16.3°(0.22), 23.1°(0.12), 23.6°(0.07), 25.9°(0.18), 33.3°(0.23), 35.3°(1.0), 37.0°(0.26), 47.3°(0.06), 48.3°(0.11), 48.9°(0.12), 50.4°(0.1), 54.9°(0.15), 56.3°(0.09), 62.3°(0.1), 70.6°(0.1), 71.1°(0.08), 72.3°(0.07), 76.6°(0.05), 81.6°(0.08).
Gener... | JVASP-104653 | 7.69 7.69 3.77
90 90 90
Sm 0.671 0.171 0.500
Sm 0.329 0.829 0.500
Sm 0.171 0.329 0.500
Sm 0.829 0.671 0.500
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.000
Cu 0.123 0.623 0.000
Cu 0.877 0.377 0.000
Cu 0.623 0.877 0.000
Cu 0.377 0.123 0.000 |
Below is a description of a material. | The chemical formula is: HIN.
The XRD pattern shows main peaks at: 13.7°(1.0), 18.6°(0.31), 19.4°(0.43), 23.2°(0.6), 27.0°(0.39), 27.5°(0.15), 30.9°(0.27), 33.5°(0.18), 36.3°(0.37), 40.4°(0.12), 42.8°(0.11), 43.9°(0.11), 44.2°(0.11), 46.2°(0.09), 47.4°(0.07), 48.4°(0.17), 49.6°(0.13), 54.6°(0.11), 59.5°(0.09), 62.2°(0.... | JVASP-118416 | 6.48 6.48 4.76
90 90 90
H -0.030 0.000 0.000
I 0.279 -0.026 0.000
N -0.040 0.160 0.000 |
Below is a description of a material. | The chemical formula is: Zr3Tl.
The XRD pattern shows main peaks at: 19.8°(0.13), 28.2°(0.13), 34.7°(1.0), 40.3°(0.51), 45.3°(0.07), 49.9°(0.06), 58.3°(0.33), 69.7°(0.4), 73.3°(0.12), 87.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38892 | 4.47 4.47 4.47
90 90 90
Zr 0.000 0.500 0.500
Zr 0.500 0.000 0.500
Zr 0.500 0.500 0.000
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CO2.
The XRD pattern shows main peaks at: 23.7°(1.0), 25.5°(0.79), 31.2°(0.35), 32.6°(0.51), 40.5°(0.1), 43.9°(0.25), 47.6°(0.39), 48.6°(0.11), 68.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-112098 | 4.45 4.44 6.98
89 89 89
C 0.151 0.340 0.189
C 0.651 0.340 0.689
C 0.650 0.840 0.781
C 0.150 0.840 0.281
O 0.319 0.590 0.235
O 0.819 0.590 0.735
O 0.911 0.341 0.112
O 0.411 0.340 0.612
O 0.409 0.840 0.857
O 0.909 0.841 0.357
O 0.319 0.090 0.235
O 0.819 0.090 0.735 |
Below is a description of a material. | The chemical formula is: LaMn3V4O12.
The XRD pattern shows main peaks at: 16.8°(0.18), 34.0°(1.0), 38.1°(0.15), 41.9°(0.07), 48.8°(0.32), 60.8°(0.44), 71.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166297 | 6.48 6.46 6.46
109 109 109
La 1.000 1.000 -0.000
Mn 0.500 0.000 0.500
Mn 0.000 0.500 0.500
Mn 0.500 0.500 -0.000
V -0.000 -0.000 0.500
V 0.500 -0.000 0.000
V 0.000 0.500 0.000
V 0.500 0.500 0.500
O 0.695 0.819 0.513
O 0.696 0.180 0.874
O 0.304 0.820 0.126
O 0.305 0.181 0.487
O 0.819 0.513 0.695
O 0.179 0.874 0.695
O 0.... |
Below is a description of a material. | The chemical formula is: O.
The XRD pattern shows main peaks at: 24.0°(0.24), 32.3°(1.0), 35.2°(0.51), 55.5°(0.16), 65.7°(0.08), 67.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25272 | 4.17 4.17 4.17
46 46 46
O 0.945 0.945 0.945
O 0.055 0.055 0.055 |
Below is a description of a material. | The chemical formula is: PrB3.
The XRD pattern shows main peaks at: 18.0°(0.3), 31.3°(1.0), 36.6°(0.11), 45.0°(0.42), 49.0°(0.11), 52.1°(0.06), 56.0°(0.37), 62.1°(0.17), 65.8°(0.07), 74.7°(0.19), 80.1°(0.08), 88.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17451 | 5.68 5.68 3.51
90 90 119
Pr 0.333 0.667 0.250
Pr 0.667 0.333 0.750
B 0.209 0.105 0.250
B 0.105 0.895 0.750
B 0.791 0.895 0.750
B 0.895 0.105 0.250
B 0.895 0.791 0.250
B 0.105 0.209 0.750 |
Below is a description of a material. | The chemical formula is: Ca2AlPt2.
The XRD pattern shows main peaks at: 18.0°(0.68), 20.4°(0.67), 22.6°(0.46), 23.5°(0.77), 28.1°(0.14), 31.4°(0.27), 33.0°(0.06), 36.1°(0.49), 37.1°(1.0), 38.3°(0.31), 39.7°(0.83), 42.0°(0.18), 43.5°(0.27), 48.1°(0.12), 48.8°(0.37), 49.7°(0.13), 54.7°(0.05), 65.1°(0.2).
Generate atomic ... | JVASP-170923 | 5.73 5.73 7.75
79 79 59
Ca 0.217 0.484 0.148
Ca 0.516 0.783 0.352
Ca 0.783 0.516 0.852
Ca 0.484 0.217 0.648
Al 0.883 0.117 0.250
Al 0.117 0.883 0.750
Pt 0.996 0.265 0.496
Pt 0.735 0.004 0.004
Pt 0.004 0.735 0.504
Pt 0.265 0.996 0.996 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.