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: SrCaI4.
The XRD pattern shows main peaks at: 16.7°(0.2), 23.7°(0.19), 25.1°(1.0), 26.5°(0.33), 32.6°(0.32), 33.7°(0.23), 37.8°(0.16), 40.7°(0.36), 42.5°(0.18), 45.1°(0.07), 46.8°(0.13), 47.6°(0.06), 50.0°(0.09), 51.5°(0.15), 58.2°(0.07), 60.9°(0.08), 64.3°(0.08), 70.2°(0.2).
Generate atomic str... | JVASP-171061 | 7.52 7.52 4.76
90 90 90
Sr -0.000 -0.000 -0.000
Ca 0.500 0.500 0.500
I 0.208 0.792 0.500
I 0.307 0.307 0.000
I 0.693 0.693 -0.000
I 0.792 0.208 0.500 |
Below is a description of a material. | The chemical formula is: Tb3Mn3Ga2Si.
The XRD pattern shows main peaks at: 22.4°(0.06), 25.2°(0.23), 29.2°(0.11), 34.0°(1.0), 37.1°(0.56), 39.0°(0.37), 44.4°(0.12), 45.8°(0.18), 54.1°(0.16), 59.3°(0.28), 61.6°(0.18), 65.7°(0.08), 71.3°(0.14), 73.5°(0.13), 75.1°(0.07), 77.0°(0.08).
Generate atomic structure description ... | JVASP-5137 | 7.06 7.06 3.97
90 90 120
Tb 0.408 0.408 0.500
Tb 0.592 0.000 0.500
Tb 0.000 0.592 0.500
Mn 0.218 0.000 0.000
Mn 0.000 0.218 0.000
Mn 0.782 0.782 0.000
Ga 0.667 0.333 0.000
Ga 0.333 0.667 0.000
Si 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BaPr2PdO5.
The XRD pattern shows main peaks at: 29.2°(0.16), 30.1°(1.0), 32.9°(0.42), 37.2°(0.2), 40.2°(0.07), 41.8°(0.09), 42.3°(0.31), 44.5°(0.06), 48.4°(0.17), 53.3°(0.18), 55.1°(0.09), 55.9°(0.11), 57.7°(0.1), 59.4°(0.07), 60.5°(0.08), 62.2°(0.06), 64.2°(0.08), 69.0°(0.1), 74.8°(0.05).
Gene... | JVASP-10559 | 6.84 6.84 5.97
90 90 90
Ba 0.500 0.500 0.000
Ba 0.000 0.000 0.000
Pr 0.673 0.173 0.500
Pr 0.173 0.327 0.500
Pr 0.827 0.673 0.500
Pr 0.327 0.827 0.500
Pd 0.000 0.500 0.000
Pd 0.500 0.000 0.000
O 0.641 0.859 0.751
O 0.141 0.641 0.751
O 0.641 0.859 0.249
O 0.359 0.141 0.249
O 0.500 0.500 0.500
O 0.141 0.641 0.249
O 0.000 ... |
Below is a description of a material. | The chemical formula is: HoTe3.
The XRD pattern shows main peaks at: 6.3°(0.45), 19.1°(0.08), 25.6°(0.63), 29.7°(0.86), 31.0°(0.31), 32.2°(0.19), 33.7°(0.11), 37.3°(1.0), 39.2°(0.32), 44.9°(0.2), 47.4°(0.23), 51.6°(0.08), 52.4°(0.16), 61.2°(0.17), 65.3°(0.1), 67.4°(0.16), 69.8°(0.15), 73.5°(0.07), 77.8°(0.11).
Generate... | JVASP-28439 | 4.03 4.59 14.07
90 98 90
Ho 0.949 0.250 0.898
Ho 0.051 0.750 0.102
Te 0.836 0.250 0.672
Te 0.164 0.750 0.328
Te 0.687 0.250 0.375
Te 0.313 0.750 0.625
Te 0.553 0.250 0.105
Te 0.447 0.750 0.895 |
Below is a description of a material. | The chemical formula is: SrH4N2.
The XRD pattern shows main peaks at: 18.1°(1.0), 28.2°(0.27), 29.4°(0.31), 32.7°(0.56), 37.7°(0.37), 44.6°(0.27), 47.0°(0.38), 50.8°(0.07), 55.7°(0.15), 56.4°(0.15), 58.4°(0.14), 61.8°(0.08), 66.8°(0.08), 71.7°(0.06), 75.8°(0.07), 76.4°(0.09), 78.2°(0.11), 87.3°(0.08).
Generate atomic s... | JVASP-52889 | 6.71 6.71 6.71
131 131 70
Sr 0.750 0.250 0.500
Sr 0.000 0.000 0.000
H 0.453 0.102 0.649
H 0.453 0.804 0.351
H 0.297 0.446 0.149
H 0.297 0.148 0.851
H 0.898 0.547 0.351
H 0.196 0.547 0.649
H 0.554 0.703 0.851
H 0.852 0.703 0.149
N 0.989 0.489 0.500
N 0.761 0.761 -0.000
N 0.511 0.011 0.500
N 0.239 0.239 -0.000 |
Below is a description of a material. | The chemical formula is: ErCrO4.
The XRD pattern shows main peaks at: 19.0°(0.41), 25.2°(1.0), 31.7°(0.15), 33.9°(0.74), 35.9°(0.24), 40.9°(0.15), 45.5°(0.1), 48.6°(0.13), 50.2°(0.61), 51.7°(0.15), 58.3°(0.15), 59.3°(0.06), 63.2°(0.17), 65.4°(0.12), 67.9°(0.07), 71.3°(0.13), 74.9°(0.14), 82.5°(0.09), 85.9°(0.11), 87.9°... | JVASP-152298 | 5.90 5.90 5.90
106 106 116
Er 0.000 0.000 0.000
Er 0.750 0.250 0.500
Cr 0.500 0.500 0.000
Cr 0.250 0.750 0.500
O 0.509 0.324 0.185
O 0.139 0.324 0.815
O 0.074 0.389 0.315
O 0.074 0.759 0.685
O 0.611 0.926 0.685
O 0.241 0.926 0.315
O 0.676 0.861 0.185
O 0.676 0.491 0.815 |
Below is a description of a material. | The chemical formula is: Y2Zr2O7.
The XRD pattern shows main peaks at: 16.0°(0.19), 24.3°(0.37), 24.9°(1.0), 28.2°(0.36), 31.3°(0.08), 32.2°(0.26), 32.9°(0.16), 34.4°(0.27), 38.3°(0.13), 41.2°(0.16), 43.1°(0.11), 47.5°(0.27), 49.7°(0.08), 53.2°(0.1), 53.9°(0.11), 54.8°(0.07), 56.0°(0.15), 57.9°(0.12), 62.4°(0.09), 64.5... | JVASP-144498 | 5.86 5.86 5.58
84 84 106
Y 0.308 0.692 -0.000
Y 0.692 0.308 -0.000
Zr 0.742 0.742 0.403
Zr 0.258 0.258 0.597
O 0.942 0.590 0.203
O 0.590 0.942 0.203
O 0.558 0.558 0.733
O -0.000 -0.000 0.500
O 0.442 0.442 0.267
O 0.058 0.410 0.797
O 0.410 0.058 0.797 |
Below is a description of a material. | The chemical formula is: SrBiBrO2.
The XRD pattern shows main peaks at: 13.8°(0.09), 16.7°(0.18), 20.8°(0.08), 22.9°(0.07), 30.3°(1.0), 30.7°(0.21), 31.3°(0.18), 32.0°(0.05), 42.3°(0.1), 44.4°(0.22), 53.5°(0.11), 54.3°(0.19), 55.0°(0.19), 63.0°(0.09), 69.9°(0.07), 73.0°(0.11), 88.1°(0.05), 88.8°(0.08).
Generate atomic ... | JVASP-26404 | 5.82 5.72 7.04
90 114 90
Sr 0.604 0.750 0.207
Sr 0.396 0.250 0.793
Bi 0.081 0.250 0.161
Bi 0.919 0.750 0.839
Br 0.255 0.750 0.510
Br 0.745 0.250 0.490
O 0.765 0.000 1.000
O 0.235 0.500 0.000
O 0.235 -0.000 0.000
O 0.765 0.500 1.000 |
Below is a description of a material. | The chemical formula is: Er3Sb.
The XRD pattern shows main peaks at: 30.4°(0.48), 33.8°(1.0), 39.0°(0.23), 45.4°(0.05), 51.6°(0.26), 52.7°(0.1), 61.1°(0.07), 63.2°(0.36), 84.0°(0.06), 85.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123245 | 3.54 3.54 10.55
90 90 120
Er 0.333 0.667 0.235
Er 0.000 0.000 0.500
Er 0.667 0.333 0.765
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sc7P3.
The XRD pattern shows main peaks at: 33.9°(0.46), 34.5°(1.0), 38.3°(0.79), 39.6°(0.61), 40.2°(0.46), 61.1°(0.13), 61.6°(0.18), 62.0°(0.21), 66.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-168307 | 5.62 8.97 8.97
120 90 90
Sc 0.411 0.333 0.667
Sc 0.911 0.667 0.333
Sc 0.233 0.124 0.876
Sc 0.233 0.753 0.876
Sc 0.233 0.124 0.247
Sc 0.733 0.876 0.124
Sc 0.733 0.247 0.124
Sc 0.733 0.876 0.753
Sc 0.474 0.534 0.466
Sc 0.474 0.932 0.466
Sc 0.474 0.534 0.068
Sc 0.974 0.466 0.534
Sc 0.974 0.068 0.534
Sc 0.974 0.466 0.932
P... |
Below is a description of a material. | The chemical formula is: Yb2CaAc.
The XRD pattern shows main peaks at: 17.9°(0.19), 29.4°(1.0), 34.7°(0.11), 42.1°(0.2), 46.1°(0.06), 52.2°(0.43), 61.1°(0.12), 69.2°(0.18), 84.4°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157089 | 6.07 6.07 6.07
60 60 60
Yb 0.000 0.000 0.000
Yb 0.500 0.500 0.500
Ca 0.750 0.750 0.750
Ac 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CeSi2Re4.
The XRD pattern shows main peaks at: 12.6°(0.66), 33.7°(0.07), 36.3°(1.0), 38.5°(0.1), 43.5°(0.21), 44.4°(0.19), 44.9°(0.31), 45.5°(0.06), 46.3°(0.06), 52.2°(0.05), 55.7°(0.1), 59.5°(0.06), 60.2°(0.06), 63.9°(0.14), 75.2°(0.13), 76.4°(0.12), 80.8°(0.06), 82.0°(0.06).
Generate atomic s... | JVASP-18472 | 4.08 4.16 7.31
106 90 90
Ce 0.000 0.000 0.000
Si 0.500 0.587 0.174
Si 0.500 0.413 0.826
Re 0.500 0.815 0.629
Re 0.000 0.695 0.390
Re 0.500 0.185 0.371
Re 0.000 0.305 0.610 |
Below is a description of a material. | The chemical formula is: Mg2As.
The XRD pattern shows main peaks at: 10.3°(0.67), 22.0°(1.0), 26.3°(0.79), 28.6°(0.05), 29.3°(0.12), 33.8°(0.12), 39.2°(0.96), 40.8°(0.05), 42.9°(0.24), 46.9°(0.14), 47.4°(0.19), 47.9°(0.27), 48.8°(0.21), 57.5°(0.08), 59.6°(0.14), 61.7°(0.06), 65.5°(0.09), 71.2°(0.13), 76.2°(0.11).
Gener... | JVASP-30485 | 4.21 8.81 4.58
90 90 76
Mg 0.991 0.019 0.000
Mg 0.792 0.416 0.000
Mg 0.319 0.362 0.500
Mg 0.120 0.759 0.500
As 0.393 0.214 0.000
As 0.718 0.564 0.500 |
Below is a description of a material. | The chemical formula is: Li2GaSn.
The XRD pattern shows main peaks at: 23.4°(0.12), 27.0°(0.95), 38.6°(1.0), 45.6°(0.07), 47.8°(0.29), 55.8°(0.16), 63.0°(0.36), 69.9°(0.35), 82.8°(0.12), 89.1°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161439 | 4.66 4.66 4.66
60 60 60
Li 0.000 0.000 0.000
Li 0.500 0.500 0.500
Ga 0.250 0.250 0.250
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: SbSBr.
The XRD pattern shows main peaks at: 13.3°(0.44), 15.4°(1.0), 16.3°(0.22), 16.8°(0.29), 21.5°(0.57), 25.1°(0.21), 25.4°(0.25), 26.8°(0.73), 30.1°(0.79), 31.1°(0.4), 34.0°(0.31), 34.7°(0.73), 37.3°(0.19), 40.7°(0.45), 43.8°(0.3), 44.4°(0.38), 48.7°(0.22), 50.6°(0.22), 54.5°(0.4), 71.8°(0.... | JVASP-152448 | 5.94 5.74 13.29
90 90 90
Sb 0.250 0.145 0.104
Sb 0.750 0.855 0.896
Sb 0.750 0.855 0.604
Sb 0.250 0.145 0.396
S 0.250 0.533 0.095
S 0.750 0.467 0.905
S 0.750 0.467 0.595
S 0.250 0.533 0.405
Br 0.250 0.012 0.604
Br 0.750 0.988 0.396
Br 0.750 0.988 0.104
Br 0.250 0.012 0.896 |
Below is a description of a material. | The chemical formula is: LiMnPO5.
The XRD pattern shows main peaks at: 18.4°(0.3), 19.0°(0.53), 22.4°(0.19), 26.5°(0.14), 27.0°(0.11), 27.9°(0.1), 28.4°(1.0), 30.3°(0.55), 35.9°(0.1), 36.7°(0.41), 37.3°(0.09), 42.0°(0.09), 44.0°(0.1), 45.7°(0.08), 47.3°(0.12), 48.1°(0.11), 53.6°(0.11), 55.9°(0.1), 57.7°(0.1), 64.7°(0.1... | JVASP-172197 | 5.24 5.09 6.86
73 106 79
Li 0.337 0.282 0.732
Li 0.663 0.718 0.268
Mn -0.000 0.000 -0.000
Mn -0.000 0.000 0.500
P 0.651 0.681 0.761
P 0.349 0.319 0.239
O 0.340 0.092 0.129
O 0.660 0.908 0.871
O 0.210 0.260 0.414
O 0.790 0.740 0.586
O 0.654 0.312 0.348
O 0.346 0.688 0.652
O 0.218 0.622 0.063
O 0.782 0.378 0.937
O 0.046 ... |
Below is a description of a material. | The chemical formula is: CuSe2.
The XRD pattern shows main peaks at: 28.9°(0.63), 32.4°(1.0), 35.6°(0.89), 41.3°(0.27), 48.9°(0.78), 51.2°(0.08), 53.5°(0.38), 55.6°(0.51), 59.9°(0.05), 69.7°(0.18), 71.6°(0.09), 75.3°(0.06), 80.8°(0.36), 84.4°(0.22), 86.2°(0.13), 89.8°(0.21).
Generate atomic structure description with l... | JVASP-57685 | 6.18 6.18 6.18
90 90 90
Cu 0.000 0.000 0.000
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.000
Cu 0.000 0.500 0.500
Se 0.389 0.389 0.389
Se 0.111 0.611 0.889
Se 0.889 0.111 0.611
Se 0.611 0.889 0.111
Se 0.611 0.611 0.611
Se 0.889 0.389 0.111
Se 0.111 0.889 0.389
Se 0.389 0.111 0.889 |
Below is a description of a material. | The chemical formula is: FeBr3.
The XRD pattern shows main peaks at: 14.9°(0.2), 17.3°(0.12), 19.4°(0.07), 28.9°(0.06), 30.1°(0.15), 32.7°(1.0), 42.2°(0.35), 51.3°(0.23), 55.1°(0.21), 60.6°(0.1), 62.1°(0.09), 68.5°(0.06), 78.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-18350 | 6.93 6.93 6.93
52 52 52
Fe 0.334 0.334 0.334
Fe 0.666 0.666 0.666
Br 0.722 0.433 0.076
Br 0.076 0.722 0.433
Br 0.433 0.076 0.722
Br 0.278 0.567 0.924
Br 0.924 0.278 0.567
Br 0.567 0.924 0.278 |
Below is a description of a material. | The chemical formula is: AlN.
The XRD pattern shows main peaks at: 22.5°(1.0), 33.2°(0.33), 40.5°(0.36), 45.9°(0.12), 57.8°(0.12), 59.3°(0.15), 64.3°(0.22), 74.3°(0.06), 78.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137888 | 3.12 3.12 3.95
90 90 120
Al 0.000 0.000 0.000
N 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: HfTaRe2.
The XRD pattern shows main peaks at: 39.4°(1.0), 56.9°(0.17), 71.4°(0.35), 84.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41261 | 4.58 4.58 4.58
60 60 60
Hf 0.250 0.250 0.250
Ta 0.750 0.750 0.750
Re 0.000 0.000 0.000
Re 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba2AlCu3O8.
The XRD pattern shows main peaks at: 7.7°(0.13), 24.6°(0.08), 28.1°(0.11), 33.1°(1.0), 36.8°(0.08), 39.1°(0.08), 40.9°(0.07), 47.7°(0.28), 59.3°(0.31), 63.3°(0.07), 69.8°(0.08), 79.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-9355 | 3.81 3.81 11.53
90 90 90
Ba 0.500 0.500 0.826
Ba 0.500 0.500 0.174
Al 0.500 0.500 0.500
Cu 0.000 0.000 0.643
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.357
O 0.500 0.000 0.604
O 0.000 0.500 0.604
O 0.000 0.500 0.000
O 0.000 0.000 0.819
O 0.500 0.000 0.396
O 0.000 0.500 0.396
O 0.000 0.000 0.181
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrLiCrF6.
The XRD pattern shows main peaks at: 19.8°(0.12), 21.6°(0.24), 26.2°(1.0), 32.6°(0.06), 34.6°(0.13), 38.8°(0.24), 40.1°(0.14), 43.9°(0.19), 49.6°(0.43), 57.1°(0.21), 62.0°(0.14), 83.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-116590 | 5.18 5.18 10.42
90 90 119
Sr 0.000 0.000 0.500
Sr 0.000 0.000 0.000
Li 0.333 0.667 0.750
Li 0.667 0.333 0.250
Cr 0.667 0.333 0.750
Cr 0.333 0.667 0.250
F 0.015 0.640 0.145
F 0.625 0.640 0.355
F 0.985 0.360 0.855
F 0.375 0.360 0.645
F 0.360 0.375 0.145
F 0.985 0.625 0.645
F 0.640 0.625 0.855
F 0.375 0.015 0.855
F 0.360 ... |
Below is a description of a material. | The chemical formula is: MgAsRu.
The XRD pattern shows main peaks at: 14.9°(0.78), 26.0°(0.23), 33.8°(0.46), 43.1°(1.0), 46.0°(0.17), 55.8°(0.09), 62.8°(0.14), 79.2°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194192 | 4.18 4.18 5.96
89 89 90
Ru 0.399 0.611 0.765
Ru 0.899 0.111 0.765
Mg 0.899 0.611 0.075
Mg 0.399 0.111 0.454
As 0.899 0.611 0.527
As 0.399 0.111 0.002 |
Below is a description of a material. | The chemical formula is: ScGa2Cu.
The XRD pattern shows main peaks at: 18.1°(0.1), 22.8°(0.14), 23.4°(0.14), 36.7°(1.0), 37.8°(0.62), 39.3°(0.22), 43.9°(0.49), 45.4°(0.49), 46.6°(0.27), 49.0°(0.3), 51.5°(0.15), 58.4°(0.12), 60.4°(0.11), 65.9°(0.2), 70.9°(0.14), 72.9°(0.1), 76.0°(0.1), 81.7°(0.09), 84.8°(0.14), 89.1°(0.... | JVASP-156210 | 5.33 5.33 6.38
90 90 134
Sc 0.417 0.583 0.250
Sc 0.583 0.417 0.750
Ga 0.127 0.873 0.047
Ga 0.127 0.873 0.453
Ga 0.873 0.127 0.547
Ga 0.873 0.127 0.953
Cu 0.703 0.297 0.250
Cu 0.297 0.703 0.750 |
Below is a description of a material. | The chemical formula is: Ba2CaNi.
The XRD pattern shows main peaks at: 21.4°(0.21), 30.5°(1.0), 37.6°(0.06), 43.6°(0.17), 49.1°(0.1), 54.2°(0.36), 63.4°(0.12), 72.0°(0.16), 88.1°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65624 | 5.87 5.87 5.87
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Ca 0.000 0.000 0.000
Ni 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ce3Ga2.
The XRD pattern shows main peaks at: 23.9°(0.14), 29.5°(0.17), 30.3°(0.34), 33.2°(0.84), 34.0°(0.79), 35.0°(1.0), 36.4°(0.15), 38.9°(0.11), 44.8°(0.2), 51.7°(0.13), 52.1°(0.19), 53.3°(0.23), 57.7°(0.09), 61.1°(0.09), 62.6°(0.2), 63.3°(0.19), 65.8°(0.08), 69.0°(0.14), 70.8°(0.09), 87.8°(... | JVASP-172065 | 7.07 8.34 8.34
90 90 90
Ce 0.250 0.000 0.500
Ce 0.750 0.500 0.000
Ce 0.750 0.000 0.500
Ce 0.250 0.500 0.000
Ce 0.500 0.159 0.841
Ce 0.500 0.841 0.159
Ce -0.000 0.341 0.341
Ce -0.000 0.659 0.659
Ce 0.500 0.698 0.698
Ce 0.500 0.302 0.302
Ce -0.000 0.802 0.198
Ce -0.000 0.198 0.802
Ga 0.297 0.382 0.618
Ga 0.297 0.618 0.38... |
Below is a description of a material. | The chemical formula is: K2SbAu.
The XRD pattern shows main peaks at: 14.2°(0.97), 17.0°(1.0), 19.6°(0.3), 28.1°(0.41), 30.7°(0.68), 31.3°(0.48), 34.4°(0.2), 35.7°(0.64), 39.8°(0.58), 49.8°(0.17), 50.5°(0.3), 52.0°(0.14), 52.7°(0.11), 53.4°(0.16), 59.0°(0.14), 65.3°(0.2), 66.9°(0.12), 68.1°(0.11), 78.2°(0.1), 83.6°(0.1... | JVASP-40429 | 6.57 6.51 6.51
106 90 90
K 0.750 0.502 0.159
K 0.250 0.841 0.498
K 0.750 0.159 0.502
K 0.250 0.498 0.841
Sb 0.250 0.273 0.273
Sb 0.750 0.727 0.727
Au 0.000 0.000 0.000
Au 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZnAg2GeO4.
The XRD pattern shows main peaks at: 29.6°(0.33), 31.7°(0.82), 32.1°(0.56), 33.6°(0.92), 33.9°(1.0), 35.9°(0.39), 43.7°(0.09), 44.2°(0.08), 45.7°(0.27), 51.0°(0.23), 55.7°(0.31), 57.5°(0.25), 58.1°(0.31), 59.3°(0.12), 60.9°(0.11), 61.6°(0.12), 65.3°(0.14), 65.7°(0.14), 69.4°(0.14), 8... | JVASP-11372 | 5.64 5.58 9.05
90 127 90
Zn 0.995 0.815 0.498
Zn 0.995 0.185 0.998
Ag 0.525 0.193 0.513
Ag 0.525 0.807 0.013
Ag 0.734 0.297 0.235
Ag 0.734 0.703 0.735
Ge 0.249 0.680 0.249
Ge 0.249 0.320 0.749
O 0.596 0.298 0.785
O 0.596 0.702 0.285
O 0.289 0.798 0.447
O 0.289 0.202 0.947
O 0.142 0.628 0.724
O 0.967 0.159 0.541
O 0.142... |
Below is a description of a material. | The chemical formula is: RbTmBeF6.
The XRD pattern shows main peaks at: 13.7°(0.22), 15.1°(0.16), 15.8°(0.38), 20.6°(0.29), 21.6°(0.44), 22.0°(0.32), 27.9°(0.43), 28.8°(1.0), 29.8°(0.71), 30.8°(0.29), 41.8°(0.4), 43.9°(0.13), 45.5°(0.13), 49.2°(0.18), 49.7°(0.21), 50.1°(0.15), 51.2°(0.17), 52.9°(0.16), 53.6°(0.15), 54.... | JVASP-140305 | 5.80 6.41 7.08
66 90 90
Rb 0.250 0.081 0.785
Rb 0.750 0.919 0.215
Tm 0.250 0.391 0.178
Tm 0.750 0.609 0.822
Be 0.250 0.767 0.465
Be 0.750 0.233 0.535
F 0.001 0.675 0.033
F 0.999 0.325 0.967
F 0.501 0.325 0.967
F 0.499 0.675 0.033
F 0.750 0.436 0.600
F 0.967 0.239 0.401
F 0.033 0.761 0.599
F 0.250 0.997 0.266
F 0.533 0.... |
Below is a description of a material. | The chemical formula is: YbAcRh2.
The XRD pattern shows main peaks at: 25.2°(0.1), 36.0°(1.0), 51.8°(0.18), 64.7°(0.36), 76.3°(0.12), 87.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37507 | 4.99 4.99 4.99
60 60 60
Yb 0.750 0.750 0.750
Ac 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: Ti2NbSi.
The XRD pattern shows main peaks at: 20.9°(0.26), 33.1°(0.16), 39.5°(1.0), 42.6°(0.43), 47.9°(0.06), 52.0°(0.12), 54.9°(0.07), 61.8°(0.13), 69.4°(0.19), 75.8°(0.27), 84.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187239 | 3.52 4.25 4.25
90 90 90
Nb 0.500 0.500 0.500
Si 0.500 0.000 0.000
Ti 0.000 0.000 0.500
Ti 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Te8Ir3.
The XRD pattern shows main peaks at: 13.5°(0.26), 19.3°(0.14), 23.9°(0.06), 27.3°(0.44), 30.4°(1.0), 30.8°(0.35), 33.5°(0.5), 34.0°(0.45), 38.6°(0.2), 39.3°(0.2), 46.0°(0.67), 46.5°(0.33), 49.9°(0.23), 52.0°(0.15), 82.9°(0.17), 84.4°(0.17).
Generate atomic structure description with lat... | JVASP-144163 | 6.54 6.54 6.54
90 90 90
Te 0.869 0.124 0.370
Te 0.370 0.869 0.124
Te 0.124 0.370 0.869
Te 0.632 0.632 0.632
Te 0.131 0.876 0.630
Te 0.630 0.131 0.876
Te 0.876 0.630 0.131
Te 0.368 0.368 0.368
Ir 0.500 0.500 -0.000
Ir 0.000 0.500 0.500
Ir 0.500 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: MnP2O7.
The XRD pattern shows main peaks at: 14.3°(0.95), 22.5°(1.0), 25.8°(0.81), 28.9°(0.06), 30.5°(0.19), 36.2°(0.4), 37.4°(0.26), 38.1°(0.11), 43.6°(0.21), 46.0°(0.11), 53.0°(0.17), 60.7°(0.12), 66.7°(0.12), 67.4°(0.17).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-46541 | 4.81 12.37 4.81
90 119 90
Mn 0.000 0.989 0.000
Mn 1.000 0.489 1.000
P 0.333 0.367 0.667
P 0.333 0.112 0.667
P 0.667 0.867 0.333
P 0.667 0.612 0.333
O 0.667 0.739 0.333
O 0.950 0.900 0.659
O 0.950 0.579 0.659
O 0.710 0.579 0.050
O 0.290 0.400 0.950
O 0.710 0.900 0.050
O 0.050 0.400 0.341
O 0.050 0.079 0.341
O 0.341 0.90... |
Below is a description of a material. | The chemical formula is: Mn2RuC6N6.
The XRD pattern shows main peaks at: 17.1°(0.07), 21.5°(1.0), 29.8°(0.17), 32.6°(0.11), 37.0°(0.14), 40.1°(0.42), 43.6°(0.09), 48.2°(0.17), 52.9°(0.1), 53.7°(0.11), 62.6°(0.1), 66.3°(0.09), 68.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-56177 | 6.00 6.00 6.80
90 90 120
Mn 0.333 0.667 0.500
Mn 0.667 0.333 0.500
Ru 0.000 0.000 0.000
C 0.260 0.000 0.814
C 0.740 -0.000 0.186
C -0.000 0.260 0.814
C 0.740 0.740 0.814
C 0.260 0.260 0.186
C 0.000 0.740 0.186
N 0.390 0.390 0.317
N 0.000 0.610 0.317
N -0.000 0.390 0.683
N 0.610 -0.000 0.317
N 0.390 0.000 0.683
N 0.610 ... |
Below is a description of a material. | The chemical formula is: Be2ReIr.
The XRD pattern shows main peaks at: 30.6°(0.56), 32.1°(0.99), 45.0°(1.0), 46.1°(0.47), 56.4°(0.46), 63.8°(0.09), 67.2°(0.14), 73.3°(0.21), 75.7°(0.2), 76.5°(0.19), 82.3°(0.17), 84.6°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67130 | 2.78 2.78 5.83
90 90 90
Be 0.000 0.000 0.775
Be 0.000 0.000 0.225
Re 0.500 0.500 0.500
Ir 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NaHSe.
The XRD pattern shows main peaks at: 14.2°(1.0), 20.1°(0.46), 24.9°(0.16), 28.6°(0.18), 29.3°(0.07), 32.1°(0.28), 32.7°(0.21), 35.3°(0.12), 35.8°(0.16), 40.9°(0.06), 41.4°(0.11), 44.0°(0.18), 46.0°(0.11), 51.1°(0.06), 52.8°(0.06), 55.4°(0.08), 56.0°(0.06), 61.6°(0.06).
Generate atomic st... | JVASP-135014 | 6.25 6.25 6.09
90 90 90
Na 0.000 0.000 0.606
H 0.000 0.000 0.269
Se 0.000 0.000 0.030 |
Below is a description of a material. | The chemical formula is: Fe6O7F5.
The XRD pattern shows main peaks at: 27.3°(1.0), 27.9°(0.99), 35.9°(0.86), 39.5°(0.08), 40.9°(0.16), 54.0°(0.4), 54.6°(0.22), 56.3°(0.14), 57.6°(0.16), 62.1°(0.16), 69.2°(0.31), 69.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140611 | 5.44 5.48 7.18
71 71 71
Fe 0.698 0.685 0.839
Fe 0.338 0.340 0.678
Fe 0.674 0.612 0.310
Fe 0.323 0.337 0.166
Fe 0.986 0.990 0.508
Fe 0.969 0.045 0.006
O 0.685 0.328 -0.004
O 0.646 0.039 0.665
O 0.976 0.328 0.332
O 0.763 0.782 0.035
O 0.231 0.241 0.969
O 0.048 0.642 0.664
O 0.426 0.416 0.363
F 0.106 0.103 0.699
F 0.363 0... |
Below is a description of a material. | The chemical formula is: BaIn2.
The XRD pattern shows main peaks at: 14.5°(0.09), 28.7°(1.0), 29.3°(0.3), 33.0°(0.34), 33.8°(0.45), 35.2°(0.58), 41.5°(0.12), 45.3°(0.19), 46.9°(0.12), 48.0°(0.25), 53.7°(0.09), 55.9°(0.27), 57.3°(0.18), 60.7°(0.17), 61.4°(0.11), 65.0°(0.09), 75.7°(0.1), 76.6°(0.08), 77.1°(0.11), 78.3°(0... | JVASP-149333 | 6.66 6.66 6.66
133 100 98
Ba 0.797 0.547 0.250
Ba 0.203 0.453 0.750
In 0.227 0.162 0.065
In 0.596 0.162 0.435
In 0.404 0.838 0.565
In 0.773 0.838 0.935 |
Below is a description of a material. | The chemical formula is: Th2SiGe.
The XRD pattern shows main peaks at: 22.5°(0.27), 25.5°(0.56), 27.1°(0.36), 27.9°(0.91), 30.7°(0.93), 32.2°(1.0), 34.3°(0.76), 37.4°(0.36), 38.5°(0.51), 41.9°(0.4), 48.6°(0.28), 50.9°(0.54), 52.1°(0.26), 53.8°(0.49), 57.4°(0.22), 58.3°(0.17), 66.1°(0.2), 71.0°(0.19), 74.3°(0.23), 78.1°... | JVASP-106718 | 4.31 5.94 7.90
90 90 90
Th 0.000 0.115 0.683
Th 0.000 0.885 0.183
Th 0.500 0.381 0.318
Th 0.500 0.619 0.818
Si 0.500 0.901 0.456
Si 0.500 0.099 0.956
Ge 0.000 0.602 0.542
Ge 0.000 0.398 0.042 |
Below is a description of a material. | The chemical formula is: CaMn2Be.
The XRD pattern shows main peaks at: 13.1°(0.94), 26.4°(0.28), 31.0°(0.08), 33.8°(0.21), 41.2°(1.0), 44.4°(0.53), 46.5°(0.14), 51.5°(0.16), 52.4°(0.15), 63.9°(0.23), 64.6°(0.14), 71.1°(0.05), 72.7°(0.06), 79.6°(0.25), 87.1°(0.06).
Generate atomic structure description with lattice leng... | JVASP-73908 | 2.88 2.88 6.75
90 90 90
Ca 0.500 0.500 0.750
Mn 0.000 0.000 0.079
Mn 0.500 0.500 0.250
Be 0.000 0.000 0.421 |
Below is a description of a material. | The chemical formula is: Co3O2F4.
The XRD pattern shows main peaks at: 28.0°(1.0), 35.4°(0.16), 35.9°(0.44), 39.8°(0.07), 40.9°(0.11), 41.4°(0.08), 54.2°(0.14), 55.0°(0.23), 58.0°(0.15), 61.3°(0.1), 65.2°(0.06), 68.4°(0.06), 69.0°(0.12), 70.0°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-42362 | 5.41 4.47 7.62
90 93 90
Co 0.333 0.457 0.821
Co 0.667 0.543 0.179
Co 0.000 0.500 0.500
Co 0.500 0.000 0.500
Co 0.167 0.957 0.179
Co 0.833 0.043 0.821
O 0.541 0.200 0.718
O 0.041 0.300 0.718
O 0.459 0.800 0.282
O 0.959 0.700 0.282
F 0.873 0.213 0.072
F 0.771 0.764 0.599
F 0.127 0.787 0.928
F 0.271 0.736 0.599
F 0.627 0.... |
Below is a description of a material. | The chemical formula is: Na4SrU3O12.
The XRD pattern shows main peaks at: 14.5°(0.15), 20.5°(1.0), 29.1°(0.92), 35.9°(0.14), 41.7°(0.32), 46.9°(0.45), 51.7°(0.39), 60.4°(0.21), 64.5°(0.21), 68.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-148212 | 7.51 7.51 7.51
109 109 109
Na 0.500 0.500 0.500
Na 0.000 0.000 0.500
Na 0.000 0.500 0.000
Na 0.500 0.000 -0.000
Sr 0.000 0.000 0.000
U 0.000 0.500 0.500
U 0.500 0.000 0.500
U 0.500 0.500 0.000
O 0.725 0.000 0.725
O 0.275 0.000 0.275
O 0.000 0.725 0.725
O 0.000 0.275 0.275
O 0.250 0.750 0.500
O 0.500 0.250 0.750
O 0.750... |
Below is a description of a material. | The chemical formula is: LuB2.
The XRD pattern shows main peaks at: 23.9°(0.46), 31.9°(0.7), 40.3°(1.0), 49.0°(0.1), 56.9°(0.19), 59.7°(0.25), 62.6°(0.21), 66.8°(0.1), 72.0°(0.16), 78.3°(0.15), 85.7°(0.11), 87.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1735 | 3.23 3.23 3.72
90 90 120
Lu 0.000 0.000 0.000
B 0.667 0.333 0.500
B 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: TeAsRh.
The XRD pattern shows main peaks at: 24.3°(0.35), 28.2°(0.13), 40.3°(1.0), 47.6°(0.18), 58.3°(0.16), 64.1°(0.07), 73.2°(0.35), 87.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75489 | 4.48 4.48 4.48
60 60 60
Te 0.000 0.000 0.000
As 0.500 0.500 0.500
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: NbCoTe2.
The XRD pattern shows main peaks at: 12.0°(1.0), 24.1°(0.15), 28.0°(0.39), 29.1°(0.78), 29.7°(0.71), 30.6°(0.24), 35.8°(0.26), 36.4°(0.16), 37.3°(0.89), 38.2°(0.14), 38.7°(0.33), 39.2°(0.12), 42.8°(0.18), 44.0°(0.33), 45.2°(0.26), 46.4°(0.41), 50.3°(0.32), 50.6°(0.2), 51.5°(0.17), 55.1... | JVASP-12034 | 6.36 7.84 8.27
116 90 90
Nb 0.516 0.805 0.514
Nb 0.484 0.195 0.486
Nb 0.016 0.695 0.486
Nb 0.984 0.305 0.514
Co 0.146 0.059 0.612
Co 0.646 0.441 0.388
Co 0.354 0.559 0.612
Co 0.854 0.941 0.388
Te 0.745 0.636 0.728
Te 0.251 0.408 0.817
Te 0.751 0.092 0.183
Te 0.245 0.864 0.272
Te 0.249 0.908 0.817
Te 0.749 0.592 0.183
T... |
Below is a description of a material. | The chemical formula is: Li2Mn3CuO8.
The XRD pattern shows main peaks at: 18.6°(0.84), 21.7°(0.45), 30.7°(0.48), 36.1°(0.25), 36.6°(1.0), 38.3°(0.11), 44.3°(0.49), 58.3°(0.28), 64.0°(0.35), 64.9°(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42516 | 5.82 5.82 5.82
59 59 59
Li 0.120 0.120 0.120
Li 0.498 0.498 0.498
Mn 0.004 0.500 0.500
Mn 0.500 0.004 0.500
Mn 0.500 0.500 0.004
Cu 0.883 0.883 0.883
O 0.262 0.262 0.262
O 0.250 0.250 0.711
O 0.250 0.711 0.250
O 0.711 0.250 0.250
O 0.292 0.746 0.746
O 0.746 0.292 0.746
O 0.746 0.746 0.292
O 0.740 0.740 0.740 |
Below is a description of a material. | The chemical formula is: Ce2Al3GaPd4.
The XRD pattern shows main peaks at: 22.2°(0.07), 26.4°(0.09), 27.0°(0.13), 29.0°(0.11), 30.3°(0.19), 33.6°(0.51), 34.0°(1.0), 35.4°(0.07), 41.4°(0.6), 46.4°(0.1), 49.6°(0.25), 54.3°(0.29), 55.6°(0.07), 60.0°(0.2), 66.5°(0.19), 70.8°(0.24), 81.5°(0.05), 85.2°(0.08).
Generate atomic... | JVASP-105538 | 4.36 4.36 10.14
90 90 90
Ce 0.500 0.000 0.251
Ce 0.000 0.500 0.749
Al 0.000 0.000 0.500
Al 0.500 0.000 0.877
Al 0.000 0.500 0.123
Ga 0.500 0.500 0.500
Pd 0.500 0.500 0.000
Pd 0.000 0.000 0.000
Pd 0.500 0.000 0.633
Pd 0.000 0.500 0.367 |
Below is a description of a material. | The chemical formula is: TiB2Mo.
The XRD pattern shows main peaks at: 21.0°(0.31), 29.0°(0.12), 30.0°(0.55), 36.1°(0.83), 42.2°(1.0), 42.8°(0.85), 52.5°(0.37), 57.9°(0.15), 60.1°(0.13), 68.6°(0.1), 70.0°(0.34), 73.9°(0.08), 74.6°(0.09), 76.5°(0.27), 81.9°(0.09), 86.0°(0.09), 88.2°(0.09).
Generate atomic structure descr... | JVASP-103410 | 4.52 4.52 3.08
90 90 138
Ti 0.852 0.148 0.000
B 0.442 0.558 0.500
B 0.559 0.441 0.000
Mo 0.147 0.853 0.500 |
Below is a description of a material. | The chemical formula is: Zr2Be17.
The XRD pattern shows main peaks at: 15.8°(0.57), 21.2°(0.26), 23.7°(0.97), 24.3°(0.32), 28.6°(0.22), 32.0°(0.12), 34.2°(1.0), 35.5°(0.16), 41.6°(0.35), 43.1°(0.14), 48.4°(0.28), 48.8°(0.53), 49.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-20779 | 5.68 5.68 5.68
82 82 82
Zr 0.837 0.837 0.837
Zr 0.163 0.163 0.163
Be 0.842 0.842 0.340
Be 0.842 0.340 0.842
Be 0.340 0.842 0.842
Be 0.660 0.158 0.158
Be 0.158 0.158 0.660
Be 0.158 0.660 0.158
Be 0.786 0.500 0.214
Be 0.404 0.404 0.404
Be 0.214 0.500 0.786
Be 0.500 0.786 0.214
Be 0.786 0.214 0.500
Be 0.500 0.000 0.500
Be... |
Below is a description of a material. | The chemical formula is: Y3Br.
The XRD pattern shows main peaks at: 27.8°(0.15), 28.2°(0.29), 30.5°(0.43), 33.3°(0.34), 33.7°(1.0), 36.4°(0.14), 36.9°(0.11), 38.5°(0.34), 43.2°(0.11), 46.7°(0.1), 49.4°(0.12), 50.3°(0.14), 50.9°(0.1), 52.8°(0.07), 60.0°(0.12), 60.7°(0.23), 61.7°(0.1), 70.1°(0.13), 83.7°(0.07), 84.3°(0.0... | JVASP-185241 | 6.16 6.16 3.63
107 107 106
Y 0.720 0.119 0.420
Y 0.119 0.720 0.420
Y 0.514 0.514 0.014
Br 0.156 0.156 0.157 |
Below is a description of a material. | The chemical formula is: MgIn2Pd.
The XRD pattern shows main peaks at: 20.0°(0.13), 22.2°(0.07), 28.4°(0.08), 30.1°(0.08), 36.4°(1.0), 40.6°(0.4), 45.3°(0.14), 58.8°(0.13), 62.5°(0.21), 71.1°(0.29), 77.2°(0.11), 77.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178923 | 4.44 4.44 4.00
90 90 90
Mg 0.000 -0.000 0.500
In 0.500 0.000 0.000
In 0.000 0.500 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaNa2Ca.
The XRD pattern shows main peaks at: 10.0°(0.25), 20.1°(0.42), 22.5°(0.25), 28.5°(1.0), 30.3°(0.12), 35.2°(0.12), 40.8°(0.2), 42.1°(0.06), 45.9°(0.2), 47.1°(0.07), 50.6°(0.39), 59.1°(0.13), 63.1°(0.08), 66.9°(0.12), 81.4°(0.12).
Generate atomic structure description with lattice length... | JVASP-69359 | 4.42 4.42 8.85
90 90 90
Ba 0.500 0.500 0.000
Na 0.000 0.000 0.724
Na 0.000 0.000 0.276
Ca 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CrS2.
The XRD pattern shows main peaks at: 13.7°(1.0), 34.9°(0.49), 41.0°(0.63), 47.2°(0.27), 56.8°(0.06), 58.7°(0.17), 60.1°(0.19), 75.3°(0.09), 87.3°(0.11), 89.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8285 | 6.73 6.73 6.73
26 26 26
Cr 0.000 0.000 0.000
S 0.591 0.591 0.591
S 0.409 0.409 0.409 |
Below is a description of a material. | The chemical formula is: Ba2PrSnO6.
The XRD pattern shows main peaks at: 28.6°(0.99), 29.0°(1.0), 41.2°(0.57), 51.0°(0.46), 51.7°(0.21), 59.3°(0.18), 60.2°(0.19), 67.4°(0.18), 68.0°(0.2), 74.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109792 | 6.15 6.15 6.15
60 60 60
Ba 0.752 0.752 0.752
Ba 0.248 0.248 0.248
Pr 0.500 0.500 0.500
Sn 0.000 0.000 0.000
O 0.293 0.177 0.769
O 0.177 0.769 0.293
O 0.769 0.293 0.177
O 0.707 0.823 0.231
O 0.823 0.231 0.707
O 0.231 0.707 0.823 |
Below is a description of a material. | The chemical formula is: SrCN.
The XRD pattern shows main peaks at: 21.3°(1.0), 24.0°(0.92), 32.2°(0.88), 42.1°(0.45), 43.3°(0.15), 47.7°(0.63), 49.1°(0.14), 50.1°(0.29), 54.0°(0.22), 62.0°(0.28), 66.6°(0.13), 67.5°(0.12), 70.8°(0.22), 72.5°(0.09), 81.0°(0.13), 82.8°(0.15).
Generate atomic structure description with la... | JVASP-117922 | 4.29 4.29 4.18
90 90 120
Sr 0.667 0.333 0.000
C 0.000 0.000 0.000
N 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Te2Mo.
The XRD pattern shows main peaks at: 12.6°(0.47), 25.3°(0.13), 28.0°(0.05), 28.7°(0.31), 31.7°(1.0), 34.0°(0.19), 34.8°(0.65), 38.1°(0.26), 40.2°(0.19), 41.0°(0.1), 43.5°(0.2), 50.6°(0.24), 51.9°(0.15), 54.0°(0.08), 58.3°(0.05), 60.4°(0.08), 63.5°(0.06), 66.1°(0.09), 85.0°(0.06).
Generat... | JVASP-8 | 3.53 6.37 14.10
90 90 90
Te 0.000 0.831 0.655
Te 0.500 0.169 0.155
Te 0.000 0.674 0.111
Te 0.500 0.326 0.611
Te 0.000 0.326 0.861
Te 0.500 0.674 0.361
Te 0.000 0.179 0.404
Te 0.500 0.821 0.904
Mo 0.000 0.573 0.500
Mo 0.500 0.427 0.000
Mo 0.000 0.068 0.015
Mo 0.500 0.932 0.515 |
Below is a description of a material. | The chemical formula is: KScW2O8.
The XRD pattern shows main peaks at: 21.5°(1.0), 25.1°(0.1), 30.6°(0.42), 37.7°(0.13), 39.9°(0.09), 42.2°(0.17), 43.9°(0.13), 49.3°(0.24), 53.0°(0.07), 54.3°(0.08), 61.1°(0.12), 63.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133354 | 5.85 5.85 7.09
90 90 120
K 0.000 0.000 0.000
Sc 0.000 0.000 0.500
W 0.333 0.667 0.239
W 0.667 0.333 0.761
O 0.164 0.836 0.321
O 0.836 0.164 0.679
O 0.164 0.328 0.321
O 0.836 0.672 0.679
O 0.672 0.836 0.321
O 0.328 0.164 0.679
O 0.333 0.667 -0.009
O 0.667 0.333 0.009 |
Below is a description of a material. | The chemical formula is: AgPt.
The XRD pattern shows main peaks at: 18.6°(0.15), 37.7°(0.42), 39.1°(1.0), 45.0°(0.74), 64.6°(0.25), 66.5°(0.22), 77.3°(0.15), 79.0°(0.28), 79.9°(0.13), 83.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171781 | 2.81 2.81 5.04
73 90 119
Ag 0.000 0.000 -0.000
Pt 0.500 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: Pa3Sb4.
The XRD pattern shows main peaks at: 23.8°(0.3), 30.9°(1.0), 36.7°(0.72), 44.2°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-23358 | 7.93 7.93 7.93
109 109 109
Pa 0.750 0.875 0.125
Pa 0.625 0.375 0.250
Pa 0.875 0.125 0.750
Pa 0.125 0.750 0.875
Pa 0.375 0.250 0.625
Pa 0.250 0.625 0.375
Sb 0.658 0.658 0.658
Sb 0.342 0.500 0.000
Sb 0.500 -0.000 0.342
Sb -0.000 0.342 0.500
Sb 0.500 -0.000 0.842
Sb -0.000 0.842 0.500
Sb 0.158 0.158 0.158
Sb 0.842 0.500 0... |
Below is a description of a material. | The chemical formula is: NeCa3.
The XRD pattern shows main peaks at: 16.2°(0.05), 28.3°(1.0), 32.8°(0.49), 47.0°(0.3), 55.8°(0.37), 58.5°(0.1), 75.9°(0.13), 78.2°(0.11), 87.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129870 | 5.46 5.46 5.46
90 90 90
Ne 0.000 0.000 0.000
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Ca 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: B2MoRu.
The XRD pattern shows main peaks at: 24.4°(0.24), 29.7°(0.45), 35.7°(0.49), 36.1°(0.76), 39.2°(1.0), 42.2°(0.92), 42.8°(0.62), 47.4°(0.38), 49.7°(0.33), 52.7°(0.25), 62.7°(0.17), 65.4°(0.14), 69.2°(0.1), 70.0°(0.41), 71.2°(0.2), 74.3°(0.11), 77.1°(0.09), 78.5°(0.27), 83.9°(0.15), 84.6°(... | JVASP-106380 | 2.97 4.58 6.01
90 90 90
B 0.000 0.634 0.529
B 0.000 0.366 0.029
B 0.500 0.830 0.473
B 0.500 0.170 0.973
Mo 0.000 0.120 0.679
Mo 0.000 0.880 0.179
Ru 0.500 0.373 0.318
Ru 0.500 0.627 0.818 |
Below is a description of a material. | The chemical formula is: VCu3O4.
The XRD pattern shows main peaks at: 34.1°(1.0), 39.4°(0.16), 40.0°(0.09), 56.9°(0.14), 57.4°(0.26), 68.0°(0.22), 68.9°(0.11), 71.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-89270 | 4.58 4.58 5.55
114 114 90
V 0.000 0.000 0.000
Cu 0.250 0.750 0.500
Cu 0.500 0.500 0.000
Cu 0.750 0.250 0.500
O 0.111 0.111 0.772
O 0.339 0.889 0.228
O 0.889 0.339 0.228
O 0.661 0.661 0.772 |
Below is a description of a material. | The chemical formula is: BaPbF2.
The XRD pattern shows main peaks at: 12.2°(0.07), 24.5°(0.34), 26.8°(1.0), 33.9°(0.43), 34.5°(0.15), 42.3°(0.35), 44.6°(0.23), 48.7°(0.14), 51.2°(0.07), 55.3°(0.16), 56.5°(0.32), 61.1°(0.06), 62.1°(0.09), 68.2°(0.14), 71.4°(0.05), 72.7°(0.06), 76.8°(0.06), 77.8°(0.1), 81.5°(0.07), 86.7°... | JVASP-117594 | 3.74 3.74 7.25
90 90 90
Ba 0.500 0.500 0.476
Pb 0.000 0.000 0.921
F 0.000 0.000 0.465
F 0.500 0.500 0.147 |
Below is a description of a material. | The chemical formula is: LiMnF6.
The XRD pattern shows main peaks at: 20.2°(0.38), 22.2°(0.83), 25.1°(1.0), 34.6°(0.17), 40.4°(0.09), 42.5°(0.85), 51.5°(0.16), 56.5°(0.38), 66.6°(0.19), 75.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48590 | 4.86 5.21 4.86
117 60 117
Li 0.500 0.500 0.500
Mn 0.000 0.000 0.000
F 0.232 0.765 0.633
F 0.367 0.235 0.100
F 0.100 0.235 0.768
F 0.900 0.765 0.232
F 0.633 0.765 0.900
F 0.768 0.235 0.367 |
Below is a description of a material. | The chemical formula is: LiZn2.
The XRD pattern shows main peaks at: 21.1°(0.5), 27.9°(0.62), 31.7°(0.39), 39.8°(1.0), 41.5°(0.92), 43.0°(0.11), 44.3°(0.78), 45.5°(0.26), 53.0°(0.21), 60.1°(0.14), 62.1°(0.13), 66.7°(0.11), 71.4°(0.33), 77.4°(0.27), 80.6°(0.23), 85.9°(0.1).
Generate atomic structure description with lat... | JVASP-178972 | 4.79 2.99 3.46
89 68 71
Li 0.084 0.828 0.960
Zn 0.413 0.164 0.295
Zn 0.755 0.492 0.624 |
Below is a description of a material. | The chemical formula is: CdNi3C.
The XRD pattern shows main peaks at: 32.8°(0.1), 40.5°(1.0), 47.1°(0.51), 68.9°(0.31), 83.1°(0.33), 87.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106651 | 3.86 3.86 3.86
90 90 90
Cd 0.500 0.500 0.500
Ni 0.500 0.000 0.000
Ni 0.000 0.500 0.000
Ni 0.000 0.000 0.500
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiNb2SnH.
The XRD pattern shows main peaks at: 21.5°(0.08), 29.6°(0.08), 36.8°(1.0), 40.7°(0.2), 43.8°(0.34), 61.4°(0.23), 63.7°(0.11), 71.6°(0.16), 75.9°(0.26), 78.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192900 | 4.13 4.13 4.43
90 90 90
H 0.000 0.000 -0.000
Nb 0.000 0.500 0.000
Nb 0.500 0.000 -0.000
Sn 0.500 0.500 0.500
Ti 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: YbNaCu2F8.
The XRD pattern shows main peaks at: 18.8°(0.63), 29.5°(1.0), 31.5°(0.16), 33.5°(0.2), 38.7°(0.24), 48.1°(0.18), 49.7°(0.36), 57.5°(0.29), 60.4°(0.12), 61.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171500 | 5.35 5.35 6.30
115 115 90
Na 0.500 0.500 0.000
Yb -0.000 0.000 0.000
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500
F 0.292 0.442 0.246
F 0.954 0.804 0.246
F 0.804 0.292 0.246
F 0.708 0.196 0.754
F 0.442 0.954 0.246
F 0.046 0.558 0.754
F 0.196 0.046 0.754
F 0.558 0.708 0.754 |
Below is a description of a material. | The chemical formula is: Te4Mo3WSe2S2.
The XRD pattern shows main peaks at: 2.5°(1.0), 5.0°(0.15), 12.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29183 | 3.40 3.40 35.55
89 90 119
Te 0.333 0.667 0.336
Te 0.333 0.666 0.712
Te 0.333 0.667 0.230
Te 0.333 0.667 0.607
Mo 0.333 0.667 0.089
Mo 0.667 0.333 0.283
Mo 0.667 0.333 0.660
W 0.333 0.667 0.471
Se 0.667 0.334 0.043
Se 0.667 0.333 0.135
S 0.667 0.333 0.429
S 0.667 0.333 0.514 |
Below is a description of a material. | The chemical formula is: CaTeO.
The XRD pattern shows main peaks at: 18.6°(1.0), 20.5°(0.22), 26.7°(0.26), 27.8°(0.21), 28.7°(0.21), 32.7°(0.31), 34.4°(0.27), 37.6°(0.19), 41.7°(0.15), 42.1°(0.21), 43.2°(0.06), 46.0°(0.23), 46.7°(0.11), 48.0°(0.1), 54.1°(0.08), 57.4°(0.12), 58.5°(0.06), 62.9°(0.06), 72.5°(0.05).
Genera... | JVASP-117987 | 4.34 6.25 4.78
90 90 50
Ca -0.037 -0.106 0.000
Te -0.095 0.434 0.000
O 0.361 0.006 0.000 |
Below is a description of a material. | The chemical formula is: Hf3O.
The XRD pattern shows main peaks at: 28.4°(0.06), 35.1°(0.45), 35.5°(1.0), 36.5°(0.37), 46.1°(0.09), 50.5°(0.09), 51.5°(0.29), 58.8°(0.1), 63.3°(0.22), 64.0°(0.09), 65.1°(0.21), 70.6°(0.19), 71.2°(0.1), 75.3°(0.09), 86.8°(0.08), 88.1°(0.06).
Generate atomic structure description with latt... | JVASP-186617 | 5.05 5.05 5.84
114 114 121
Hf 0.677 0.328 0.502
Hf 0.328 0.677 0.502
Hf 0.503 0.503 0.003
O 0.003 0.003 0.002 |
Below is a description of a material. | The chemical formula is: TbBaO3.
The XRD pattern shows main peaks at: 28.5°(1.0), 28.8°(0.55), 40.3°(0.15), 41.2°(0.26), 50.3°(0.23), 50.8°(0.4), 59.0°(0.18), 59.7°(0.07), 66.2°(0.09), 67.5°(0.14), 74.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-57704 | 6.20 6.20 6.26
119 119 90
Tb 0.000 0.000 0.000
Tb 0.500 0.500 0.000
Ba 0.750 0.250 0.500
Ba 0.250 0.750 0.500
O 0.691 0.191 -0.000
O 0.809 0.691 -0.000
O 0.191 0.309 0.000
O 0.309 0.809 0.000
O 0.250 0.250 0.500
O 0.750 0.750 0.500 |
Below is a description of a material. | The chemical formula is: ZnCo2O4.
The XRD pattern shows main peaks at: 18.9°(0.08), 31.1°(0.34), 36.6°(1.0), 38.3°(0.09), 44.5°(0.14), 58.9°(0.3), 64.8°(0.4).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9922 | 5.76 5.76 5.76
119 120 90
Zn 0.875 0.125 0.750
Zn 0.125 0.875 0.250
Co 0.500 0.500 0.500
Co -0.000 0.500 0.500
Co 0.500 -0.000 0.000
Co 0.500 0.500 -0.000
O 0.706 0.735 0.971
O 0.265 0.294 0.529
O 0.265 0.735 0.529
O 0.735 0.265 0.029
O 0.735 0.265 0.471
O 0.735 0.706 0.471
O 0.265 0.735 0.971
O 0.294 0.265 0.029 |
Below is a description of a material. | The chemical formula is: LiYS2.
The XRD pattern shows main peaks at: 16.7°(0.75), 22.8°(0.69), 28.4°(0.08), 32.4°(1.0), 33.8°(0.44), 36.7°(0.4), 41.1°(0.29), 46.5°(0.35), 47.5°(0.65), 49.8°(0.15), 52.4°(0.14), 58.7°(0.34), 62.3°(0.08), 63.8°(0.15), 67.9°(0.11), 77.3°(0.14), 78.0°(0.14), 80.3°(0.13), 87.0°(0.21), 89.2°(... | JVASP-50193 | 3.90 3.90 5.31
90 90 90
Li 0.500 0.500 0.500
Y 0.000 0.000 0.000
S 0.500 0.500 0.000
S 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ZnCoF3.
The XRD pattern shows main peaks at: 22.2°(0.08), 31.6°(1.0), 39.0°(0.07), 45.3°(0.49), 56.3°(0.38), 66.0°(0.26), 75.1°(0.15), 83.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114816 | 4.00 4.00 4.00
90 90 90
Zn 0.500 0.500 0.500
Co 0.000 0.000 0.000
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: NdCuO2.
The XRD pattern shows main peaks at: 15.5°(0.23), 29.4°(1.0), 31.2°(0.21), 34.6°(0.44), 38.1°(0.12), 48.6°(0.28), 50.9°(0.22), 57.8°(0.14), 58.9°(0.2), 61.0°(0.21), 73.0°(0.07), 81.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1489 | 6.13 6.13 6.13
35 35 35
Nd 0.500 0.500 0.500
Cu 0.000 0.000 0.000
O 0.894 0.894 0.894
O 0.106 0.106 0.106 |
Below is a description of a material. | The chemical formula is: LiCeSn.
The XRD pattern shows main peaks at: 26.8°(1.0), 38.2°(0.77), 47.3°(0.29), 55.2°(0.15), 62.4°(0.38), 69.1°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7727 | 4.71 4.71 4.71
60 59 60
Li 0.250 0.250 0.250
Ce 0.500 0.500 0.500
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnPd.
The XRD pattern shows main peaks at: 23.4°(0.12), 34.2°(0.08), 41.9°(1.0), 47.9°(0.16), 49.2°(0.3), 71.1°(0.19), 72.2°(0.08), 85.1°(0.11), 87.1°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14872 | 3.80 3.70 3.70
90 90 90
Mn 0.000 0.000 0.000
Mn 0.000 0.500 0.500
Pd 0.500 0.000 0.500
Pd 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: SrNdNiO4.
The XRD pattern shows main peaks at: 14.5°(0.09), 18.0°(0.06), 22.0°(0.09), 24.4°(0.16), 29.3°(0.11), 32.2°(1.0), 33.2°(0.75), 44.0°(0.23), 44.8°(0.29), 47.7°(0.43), 56.9°(0.08), 58.7°(0.33), 60.7°(0.05), 66.9°(0.11), 67.3°(0.11), 69.7°(0.07), 78.9°(0.08), 79.5°(0.09), 80.6°(0.09).
Ge... | JVASP-117369 | 6.67 6.67 5.40
90 90 132
Sr 0.894 0.106 0.250
Sr 0.106 0.894 0.750
Nd 0.383 0.617 0.750
Nd 0.617 0.383 0.250
Ni 0.251 0.749 0.250
Ni 0.749 0.251 0.750
O 0.579 0.421 0.750
O 0.092 0.908 0.250
O 0.421 0.579 0.250
O 0.908 0.092 0.750
O -0.000 0.500 0.000
O 0.500 -0.000 0.500
O -0.000 0.500 0.500
O 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: PrUN2.
The XRD pattern shows main peaks at: 17.7°(0.06), 30.7°(1.0), 35.6°(0.51), 51.3°(0.38), 60.9°(0.34), 64.0°(0.17), 75.3°(0.06), 83.8°(0.15), 86.2°(0.13), 86.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104703 | 3.57 3.57 5.02
90 90 90
Pr 0.000 0.000 0.500
U 0.500 0.500 0.000
N 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HoCu2.
The XRD pattern shows main peaks at: 24.3°(0.2), 35.1°(0.24), 36.3°(1.0), 39.4°(0.09), 42.8°(0.35), 54.6°(0.05), 56.6°(0.05), 57.2°(0.17), 59.4°(0.05), 60.7°(0.08), 61.5°(0.06), 65.4°(0.06), 70.1°(0.13), 71.8°(0.08), 73.8°(0.09), 79.3°(0.06), 81.2°(0.05).
Generate atomic structure descri... | JVASP-149116 | 5.40 5.40 5.40
133 102 94
Ho 0.792 0.542 0.250
Ho 0.208 0.458 0.750
Cu 0.212 0.165 0.047
Cu 0.617 0.165 0.453
Cu 0.383 0.835 0.547
Cu 0.788 0.835 0.953 |
Below is a description of a material. | The chemical formula is: Ba2ScTaO6.
The XRD pattern shows main peaks at: 18.5°(0.18), 30.5°(1.0), 43.7°(0.31), 54.2°(0.38), 63.5°(0.19), 72.1°(0.18), 80.3°(0.06), 88.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108014 | 5.86 5.86 5.86
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Sc 0.500 0.500 0.500
Ta 0.000 0.000 0.000
O 0.757 0.243 0.243
O 0.243 0.757 0.757
O 0.243 0.757 0.243
O 0.757 0.243 0.757
O 0.243 0.243 0.757
O 0.757 0.757 0.243 |
Below is a description of a material. | The chemical formula is: SnTeO.
The XRD pattern shows main peaks at: 25.7°(0.11), 27.8°(0.76), 29.1°(1.0), 29.6°(0.66), 37.6°(0.15), 40.7°(0.56), 41.5°(0.45), 42.0°(0.54), 48.3°(0.14), 49.4°(0.13), 50.8°(0.18), 52.8°(0.1), 58.4°(0.15), 59.7°(0.21), 60.4°(0.11), 61.5°(0.17), 65.7°(0.13), 67.7°(0.13), 68.3°(0.11), 68.7°(... | JVASP-115340 | 3.47 7.20 3.07
90 90 117
Sn -0.051 0.249 0.000
Te 0.803 0.711 0.000
O 0.248 0.040 0.000 |
Below is a description of a material. | The chemical formula is: KCoN.
The XRD pattern shows main peaks at: 16.4°(0.89), 18.5°(0.57), 27.3°(0.14), 28.9°(0.16), 30.6°(0.26), 31.1°(1.0), 31.8°(0.25), 34.7°(0.24), 37.5°(0.1), 39.0°(0.49), 40.0°(0.12), 40.7°(0.08), 42.5°(0.21), 52.6°(0.18), 53.2°(0.24), 55.5°(0.1), 56.5°(0.11), 59.8°(0.1), 62.4°(0.23), 63.6°(0.1... | JVASP-164912 | 9.60 3.48 6.53
90 90 90
K 0.678 0.250 0.041
K 0.178 0.250 0.459
K 0.322 0.750 0.959
K 0.822 0.750 0.541
Co 0.524 0.250 0.613
Co 0.024 0.250 0.887
Co 0.476 0.750 0.387
Co 0.976 0.750 0.113
N 0.962 0.250 0.170
N 0.462 0.250 0.330
N 0.038 0.750 0.830
N 0.538 0.750 0.670 |
Below is a description of a material. | The chemical formula is: LiSi2NiO6.
The XRD pattern shows main peaks at: 16.1°(0.06), 19.1°(0.18), 25.1°(1.0), 37.2°(0.05), 38.0°(0.08), 42.3°(0.05), 47.3°(0.16), 54.8°(0.07), 64.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-46868 | 5.35 5.38 5.50
89 90 119
Li 0.000 -0.000 0.000
Si 0.000 0.500 0.668
Si 0.500 0.500 0.332
Ni 0.500 0.000 -0.000
O 0.152 0.788 0.837
O 0.241 0.483 0.500
O 0.636 0.788 0.163
O 0.364 0.212 0.163
O 0.759 0.517 0.500
O 0.848 0.212 0.837 |
Below is a description of a material. | The chemical formula is: KO2.
The XRD pattern shows main peaks at: 26.7°(0.47), 32.7°(1.0), 42.7°(0.39), 47.0°(0.45), 54.8°(0.17), 68.6°(0.21), 75.2°(0.11), 78.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20218 | 3.87 3.87 4.32
116 116 90
K 0.000 0.000 0.000
O 0.601 0.601 0.203
O 0.399 0.399 0.797 |
Below is a description of a material. | The chemical formula is: CeAs12Os4.
The XRD pattern shows main peaks at: 20.5°(0.53), 29.2°(1.0), 32.7°(0.88), 36.0°(0.18), 39.0°(0.42), 41.8°(0.18), 47.0°(0.8), 51.8°(0.92), 54.1°(0.33), 60.6°(0.08), 62.6°(0.07), 68.6°(0.32), 72.5°(0.16), 74.4°(0.13), 80.0°(0.15), 85.5°(0.09).
Generate atomic structure description wit... | JVASP-63515 | 7.49 7.49 7.49
109 109 109
Ce 0.000 0.000 0.000
As 0.149 0.803 0.654
As 0.803 0.654 0.149
As 0.506 0.654 0.851
As 0.494 0.346 0.149
As 0.346 0.149 0.494
As 0.197 0.346 0.851
As 0.654 0.149 0.803
As 0.654 0.851 0.506
As 0.851 0.197 0.346
As 0.149 0.494 0.346
As 0.851 0.506 0.654
As 0.346 0.851 0.197
Os 0.500 0.500 0.500... |
Below is a description of a material. | The chemical formula is: In3Cl.
The XRD pattern shows main peaks at: 21.5°(0.15), 26.9°(0.06), 30.0°(0.3), 31.1°(0.21), 34.7°(1.0), 43.8°(0.17), 55.4°(0.17), 56.4°(0.24), 64.3°(0.2), 67.0°(0.12), 83.0°(0.07), 88.3°(0.09), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-109044 | 6.63 6.63 5.95
90 90 120
In 0.167 0.335 0.250
In 0.665 0.833 0.250
In 0.167 0.833 0.250
In 0.833 0.665 0.750
In 0.335 0.167 0.750
In 0.833 0.167 0.750
Cl 0.333 0.667 0.750
Cl 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: LuNi5.
The XRD pattern shows main peaks at: 22.5°(0.08), 31.2°(0.6), 37.4°(0.37), 43.4°(0.35), 44.1°(1.0), 45.8°(0.28), 60.6°(0.18), 63.6°(0.17), 65.0°(0.23), 72.1°(0.24), 79.7°(0.15), 83.6°(0.15), 85.4°(0.07), 88.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-7712 | 4.81 4.81 3.96
90 90 119
Lu 0.000 0.000 0.000
Ni 0.500 0.500 0.500
Ni 0.667 0.333 0.000
Ni 0.333 0.667 0.000
Ni 0.500 -0.000 0.500
Ni -0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TbAg3.
The XRD pattern shows main peaks at: 36.0°(1.0), 40.2°(0.38), 44.8°(0.15), 58.1°(0.13), 61.7°(0.21), 70.3°(0.27), 76.2°(0.11), 76.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37523 | 5.14 5.14 5.14
128 128 76
Tb 0.000 0.000 0.000
Ag 0.750 0.250 0.500
Ag 0.250 0.750 0.500
Ag 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: YZnCuP2.
The XRD pattern shows main peaks at: 29.3°(1.0), 37.9°(0.73), 41.4°(0.13), 45.6°(0.59), 49.4°(0.17), 55.1°(0.15), 60.8°(0.16), 63.3°(0.2), 69.5°(0.06), 74.3°(0.12), 78.1°(0.08), 79.2°(0.15), 84.4°(0.08), 87.2°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-105345 | 3.98 3.98 6.55
90 90 120
Y 0.333 0.667 0.984
Zn 0.000 0.000 0.375
Cu 0.667 0.333 0.644
P 0.667 0.333 0.252
P 0.000 0.000 0.745 |
Below is a description of a material. | The chemical formula is: Ti2CoIr.
The XRD pattern shows main peaks at: 25.3°(0.33), 29.3°(0.27), 41.9°(1.0), 49.6°(0.17), 51.9°(0.07), 60.8°(0.15), 66.9°(0.07), 68.9°(0.09), 76.5°(0.3), 82.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41695 | 4.31 4.31 4.31
60 60 60
Ti 0.000 0.000 0.000
Ti 0.500 0.500 0.500
Co 0.250 0.250 0.250
Ir 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Li3Mn2Si2O8.
The XRD pattern shows main peaks at: 21.8°(1.0), 22.3°(0.85), 25.2°(0.26), 27.0°(0.08), 27.7°(0.18), 28.8°(0.16), 32.3°(0.33), 32.9°(0.5), 34.8°(0.87), 37.3°(0.12), 37.8°(0.11), 42.5°(0.11), 45.1°(0.08), 46.8°(0.12), 48.2°(0.14), 56.8°(0.16), 60.4°(0.23), 61.6°(0.26), 67.6°(0.09), ... | JVASP-142171 | 5.17 5.17 6.49
88 88 86
Li 0.188 0.193 0.755
Li 0.694 0.306 -0.000
Li 0.807 0.812 0.245
Mn 0.191 0.169 0.267
Mn 0.832 0.809 0.733
Si 0.326 0.674 0.000
Si 0.663 0.337 0.500
O 0.186 0.809 0.203
O 0.191 0.814 0.797
O 0.296 0.356 0.008
O 0.353 0.288 0.505
O 0.644 0.704 0.992
O 0.712 0.647 0.495
O 0.797 0.202 0.289
O 0.798 ... |
Below is a description of a material. | The chemical formula is: SiPt2.
The XRD pattern shows main peaks at: 27.2°(0.23), 36.9°(1.0), 40.3°(0.16), 42.0°(0.19), 48.0°(0.26), 50.2°(0.12), 58.0°(0.06), 62.0°(0.11), 64.4°(0.07), 67.5°(0.1), 71.2°(0.06), 72.0°(0.15), 77.8°(0.11), 82.1°(0.06), 85.5°(0.09).
Generate atomic structure description with lattice lengths... | JVASP-35269 | 6.57 6.57 3.63
90 90 119
Si 0.333 0.667 0.000
Si 0.667 0.333 0.000
Si 0.000 0.000 0.500
Pt 0.623 -0.000 0.500
Pt -0.000 0.623 0.500
Pt 0.377 0.377 0.500
Pt 0.718 0.718 0.000
Pt -0.000 0.282 0.000
Pt 0.282 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Pr3Si3Ni.
The XRD pattern shows main peaks at: 21.0°(0.14), 25.3°(0.07), 26.5°(0.48), 29.6°(0.18), 31.8°(1.0), 32.2°(0.6), 36.3°(0.21), 41.5°(0.38), 44.8°(0.19), 50.0°(0.19), 50.8°(0.24), 51.9°(0.08), 54.7°(0.07), 56.3°(0.22), 62.8°(0.13), 69.9°(0.06).
Generate atomic structure description with... | JVASP-101129 | 9.52 9.52 9.52
155 153 36
Pr 0.000 0.000 -0.000
Pr 0.815 0.315 0.500
Pr 0.181 0.681 0.500
Si 0.634 0.134 0.500
Si 0.360 0.860 0.500
Si 0.442 0.442 0.000
Ni 0.568 0.568 0.000 |
Below is a description of a material. | The chemical formula is: MgCrF6.
The XRD pattern shows main peaks at: 20.0°(0.08), 21.6°(0.19), 24.5°(1.0), 34.0°(0.15), 41.5°(0.42), 50.3°(0.19), 55.3°(0.31), 58.1°(0.07), 63.4°(0.05), 64.6°(0.13), 71.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22576 | 5.30 5.30 5.30
56 56 56
Mg 0.500 0.500 0.500
Cr 0.000 0.000 0.000
F 0.359 0.118 0.762
F 0.118 0.762 0.359
F 0.238 0.641 0.882
F 0.882 0.238 0.641
F 0.641 0.882 0.238
F 0.762 0.359 0.118 |
Below is a description of a material. | The chemical formula is: LiGe2Ir.
The XRD pattern shows main peaks at: 25.0°(0.71), 41.4°(1.0), 49.0°(0.35), 60.0°(0.17), 66.0°(0.12), 75.5°(0.34), 81.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104587 | 4.36 4.36 4.36
60 59 60
Li 0.000 0.000 0.000
Ge 0.250 0.250 0.250
Ge 0.750 0.750 0.750
Ir 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Y3As.
The XRD pattern shows main peaks at: 33.2°(1.0), 34.4°(0.23), 40.4°(0.27), 54.1°(0.24), 58.5°(0.09), 60.9°(0.15), 69.0°(0.2), 69.7°(0.11), 86.5°(0.06), 89.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185517 | 4.46 4.46 6.09
111 111 90
Y 0.250 0.750 0.500
Y 0.750 0.250 0.500
Y 0.500 0.500 -0.000
As 0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Er2CuGe4O12.
The XRD pattern shows main peaks at: 12.2°(0.49), 21.7°(0.37), 22.6°(0.26), 25.3°(0.46), 27.6°(0.18), 28.2°(1.0), 29.0°(0.12), 30.2°(0.48), 30.8°(0.1), 31.5°(0.61), 34.6°(0.41), 35.6°(0.1), 36.8°(0.37), 37.3°(0.21), 49.9°(0.22), 52.5°(0.23), 56.8°(0.09), 58.2°(0.13), 60.0°(0.1), 63... | JVASP-154804 | 7.17 7.87 4.95
87 102 112
Er 0.232 0.453 0.049
Er 0.768 0.547 0.951
Cu 0.000 0.000 0.000
Ge 0.382 0.206 0.583
Ge 0.618 0.794 0.417
Ge 0.164 0.776 0.540
Ge 0.836 0.224 0.460
O 0.577 0.598 0.220
O 0.423 0.402 0.780
O 0.661 0.291 0.599
O 0.339 0.709 0.401
O 0.691 0.011 0.260
O 0.983 0.797 0.252
O 0.017 0.203 0.748
O 0.065... |
Below is a description of a material. | The chemical formula is: NaAsS2.
The XRD pattern shows main peaks at: 15.4°(0.65), 21.4°(0.57), 22.1°(0.84), 27.5°(0.19), 31.0°(0.83), 31.3°(1.0), 31.9°(0.91), 34.2°(0.12), 38.0°(0.14), 38.7°(0.2), 43.6°(0.14), 45.2°(0.6), 45.6°(0.32), 49.3°(0.15), 50.1°(0.23), 50.7°(0.07), 51.3°(0.11), 56.7°(0.28), 59.9°(0.15), 66.6°(... | JVASP-154668 | 11.45 5.62 5.78
90 87 90
Na 0.124 0.260 0.503
Na 0.376 0.760 0.497
Na 0.876 0.740 0.497
Na 0.624 0.240 0.503
As 0.146 0.749 0.066
As 0.354 0.249 0.934
As 0.854 0.251 0.934
As 0.646 0.751 0.066
S 0.126 0.760 0.448
S 0.374 0.260 0.552
S 0.874 0.240 0.552
S 0.626 0.740 0.448
S 0.151 0.324 0.999
S 0.349 0.824 0.001
S 0.849... |
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