instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: Ba4SnSb.
The XRD pattern shows main peaks at: 15.5°(0.08), 25.4°(0.22), 29.9°(1.0), 31.3°(0.45), 36.3°(0.07), 44.8°(0.1), 47.7°(0.37), 52.3°(0.31), 61.4°(0.13), 62.2°(0.19), 71.3°(0.05), 73.5°(0.22), 84.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64068 | 7.00 7.00 7.00
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Sn 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4LiSb.
The XRD pattern shows main peaks at: 15.1°(0.48), 17.4°(0.07), 24.8°(0.09), 29.1°(1.0), 30.5°(0.6), 35.3°(0.19), 38.6°(0.13), 39.6°(0.05), 46.4°(0.37), 50.8°(0.35), 53.3°(0.11), 59.6°(0.13), 60.4°(0.28), 65.6°(0.06), 71.2°(0.23), 74.7°(0.05), 82.1°(0.07), 82.7°(0.05).
Generate atomic s... | JVASP-64472 | 7.19 7.19 7.19
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Li 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4NiSe.
The XRD pattern shows main peaks at: 15.8°(0.34), 26.0°(0.12), 30.5°(1.0), 31.9°(0.63), 37.0°(0.16), 40.5°(0.1), 45.8°(0.05), 48.7°(0.35), 53.4°(0.37), 56.0°(0.07), 62.8°(0.13), 63.6°(0.26), 75.2°(0.23), 78.9°(0.06), 86.9°(0.08), 87.6°(0.06).
Generate atomic structure description with ... | JVASP-64027 | 6.86 6.86 6.86
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
Ni 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HgSb2O6.
The XRD pattern shows main peaks at: 26.4°(1.0), 33.4°(0.39), 36.5°(0.08), 43.0°(0.27), 50.3°(0.39), 55.5°(0.27), 59.7°(0.15), 70.2°(0.08), 72.0°(0.09), 76.3°(0.11), 80.0°(0.09), 81.7°(0.09), 87.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-23437 | 5.37 5.37 4.92
90 90 120
Hg 0.000 0.000 0.000
Sb 0.333 0.667 0.500
Sb 0.667 0.333 0.500
O 0.000 0.628 0.723
O -0.000 0.372 0.277
O 0.372 0.372 0.723
O 0.628 0.628 0.277
O 0.372 -0.000 0.277
O 0.628 0.000 0.723 |
Below is a description of a material. | The chemical formula is: CeNiAsO.
The XRD pattern shows main peaks at: 25.0°(0.08), 31.7°(1.0), 33.7°(0.18), 39.1°(0.31), 45.5°(0.31), 51.2°(0.12), 56.5°(0.53), 66.3°(0.09), 70.9°(0.08), 75.3°(0.1), 79.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91527 | 3.99 3.99 7.98
90 90 90
Ce 0.750 0.750 0.846
Ce 0.250 0.250 0.154
Ni 0.750 0.250 0.500
Ni 0.250 0.750 0.500
As 0.750 0.750 0.342
As 0.250 0.250 0.658
O 0.750 0.250 0.000
O 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: Ba4NaMo.
The XRD pattern shows main peaks at: 14.8°(0.45), 24.3°(0.1), 28.6°(1.0), 29.9°(0.67), 34.6°(0.19), 37.8°(0.11), 45.5°(0.37), 49.8°(0.36), 52.2°(0.1), 58.4°(0.13), 59.1°(0.27), 64.2°(0.06), 69.7°(0.24), 73.1°(0.05), 80.2°(0.07), 80.9°(0.06).
Generate atomic structure description with l... | JVASP-64211 | 7.33 7.33 7.33
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Na 0.000 0.000 0.000
Mo 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: H10PtCN8O2.
The XRD pattern shows main peaks at: 6.1°(0.42), 12.2°(1.0), 16.1°(0.16), 17.0°(0.37), 17.4°(0.34), 18.2°(0.37), 19.9°(0.44), 22.6°(0.31), 23.1°(0.19), 24.4°(0.44), 24.9°(0.22), 26.4°(0.08), 27.1°(0.16), 29.0°(0.1), 30.9°(0.16), 33.0°(0.17), 34.1°(0.19), 35.0°(0.14), 36.2°(0.14), 37... | JVASP-98110 | 4.97 5.58 14.61
86 82 81
H 0.082 0.487 0.081
H 0.875 0.911 0.651
H 0.373 0.263 0.351
H 0.268 0.379 0.920
H 0.801 0.346 0.639
H 0.821 0.423 0.228
H 0.934 0.408 0.762
H 0.199 0.654 0.361
H 0.179 0.577 0.772
H 0.324 0.048 0.435
H 0.012 0.039 0.219
H 0.066 0.592 0.238
H 0.918 0.513 0.919
H 0.125 0.089 0.349
H 0.995 0.804 0... |
Below is a description of a material. | The chemical formula is: V3OF7.
The XRD pattern shows main peaks at: 11.7°(0.08), 21.5°(0.84), 23.3°(1.0), 25.3°(0.47), 28.8°(0.17), 29.7°(0.41), 35.7°(0.12), 36.1°(0.08), 43.9°(0.07), 45.4°(0.29), 46.1°(0.41), 47.1°(0.08), 48.3°(0.1), 51.4°(0.15), 52.4°(0.23), 53.3°(0.1), 56.2°(0.2), 60.9°(0.08), 66.7°(0.15), 72.3°(0.... | JVASP-48581 | 3.94 9.85 7.80
90 104 90
V 0.468 0.500 0.918
V 0.330 0.824 0.642
V 0.330 0.176 0.642
V 0.688 0.324 0.358
V 0.688 0.676 0.358
V 0.550 0.000 0.082
O 0.302 0.000 0.586
O 0.716 0.500 0.414
F 0.561 0.363 0.105
F 0.645 0.133 0.272
F 0.645 0.867 0.272
F 0.206 0.715 0.394
F 0.206 0.285 0.394
F 0.812 0.785 0.606
F 0.457 0.137 0... |
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: Ba4MnPd.
The XRD pattern shows main peaks at: 16.0°(0.24), 26.3°(0.14), 31.0°(1.0), 32.4°(0.58), 37.6°(0.13), 41.1°(0.07), 46.5°(0.06), 49.5°(0.34), 54.2°(0.34), 56.9°(0.06), 63.7°(0.11), 64.6°(0.23), 76.4°(0.22), 80.2°(0.05), 88.4°(0.07).
Generate atomic structure description with lattice leng... | JVASP-63987 | 6.77 6.77 6.77
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Mn 0.250 0.250 0.250
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ZnSe.
The XRD pattern shows main peaks at: 15.4°(0.28), 25.3°(0.13), 29.8°(1.0), 31.1°(0.56), 36.1°(0.15), 39.5°(0.08), 44.6°(0.05), 47.5°(0.36), 52.0°(0.35), 54.6°(0.06), 61.1°(0.12), 61.9°(0.23), 73.1°(0.2), 76.6°(0.06), 84.3°(0.07), 85.0°(0.05).
Generate atomic structure description with ... | JVASP-64153 | 7.03 7.03 7.03
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Zn 0.000 0.000 0.000
Se 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li3Fe4B4O12.
The XRD pattern shows main peaks at: 19.7°(0.79), 21.6°(1.0), 26.6°(0.3), 27.2°(0.43), 34.5°(0.71), 36.7°(0.79), 39.7°(0.14), 41.0°(0.21), 41.4°(0.35), 48.7°(0.12), 50.4°(0.18), 50.8°(0.17), 51.5°(0.12), 54.9°(0.18), 61.9°(0.2), 62.7°(0.05), 73.4°(0.11).
Generate atomic structure d... | JVASP-42920 | 5.21 5.19 9.81
88 90 119
Li 0.009 0.344 0.354
Li 0.986 0.347 0.827
Li 0.994 0.657 0.106
Fe 0.339 0.313 0.622
Fe 0.323 0.006 0.860
Fe 0.665 0.989 0.123
Fe 0.676 0.677 0.370
B 0.670 0.678 0.877
B 0.674 0.986 0.621
B 0.329 0.001 0.366
B 0.326 0.322 0.122
O 0.596 0.576 0.150
O 0.602 0.023 0.339
O 0.926 0.661 0.887
O 0.072 ... |
Below is a description of a material. | The chemical formula is: Fe8O9.
The XRD pattern shows main peaks at: 36.6°(0.59), 42.5°(1.0), 61.8°(0.46), 73.8°(0.09), 77.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48315 | 5.21 5.21 6.72
82 75 79
Fe 0.896 0.787 0.424
Fe 0.442 0.897 0.206
Fe 0.795 0.549 0.892
Fe 0.323 0.682 0.674
Fe 0.205 0.451 0.108
Fe 0.677 0.318 0.326
Fe 0.558 0.103 0.794
Fe 0.104 0.213 0.576
O 0.065 0.120 0.290
O 0.597 0.236 0.058
O 0.279 0.556 0.391
O 0.818 0.661 0.173
O 0.721 0.444 0.609
O 0.935 0.880 0.710
O 0.182 ... |
Below is a description of a material. | The chemical formula is: Ba3Zn5In2O11.
The XRD pattern shows main peaks at: 22.8°(0.2), 26.4°(0.11), 28.9°(0.48), 32.5°(0.85), 34.6°(1.0), 37.7°(0.27), 40.1°(0.1), 58.0°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97445 | 9.54 9.54 9.54
60 60 60
Ba 0.294 0.294 0.706
Ba 0.294 0.706 0.294
Ba 0.706 0.294 0.294
Ba 0.706 0.706 0.294
Ba 0.294 0.706 0.706
Ba 0.706 0.294 0.706
Zn 0.419 0.081 0.081
Zn 0.751 0.083 0.083
Zn 0.419 0.081 0.419
Zn 0.081 0.419 0.419
Zn 0.081 0.419 0.081
Zn 0.419 0.419 0.081
Zn 0.083 0.083 0.751
Zn 0.083 0.751 0.083
Zn... |
Below is a description of a material. | The chemical formula is: BeTe.
The XRD pattern shows main peaks at: 27.3°(1.0), 31.6°(0.45), 45.3°(0.39), 53.7°(0.44), 56.3°(0.12), 66.0°(0.06), 72.9°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1248 | 4.00 4.00 4.00
60 60 60
Be 0.000 0.000 0.000
Te 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CaMo.
The XRD pattern shows main peaks at: 15.4°(0.34), 25.3°(0.1), 29.7°(1.0), 31.1°(0.58), 36.0°(0.16), 39.4°(0.09), 47.4°(0.33), 51.9°(0.31), 54.4°(0.08), 60.9°(0.12), 61.7°(0.26), 72.8°(0.21), 76.4°(0.05), 84.0°(0.06), 84.7°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-64626 | 7.05 7.05 7.05
60 60 60
Ba 0.120 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.120 0.627
Ba 0.627 0.627 0.120
Ca 0.250 0.250 0.250
Mo 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2SnO2.
The XRD pattern shows main peaks at: 14.9°(0.36), 15.2°(0.62), 17.4°(0.78), 19.4°(0.75), 24.1°(0.2), 28.2°(0.38), 29.0°(0.74), 29.3°(0.87), 29.6°(0.96), 30.0°(0.79), 32.0°(1.0), 32.9°(0.17), 34.6°(0.81), 35.7°(0.92), 45.9°(0.17), 47.0°(0.19), 48.3°(0.29), 48.8°(0.29), 49.3°(0.25), 50.6°... | JVASP-52553 | 7.22 7.44 9.87
85 109 118
K 0.390 0.428 0.136
K 0.936 0.454 0.174
K 0.931 0.936 0.185
K 0.242 0.743 0.509
K 0.758 0.257 0.491
K 0.069 0.064 0.815
K 0.064 0.546 0.826
K 0.610 0.572 0.864
Sn 0.602 0.056 0.872
Sn 0.303 0.291 0.526
Sn 0.697 0.709 0.474
Sn 0.398 0.944 0.128
O 0.064 0.785 0.018
O 0.505 0.808 0.009
O 0.341 0.... |
Below is a description of a material. | The chemical formula is: VPbO3.
The XRD pattern shows main peaks at: 18.8°(0.28), 23.4°(0.26), 30.2°(1.0), 33.4°(0.37), 38.2°(0.11), 38.6°(0.29), 45.3°(0.19), 47.9°(0.2), 51.6°(0.24), 57.7°(0.33), 62.9°(0.1), 64.1°(0.12), 70.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-107789 | 5.37 5.37 6.05
63 63 90
V 0.215 0.715 0.570
V 0.715 0.215 0.570
Pb -0.007 -0.007 0.014
Pb 0.493 0.493 0.014
O 0.395 0.895 0.211
O 0.895 0.395 0.211
O 0.406 0.906 0.689
O 0.906 0.406 0.689
O 0.906 0.906 0.689
O 0.406 0.406 0.689 |
Below is a description of a material. | The chemical formula is: Ba4BeGa.
The XRD pattern shows main peaks at: 15.4°(0.74), 29.7°(1.0), 31.1°(0.85), 36.1°(0.28), 39.4°(0.21), 47.4°(0.38), 51.9°(0.39), 54.5°(0.16), 61.0°(0.13), 61.8°(0.32), 64.8°(0.07), 67.1°(0.09), 72.9°(0.24), 76.5°(0.06), 84.1°(0.07), 84.8°(0.07).
Generate atomic structure description with... | JVASP-64398 | 7.05 7.05 7.05
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Be 0.250 0.250 0.250
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Fe6O11F.
The XRD pattern shows main peaks at: 28.7°(0.98), 29.2°(0.9), 37.6°(1.0), 41.3°(0.11), 43.0°(0.12), 43.3°(0.11), 56.9°(0.4), 57.5°(0.41), 59.5°(0.15), 60.6°(0.14), 65.2°(0.15), 72.9°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42728 | 4.37 5.20 7.19
86 89 89
Fe 0.524 0.847 0.672
Fe 0.494 0.497 0.998
Fe 0.496 0.165 0.331
Fe 0.990 0.322 0.668
Fe 0.984 0.663 0.323
Fe 0.005 0.003 0.006
O 0.191 0.964 0.233
O 0.310 0.797 0.898
O 0.305 0.469 0.234
O 0.309 0.132 0.568
O 0.693 0.867 0.435
O 0.806 0.701 0.100
O 0.690 0.201 0.100
O 0.193 0.296 0.901
O 0.812 0.... |
Below is a description of a material. | The chemical formula is: YbCrSb3.
The XRD pattern shows main peaks at: 21.6°(0.13), 24.7°(0.14), 27.3°(0.1), 29.1°(0.14), 29.4°(0.13), 30.2°(0.1), 32.0°(0.54), 32.5°(0.38), 33.2°(0.08), 34.4°(1.0), 35.6°(0.2), 36.1°(0.21), 39.0°(0.08), 41.7°(0.5), 48.7°(0.1), 55.1°(0.11), 55.5°(0.22), 61.1°(0.11), 69.8°(0.17), 70.7°(0.... | JVASP-97686 | 6.07 6.19 13.06
90 90 90
Yb 0.750 0.996 0.691
Yb 0.750 0.496 0.309
Yb 0.250 0.504 0.691
Yb 0.250 0.004 0.309
Cr 0.500 0.750 0.096
Cr 0.000 0.750 0.096
Cr 0.500 0.250 0.904
Cr 0.000 0.250 0.904
Sb 0.500 0.250 0.503
Sb 0.000 0.250 0.503
Sb 0.500 0.750 0.497
Sb 0.750 0.893 0.935
Sb 0.750 0.393 0.065
Sb 0.250 0.607 0.935
S... |
Below is a description of a material. | The chemical formula is: KNO3.
The XRD pattern shows main peaks at: 19.0°(0.23), 19.5°(0.1), 24.0°(1.0), 24.3°(0.53), 30.8°(0.79), 33.0°(0.3), 33.7°(0.52), 35.1°(0.38), 37.6°(0.1), 38.6°(0.15), 41.4°(0.77), 42.3°(0.38), 44.6°(0.17), 45.3°(0.25), 47.3°(0.11), 48.7°(0.29), 64.1°(0.11), 70.3°(0.12), 71.1°(0.18), 71.6°(0.1... | JVASP-98510 | 5.43 6.12 9.11
90 90 90
K 0.750 0.742 0.583
K 0.750 0.242 0.917
K 0.250 0.758 0.083
K 0.250 0.258 0.417
N 0.250 0.902 0.743
N 0.750 0.598 0.243
N 0.250 0.402 0.757
N 0.750 0.098 0.257
O 0.953 0.597 0.313
O 0.047 0.903 0.813
O 0.547 0.097 0.187
O 0.750 0.604 0.103
O 0.750 0.104 0.397
O 0.250 0.896 0.603
O 0.547 0.597 0.... |
Below is a description of a material. | The chemical formula is: La2CrO6.
The XRD pattern shows main peaks at: 19.4°(0.16), 21.3°(0.09), 23.0°(1.0), 31.5°(0.97), 33.9°(0.83), 38.4°(0.15), 39.4°(0.55), 43.3°(0.15), 47.0°(0.59), 51.3°(0.28), 56.2°(0.27), 57.7°(0.43), 62.2°(0.14), 65.9°(0.15), 71.4°(0.13).
Generate atomic structure description with lattice leng... | JVASP-90544 | 5.31 5.31 5.31
64 64 64
La 0.743 0.743 0.743
La 0.257 0.257 0.257
Cr 0.000 0.000 0.000
O 0.310 0.788 0.151
O 0.788 0.151 0.310
O 0.151 0.310 0.788
O 0.690 0.212 0.849
O 0.849 0.690 0.212
O 0.212 0.849 0.690 |
Below is a description of a material. | The chemical formula is: BeIr4Se.
The XRD pattern shows main peaks at: 20.9°(0.91), 40.7°(1.0), 42.6°(0.87), 49.6°(0.33), 54.4°(0.23), 66.0°(0.3), 72.8°(0.32), 76.7°(0.17), 86.9°(0.12), 88.2°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64961 | 5.20 5.20 5.20
60 60 60
Be 0.000 0.000 0.000
Ir 0.625 0.124 0.625
Ir 0.124 0.625 0.625
Ir 0.625 0.625 0.625
Ir 0.625 0.625 0.124
Se 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba2LaIrO6.
The XRD pattern shows main peaks at: 29.2°(0.95), 29.4°(1.0), 41.9°(0.54), 51.8°(0.47), 52.4°(0.18), 60.4°(0.16), 61.0°(0.16), 68.6°(0.18), 69.1°(0.16), 76.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87221 | 6.07 6.07 6.07
60 60 60
Ba 0.749 0.749 0.749
Ba 0.251 0.251 0.251
La 0.000 0.000 0.000
Ir 0.500 0.500 0.500
O 0.273 0.767 0.690
O 0.690 0.273 0.767
O 0.767 0.690 0.273
O 0.727 0.233 0.310
O 0.310 0.727 0.233
O 0.233 0.310 0.727 |
Below is a description of a material. | The chemical formula is: BaZr4Tl.
The XRD pattern shows main peaks at: 29.3°(0.47), 34.5°(1.0), 36.1°(0.23), 51.9°(0.18), 55.4°(0.31), 60.7°(0.23), 68.9°(0.07), 71.8°(0.11), 72.7°(0.08), 84.0°(0.1), 86.7°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64757 | 6.10 6.10 6.10
60 60 60
Ba 0.750 0.750 0.750
Zr 0.873 0.376 0.376
Zr 0.376 0.376 0.873
Zr 0.376 0.873 0.376
Zr 0.376 0.376 0.376
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AlFeF5.
The XRD pattern shows main peaks at: 18.8°(0.15), 24.0°(0.96), 29.4°(1.0), 38.2°(0.07), 41.1°(0.49), 49.2°(0.36), 52.0°(0.35), 52.4°(0.3), 54.6°(0.21), 58.4°(0.46), 60.7°(0.12), 61.1°(0.13), 74.4°(0.2), 74.7°(0.16), 81.8°(0.09), 84.3°(0.08).
Generate atomic structure description with la... | JVASP-22622 | 3.49 5.11 5.11
73 70 70
Al 0.500 0.500 0.500
Fe 0.000 0.000 0.000
F 0.500 0.805 0.195
F 0.500 0.195 0.805
F 0.743 0.257 0.257
F 0.257 0.743 0.743
F -0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Tb2B2C3.
The XRD pattern shows main peaks at: 13.4°(0.07), 24.0°(0.76), 26.9°(0.77), 33.3°(0.63), 36.5°(1.0), 41.5°(0.78), 47.9°(0.07), 49.1°(0.2), 50.1°(0.09), 54.1°(0.14), 55.6°(0.26), 57.0°(0.25), 60.0°(0.13), 60.7°(0.23), 61.4°(0.45), 67.0°(0.24), 76.1°(0.12), 77.3°(0.2), 82.4°(0.13), 86.7°... | JVASP-86735 | 3.39 3.71 6.84
90 104 90
Tb 0.864 0.000 0.727
Tb 0.136 0.000 0.273
B 0.717 0.500 0.434
B 0.283 0.500 0.566
C 0.399 0.500 0.799
C 0.500 0.500 0.000
C 0.601 0.500 0.201 |
Below is a description of a material. | The chemical formula is: CeMg2H7.
The XRD pattern shows main peaks at: 17.0°(0.97), 27.7°(1.0), 28.5°(0.5), 31.9°(0.57), 33.4°(0.97), 34.4°(0.08), 40.7°(0.08), 43.3°(0.19), 48.4°(0.24), 50.0°(0.37), 50.7°(0.14), 52.7°(0.12), 53.6°(0.21), 57.1°(0.21), 59.0°(0.11), 61.0°(0.09), 66.9°(0.09), 68.6°(0.09), 79.7°(0.09), 83.0... | JVASP-98625 | 6.26 6.26 9.40
90 90 90
Ce 0.769 0.231 0.750
Ce 0.231 0.769 0.250
Ce 0.731 0.731 0.500
Ce 0.269 0.269 0.000
Mg 0.026 0.262 0.352
Mg 0.974 0.738 0.852
Mg 0.238 0.526 0.602
Mg 0.762 0.474 0.102
Mg 0.738 0.974 0.148
Mg 0.474 0.762 0.898
Mg 0.526 0.238 0.398
Mg 0.262 0.026 0.648
H 0.841 0.696 0.247
H 0.073 0.435 0.179
H 0.... |
Below is a description of a material. | The chemical formula is: KBa4W.
The XRD pattern shows main peaks at: 15.2°(0.22), 17.6°(0.07), 25.0°(0.2), 29.3°(1.0), 30.7°(0.53), 35.6°(0.08), 39.9°(0.06), 43.9°(0.09), 46.8°(0.39), 51.2°(0.35), 53.7°(0.05), 60.1°(0.14), 60.9°(0.22), 71.8°(0.24), 75.3°(0.05), 82.8°(0.08).
Generate atomic structure description with la... | JVASP-64284 | 7.14 7.14 7.14
60 60 60
K 0.250 0.250 0.250
Ba 0.118 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.118 0.627
Ba 0.627 0.627 0.118
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4HfMn.
The XRD pattern shows main peaks at: 15.4°(0.14), 17.8°(0.06), 25.3°(0.21), 29.8°(1.0), 31.1°(0.4), 36.1°(0.07), 44.6°(0.09), 47.5°(0.36), 52.0°(0.31), 61.1°(0.13), 61.9°(0.19), 73.1°(0.22), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64116 | 7.03 7.03 7.03
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Hf 0.250 0.250 0.250
Mn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mn3O2F4.
The XRD pattern shows main peaks at: 27.0°(1.0), 34.0°(0.53), 39.2°(0.25), 52.2°(0.35), 55.6°(0.18), 66.5°(0.08), 67.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48475 | 4.65 4.70 9.59
90 90 90
Mn 0.995 0.711 0.825
Mn 0.995 0.711 0.175
Mn 0.031 0.750 0.500
Mn 0.495 0.289 0.675
Mn 0.531 0.250 0.000
Mn 0.495 0.289 0.325
O 0.691 0.439 0.167
O 0.691 0.439 0.833
O 0.191 0.561 0.333
O 0.191 0.561 0.667
F 0.796 0.979 0.343
F 0.189 0.516 0.000
F 0.689 0.484 0.500
F 0.296 0.021 0.843
F 0.296 0.... |
Below is a description of a material. | The chemical formula is: PrSi2Cu2.
The XRD pattern shows main peaks at: 23.3°(0.37), 34.6°(0.45), 35.6°(1.0), 43.9°(0.38), 50.8°(0.15), 57.0°(0.19), 58.0°(0.14), 63.8°(0.12), 64.4°(0.15), 75.2°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15302 | 4.13 4.13 5.78
110 110 90
Pr 0.000 0.000 0.000
Si 0.622 0.622 0.243
Si 0.378 0.378 0.757
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: MnTl3.
The XRD pattern shows main peaks at: 22.6°(0.16), 26.6°(0.06), 30.8°(0.23), 33.6°(0.26), 35.2°(1.0), 46.2°(0.15), 54.8°(0.18), 61.1°(0.21), 65.9°(0.2), 66.9°(0.14), 86.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38264 | 6.70 6.70 5.34
90 90 119
Mn 0.333 0.667 0.750
Mn 0.667 0.333 0.250
Tl 0.657 0.829 0.250
Tl 0.171 0.829 0.250
Tl 0.171 0.343 0.250
Tl 0.343 0.171 0.750
Tl 0.829 0.171 0.750
Tl 0.829 0.657 0.750 |
Below is a description of a material. | The chemical formula is: Ba4GaCl.
The XRD pattern shows main peaks at: 15.2°(0.44), 25.0°(0.08), 29.4°(1.0), 30.8°(0.71), 35.7°(0.23), 39.0°(0.15), 46.9°(0.38), 51.3°(0.33), 53.9°(0.12), 60.3°(0.13), 61.1°(0.29), 64.1°(0.06), 66.3°(0.06), 72.1°(0.23), 75.6°(0.06), 83.1°(0.07), 83.8°(0.06).
Generate atomic structure des... | JVASP-64340 | 7.12 7.12 7.12
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Ga 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KCuCl3.
The XRD pattern shows main peaks at: 11.3°(0.64), 14.4°(0.64), 16.9°(0.32), 18.9°(0.16), 23.8°(0.31), 25.7°(0.32), 27.0°(0.46), 27.3°(0.36), 31.6°(1.0), 34.3°(0.19), 35.3°(0.26), 36.1°(0.15), 37.3°(0.25), 38.4°(0.33), 39.7°(0.18), 43.6°(0.15), 46.3°(0.53), 49.4°(0.25), 52.3°(0.13), 60.3... | JVASP-97511 | 3.97 10.41 12.30
90 90 77
K 0.509 0.491 0.167
K 0.491 0.009 0.667
K 0.491 0.509 0.833
K 0.509 -0.009 0.333
Cu 0.777 0.363 0.552
Cu 0.777 0.863 0.948
Cu 0.223 0.137 0.052
Cu 0.223 0.637 0.448
Cl 0.634 0.587 0.587
Cl -0.114 0.178 0.203
Cl 0.896 0.650 -0.003
Cl 0.366 0.913 0.087
Cl 0.114 0.822 0.797
Cl 0.366 0.413 0.413
C... |
Below is a description of a material. | The chemical formula is: Ba4SrW.
The XRD pattern shows main peaks at: 15.4°(0.08), 25.2°(0.24), 29.7°(1.0), 31.0°(0.37), 44.5°(0.11), 47.3°(0.35), 51.8°(0.31), 58.5°(0.05), 60.9°(0.12), 61.6°(0.15), 70.6°(0.06), 72.8°(0.23), 84.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64697 | 7.06 7.06 7.06
60 60 60
Ba 0.118 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.118 0.627
Ba 0.627 0.627 0.118
Sr 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CoCu2SnS4.
The XRD pattern shows main peaks at: 28.7°(1.0), 33.0°(0.1), 47.4°(0.2), 47.9°(0.37), 56.4°(0.26), 57.2°(0.13), 69.3°(0.06), 88.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91854 | 5.42 5.42 6.56
114 114 89
Co 0.000 0.000 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Sn 0.500 0.500 -0.000
S 0.641 0.097 0.738
S 0.903 0.903 0.262
S 0.097 0.641 0.738
S 0.359 0.359 0.262 |
Below is a description of a material. | The chemical formula is: Rb4NO.
The XRD pattern shows main peaks at: 25.8°(0.9), 36.8°(1.0), 45.5°(0.25), 53.0°(0.16), 59.9°(0.33), 66.3°(0.32), 78.3°(0.1), 84.1°(0.15), 89.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38157 | 4.89 4.89 6.91
90 90 90
Rb 0.000 0.500 0.744
Rb 0.500 0.000 0.256
Rb 0.000 0.500 0.256
Rb 0.500 0.000 0.744
N 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4CdPt.
The XRD pattern shows main peaks at: 26.0°(0.29), 30.5°(1.0), 31.9°(0.37), 45.8°(0.14), 48.7°(0.36), 53.4°(0.32), 60.3°(0.06), 62.8°(0.12), 63.6°(0.15), 72.9°(0.07), 75.2°(0.22), 86.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64028 | 6.87 6.87 6.87
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Cd 0.250 0.250 0.250
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaBePd4.
The XRD pattern shows main peaks at: 21.2°(0.3), 24.6°(0.23), 35.0°(0.2), 41.3°(1.0), 43.3°(0.49), 50.4°(0.07), 55.3°(0.08), 56.8°(0.09), 62.9°(0.07), 67.2°(0.31), 74.0°(0.25), 88.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65080 | 5.12 5.12 5.12
60 60 60
Ta 0.250 0.250 0.250
Be 0.000 0.000 0.000
Pd 0.125 0.625 0.625
Pd 0.625 0.625 0.625
Pd 0.625 0.125 0.625
Pd 0.625 0.625 0.125 |
Below is a description of a material. | The chemical formula is: CeSi3N5.
The XRD pattern shows main peaks at: 19.4°(0.22), 20.1°(0.35), 22.6°(0.17), 23.1°(0.15), 24.0°(0.1), 26.3°(0.2), 26.9°(0.13), 29.3°(0.15), 30.4°(0.73), 32.3°(1.0), 33.4°(0.22), 33.8°(0.28), 35.1°(0.14), 37.4°(0.25), 42.0°(0.17), 42.4°(0.32), 44.9°(0.1), 46.9°(0.11), 51.2°(0.29), 64.3°(... | JVASP-98372 | 4.81 7.87 11.28
90 90 90
Ce 0.505 0.059 0.171
Ce 0.995 0.941 0.671
Ce 0.005 0.441 0.829
Ce 0.495 0.559 0.329
Si 0.015 0.338 0.161
Si 0.515 0.162 0.839
Si 0.985 0.838 0.339
Si 0.485 0.662 0.661
Si 0.015 0.207 0.417
Si 0.985 0.707 0.083
Si 0.485 0.793 0.917
Si 0.524 0.467 0.041
Si 0.024 0.033 0.959
Si 0.476 0.967 0.459
S... |
Below is a description of a material. | The chemical formula is: BaNaBr.
The XRD pattern shows main peaks at: 18.8°(0.83), 30.9°(1.0), 36.4°(0.46), 44.3°(0.18), 48.5°(0.21), 55.0°(0.38), 58.6°(0.15), 64.4°(0.12), 67.8°(0.14), 73.2°(0.15), 76.3°(0.05), 84.6°(0.09), 89.7°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-63938 | 5.79 5.79 5.79
60 60 60
Ba 0.750 0.750 0.750
Na 0.500 0.500 0.500
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4BeSn.
The XRD pattern shows main peaks at: 15.4°(0.49), 17.8°(0.08), 25.3°(0.1), 29.7°(1.0), 31.1°(0.72), 36.1°(0.18), 39.4°(0.13), 40.5°(0.05), 47.4°(0.39), 51.9°(0.36), 54.5°(0.11), 61.0°(0.14), 61.8°(0.29), 67.1°(0.06), 72.9°(0.24), 76.5°(0.06), 84.2°(0.07), 84.9°(0.06).
Generate atomic s... | JVASP-64474 | 7.04 7.04 7.04
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Be 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ca3Mn2O7.
The XRD pattern shows main peaks at: 9.3°(0.15), 18.6°(0.17), 24.1°(0.1), 33.4°(1.0), 34.1°(0.31), 40.9°(0.06), 47.6°(0.17), 48.5°(0.43), 49.3°(0.08), 59.7°(0.21), 60.6°(0.13), 70.3°(0.09), 71.8°(0.06), 80.8°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-98004 | 5.37 5.26 9.92
90 105 90
Ca 0.553 0.750 0.629
Ca 0.924 0.750 0.371
Ca 0.076 0.250 0.629
Ca 0.447 0.250 0.371
Ca 0.744 0.750 0.000
Ca 0.256 0.250 -0.000
Mn 0.150 0.750 0.803
Mn 0.850 0.250 0.197
Mn 0.652 0.250 0.803
Mn 0.348 0.750 0.197
O 0.113 0.500 0.227
O 0.887 0.000 0.773
O 0.109 0.750 0.607
O 0.113 0.000 0.227
O 0.... |
Below is a description of a material. | The chemical formula is: SrMnSb2.
The XRD pattern shows main peaks at: 15.9°(0.09), 23.9°(0.15), 25.6°(0.41), 29.6°(0.27), 31.4°(0.28), 32.1°(0.07), 32.7°(1.0), 40.6°(0.48), 43.4°(0.24), 45.5°(0.17), 47.7°(0.1), 48.7°(0.14), 52.2°(0.14), 58.8°(0.16), 62.6°(0.14), 67.2°(0.06), 69.0°(0.21), 75.8°(0.08), 88.0°(0.05).
Gene... | JVASP-91569 | 4.44 4.44 11.17
90 90 90
Sr 0.250 0.750 0.236
Sr 0.750 0.250 0.764
Mn 0.250 0.250 0.500
Mn 0.750 0.750 0.500
Sb 0.250 0.250 0.000
Sb 0.750 0.750 1.000
Sb 0.250 0.750 0.638
Sb 0.750 0.250 0.362 |
Below is a description of a material. | The chemical formula is: FeOF.
The XRD pattern shows main peaks at: 21.3°(0.08), 27.1°(1.0), 35.6°(0.84), 38.6°(0.07), 40.7°(0.23), 43.6°(0.08), 50.6°(0.09), 53.5°(0.47), 55.6°(0.12), 56.0°(0.11), 62.0°(0.14), 68.0°(0.08), 68.9°(0.17), 88.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-42420 | 4.66 3.00 9.32
90 90 90
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
Fe 0.424 0.500 0.748
Fe 0.576 0.500 0.252
O 0.808 0.500 0.095
O 0.725 0.000 0.355
O 0.275 0.000 0.645
O 0.192 0.500 0.905
F 0.781 0.500 0.604
F 0.685 0.000 0.842
F 0.315 0.000 0.158
F 0.219 0.500 0.396 |
Below is a description of a material. | The chemical formula is: Na.
The XRD pattern shows main peaks at: 19.4°(0.11), 21.7°(0.07), 26.4°(0.24), 27.6°(0.57), 28.2°(0.59), 30.9°(1.0), 31.4°(0.2), 33.0°(0.91), 37.2°(0.16), 38.6°(0.07), 39.9°(0.21), 44.2°(0.1), 48.0°(0.18), 50.3°(0.14), 51.2°(0.18), 56.3°(0.29), 58.3°(0.13), 58.8°(0.17), 60.2°(0.3), 81.0°(0.12)... | JVASP-90817 | 3.63 9.17 9.13
90 90 90
Na 0.750 0.321 0.025
Na 0.750 0.821 0.475
Na 0.250 0.679 0.975
Na 0.250 0.179 0.525
Na 0.750 0.493 0.679
Na 0.750 0.993 0.821
Na 0.250 0.507 0.321
Na 0.250 0.007 0.179 |
Below is a description of a material. | The chemical formula is: Sr8Fe3N8.
The XRD pattern shows main peaks at: 26.1°(0.11), 27.5°(0.37), 29.3°(0.53), 29.9°(0.78), 30.5°(0.18), 31.6°(0.67), 33.6°(1.0), 34.6°(0.24), 35.5°(0.22), 36.1°(0.16), 37.6°(0.14), 38.7°(0.1), 41.6°(0.21), 49.7°(0.16), 50.1°(0.12), 51.3°(0.1), 54.5°(0.13), 62.4°(0.18), 65.8°(0.12), 70.7... | JVASP-85285 | 5.33 7.43 9.69
104 105 89
Sr 0.029 0.264 0.058
Sr 0.800 0.195 0.600
Sr 0.405 0.033 0.810
Sr 0.667 0.469 0.333
Sr 0.333 0.531 0.667
Sr 0.595 0.967 0.190
Sr 0.971 0.736 0.942
Sr 0.200 0.805 0.400
Fe 0.188 0.206 0.375
Fe 0.500 0.500 0.000
Fe 0.812 0.794 0.625
N 0.276 0.168 0.552
N 0.473 0.721 0.947
N 0.527 0.279 0.053
N 0... |
Below is a description of a material. | The chemical formula is: Ba4HfZn.
The XRD pattern shows main peaks at: 15.3°(0.12), 17.7°(0.05), 25.1°(0.25), 29.6°(1.0), 30.9°(0.48), 35.8°(0.06), 44.3°(0.11), 47.1°(0.41), 51.6°(0.34), 58.2°(0.05), 60.6°(0.14), 61.3°(0.19), 70.3°(0.05), 72.4°(0.26), 75.9°(0.05), 83.5°(0.08).
Generate atomic structure description with... | JVASP-64399 | 7.09 7.09 7.09
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Hf 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbCo2Si2.
The XRD pattern shows main peaks at: 24.6°(0.61), 32.5°(0.1), 35.9°(0.59), 36.8°(0.18), 37.5°(1.0), 46.6°(0.39), 52.4°(0.19), 60.2°(0.27), 60.8°(0.16), 66.7°(0.2), 68.1°(0.11), 80.4°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86507 | 3.90 3.90 5.61
110 110 90
Yb 0.000 0.000 0.000
Co 0.250 0.750 0.500
Co 0.750 0.250 0.500
Si 0.631 0.631 0.262
Si 0.369 0.369 0.738 |
Below is a description of a material. | The chemical formula is: BeMoBr4.
The XRD pattern shows main peaks at: 17.5°(0.33), 20.2°(0.13), 28.7°(0.14), 33.8°(1.0), 35.4°(0.51), 41.1°(0.11), 44.9°(0.09), 46.2°(0.05), 50.9°(0.05), 54.2°(0.33), 59.5°(0.26), 62.5°(0.07), 70.2°(0.11), 71.1°(0.21), 84.7°(0.19).
Generate atomic structure description with lattice leng... | JVASP-64919 | 6.22 6.22 6.22
60 60 60
Be 0.000 0.000 0.000
Mo 0.250 0.250 0.250
Br 0.625 0.125 0.625
Br 0.125 0.625 0.625
Br 0.625 0.625 0.625
Br 0.625 0.625 0.125 |
Below is a description of a material. | The chemical formula is: PrClO2.
The XRD pattern shows main peaks at: 14.5°(0.68), 17.1°(0.66), 23.5°(0.63), 27.6°(1.0), 28.4°(0.53), 29.1°(0.96), 33.4°(0.16), 37.1°(0.19), 37.8°(0.44), 42.2°(0.31), 43.9°(0.59), 44.5°(0.22), 45.3°(0.21), 47.9°(0.25), 48.8°(0.4), 51.2°(0.13), 54.0°(0.14), 56.6°(0.13), 67.4°(0.11), 68.0°... | JVASP-90719 | 3.80 6.44 6.41
107 90 90
Pr 0.750 0.697 0.832
Pr 0.250 0.303 0.168
Cl 0.250 0.745 0.504
Cl 0.750 0.255 0.496
O 0.250 0.911 0.048
O 0.750 0.089 0.952
O 0.250 0.457 0.872
O 0.750 0.543 0.128 |
Below is a description of a material. | The chemical formula is: DyMgPd.
The XRD pattern shows main peaks at: 13.7°(0.1), 22.1°(0.16), 23.9°(0.35), 27.7°(0.25), 32.8°(0.89), 35.7°(1.0), 36.9°(0.24), 42.1°(0.3), 43.4°(0.23), 45.1°(0.21), 49.0°(0.1), 51.1°(0.2), 51.7°(0.08), 56.3°(0.23), 59.6°(0.12), 63.4°(0.16), 67.5°(0.23), 70.5°(0.16), 77.0°(0.1), 77.9°(0.1... | JVASP-90176 | 4.02 7.44 7.44
120 90 90
Dy 0.500 0.588 0.000
Dy 0.500 0.412 0.412
Dy 0.500 1.000 0.588
Mg 0.000 0.245 0.000
Mg 0.000 0.755 0.755
Mg 0.000 1.000 0.245
Pd 0.000 0.333 0.667
Pd 0.000 0.667 0.333
Pd 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: K11LiMn4O16.
The XRD pattern shows main peaks at: 18.9°(0.27), 20.7°(0.1), 22.5°(0.07), 30.7°(1.0), 32.0°(0.44), 34.4°(0.15), 36.5°(0.2), 42.1°(0.12), 45.9°(0.18), 53.8°(0.08), 56.3°(0.24), 64.0°(0.05), 67.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-88720 | 7.90 7.90 10.25
112 112 90
K 0.287 0.287 0.573
K 0.500 0.000 0.000
K 0.250 0.750 0.500
K 0.926 0.926 0.244
K 0.074 0.682 0.756
K 0.713 0.713 0.427
K 0.000 0.500 0.000
K 0.682 0.074 0.756
K 0.318 0.318 0.244
K 0.750 0.250 0.500
K 0.500 0.500 0.000
Li 0.000 0.000 0.000
Mn 0.615 0.615 0.749
Mn 0.385 0.866 0.251
Mn 0.866 0... |
Below is a description of a material. | The chemical formula is: Nd2BC.
The XRD pattern shows main peaks at: 13.5°(0.17), 26.0°(0.8), 27.2°(0.83), 27.8°(1.0), 28.9°(0.94), 31.6°(0.84), 32.3°(0.9), 36.6°(0.38), 37.6°(0.17), 40.2°(0.27), 42.6°(0.25), 47.3°(0.36), 47.8°(0.19), 49.6°(0.24), 50.9°(0.19), 51.2°(0.27), 56.3°(0.28), 57.5°(0.29), 57.8°(0.26), 58.5°(0... | JVASP-91996 | 6.81 6.81 9.50
50 129 148
Nd 0.795 0.205 0.382
Nd 0.205 0.795 0.618
Nd 0.439 0.561 0.141
Nd 0.561 0.439 0.859
B 0.075 0.925 0.107
B 0.925 0.075 0.893
C 0.874 0.126 0.699
C 0.126 0.874 0.301 |
Below is a description of a material. | The chemical formula is: BaSrMg.
The XRD pattern shows main peaks at: 18.3°(0.79), 30.0°(1.0), 35.4°(0.48), 43.0°(0.2), 47.1°(0.21), 53.3°(0.39), 56.9°(0.15), 62.4°(0.12), 65.6°(0.14), 70.8°(0.17), 73.9°(0.05), 81.7°(0.08), 86.6°(0.21), 89.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-64698 | 5.95 5.95 5.95
60 60 60
Ba 0.750 0.750 0.750
Sr 0.500 0.500 0.500
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TeH5O6.
The XRD pattern shows main peaks at: 19.4°(0.96), 19.8°(0.45), 21.5°(1.0), 28.9°(0.09), 29.4°(0.19), 34.4°(0.11), 35.2°(0.35), 35.7°(0.25), 39.3°(0.07), 43.9°(0.13), 45.0°(0.06), 45.6°(0.06), 48.1°(0.1), 48.7°(0.11), 50.3°(0.09), 53.4°(0.08), 53.9°(0.13), 57.1°(0.07), 60.9°(0.08).
Gener... | JVASP-97759 | 6.24 8.97 11.12
90 131 90
Te 0.500 0.500 0.500
Te 0.000 0.000 0.000
Te 0.500 0.500 0.000
Te 0.000 0.000 0.500
H 0.425 0.168 0.704
H 0.075 0.668 0.796
H 0.575 0.832 0.296
H 0.940 0.054 0.258
H 0.440 0.446 0.758
H 0.060 0.946 0.742
H 0.560 0.554 0.242
H 0.463 0.119 0.108
H 0.963 0.381 0.608
H 0.925 0.332 0.204
H 0.037 0.... |
Below is a description of a material. | The chemical formula is: Ba4ScPt.
The XRD pattern shows main peaks at: 15.7°(0.17), 18.1°(0.08), 25.8°(0.19), 30.3°(1.0), 31.7°(0.44), 36.7°(0.06), 41.3°(0.05), 45.4°(0.09), 48.3°(0.33), 52.9°(0.28), 62.2°(0.12), 63.0°(0.18), 74.5°(0.23), 86.1°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64117 | 6.92 6.92 6.92
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Sc 0.000 0.000 0.000
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: S2O5F2.
The XRD pattern shows main peaks at: 16.9°(0.47), 23.1°(1.0), 26.0°(0.6), 26.8°(0.56), 28.6°(0.27), 33.5°(0.11), 34.1°(0.11), 37.7°(0.2), 39.7°(0.23), 40.4°(0.13), 43.4°(0.16), 48.8°(0.12), 49.2°(0.11), 56.4°(0.09), 64.0°(0.07), 70.7°(0.06), 76.8°(0.05).
Generate atomic structure descri... | JVASP-97818 | 7.43 7.43 9.03
90 90 90
S 0.677 0.080 0.137
S 0.920 0.677 0.863
S 0.177 0.420 0.363
S 0.823 0.580 0.363
S 0.323 0.920 0.137
S 0.420 0.823 0.637
S 0.580 0.177 0.637
S 0.080 0.323 0.863
O 0.615 0.302 0.752
O 0.976 0.288 0.991
O 0.788 0.476 0.491
O 0.212 0.524 0.491
O 0.024 0.712 0.991
O 0.524 0.788 0.509
O 0.712 0.976 0.... |
Below is a description of a material. | The chemical formula is: Ba4LiP.
The XRD pattern shows main peaks at: 15.3°(1.0), 29.6°(0.99), 31.0°(1.0), 35.9°(0.43), 39.3°(0.32), 47.2°(0.35), 51.7°(0.4), 54.3°(0.25), 60.7°(0.12), 61.5°(0.42), 64.6°(0.1), 66.8°(0.14), 72.6°(0.23), 76.2°(0.06), 83.8°(0.07), 84.5°(0.08), 87.2°(0.07), 89.2°(0.06).
Generate atomic stru... | JVASP-64345 | 7.07 7.07 7.07
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Li 0.250 0.250 0.250
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaH2C2O4.
The XRD pattern shows main peaks at: 15.6°(0.94), 16.1°(1.0), 19.3°(0.22), 21.0°(0.67), 25.3°(0.88), 28.1°(0.7), 30.4°(0.71), 31.3°(0.98), 32.3°(0.41), 32.7°(0.24), 36.6°(0.19), 39.3°(0.16), 40.0°(0.33), 42.7°(0.35), 43.6°(0.35), 44.1°(0.59), 45.2°(0.26), 45.8°(0.48), 50.3°(0.18), 67.... | JVASP-98574 | 6.36 6.64 10.95
90 90 90
Ba 0.442 0.673 0.126
Ba 0.558 0.173 0.374
Ba 0.058 0.327 0.626
Ba 0.942 0.827 0.874
H 0.221 0.214 0.043
H 0.451 0.987 0.784
H 0.549 0.487 0.716
H 0.779 0.714 0.457
H 0.279 0.786 0.543
H 0.951 0.513 0.216
H 0.721 0.286 0.957
H 0.049 0.013 0.284
C -0.034 -0.079 0.215
C 0.848 0.801 0.533
C 0.466 0... |
Below is a description of a material. | The chemical formula is: YCo3H2.
The XRD pattern shows main peaks at: 9.7°(0.3), 31.0°(0.38), 33.6°(0.72), 36.5°(0.46), 39.4°(0.11), 41.7°(1.0), 42.6°(0.51), 43.0°(0.26), 45.7°(0.34), 47.5°(0.46), 48.7°(0.11), 49.9°(0.25), 63.9°(0.22), 69.3°(0.07), 77.6°(0.28).
Generate atomic structure description with lattice lengths... | JVASP-86907 | 9.57 9.57 9.57
29 29 29
Y 0.128 0.128 0.128
Y 0.000 0.000 0.000
Y 0.872 0.872 0.872
Co 0.332 0.332 0.332
Co 0.500 0.500 0.500
Co 0.571 0.072 0.571
Co 0.668 0.668 0.668
Co 0.928 0.429 0.429
Co 0.429 0.928 0.429
Co 0.429 0.429 0.928
Co 0.072 0.571 0.571
Co 0.571 0.571 0.072
H 0.368 0.861 0.368
H 0.139 0.632 0.632
H 0.632... |
Below is a description of a material. | The chemical formula is: Ba4CrSe.
The XRD pattern shows main peaks at: 15.0°(0.33), 24.7°(0.11), 29.0°(1.0), 30.4°(0.6), 35.2°(0.19), 38.5°(0.1), 46.2°(0.34), 50.6°(0.36), 53.1°(0.09), 59.4°(0.13), 60.2°(0.27), 71.0°(0.23), 74.4°(0.06), 81.8°(0.07), 82.4°(0.06).
Generate atomic structure description with lattice length... | JVASP-64287 | 7.21 7.21 7.21
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
Cr 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4LiV.
The XRD pattern shows main peaks at: 15.1°(0.9), 29.2°(1.0), 30.5°(0.93), 35.4°(0.34), 38.7°(0.24), 46.5°(0.36), 50.9°(0.38), 53.4°(0.21), 59.7°(0.13), 60.5°(0.38), 63.5°(0.09), 65.7°(0.11), 71.4°(0.21), 74.8°(0.06), 82.2°(0.07), 82.9°(0.08), 85.5°(0.06), 87.5°(0.05).
Generate atomic st... | JVASP-64758 | 7.18 7.18 7.18
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Li 0.250 0.250 0.250
V 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NdAlCu.
The XRD pattern shows main peaks at: 14.2°(0.11), 21.5°(0.22), 24.7°(0.32), 28.6°(0.3), 32.9°(0.91), 36.0°(1.0), 38.1°(0.31), 43.7°(0.25), 44.2°(0.17), 50.9°(0.09), 52.8°(0.22), 57.7°(0.32), 59.4°(0.05), 63.3°(0.1), 69.4°(0.19), 70.9°(0.18), 75.3°(0.11), 80.2°(0.09).
Generate atomic str... | JVASP-90048 | 4.14 7.21 7.21
120 90 90
Nd 0.500 0.584 0.000
Nd 0.500 0.416 0.416
Nd 0.500 -0.000 0.584
Al 0.000 0.230 0.000
Al 0.000 0.770 0.770
Al 0.000 1.000 0.230
Cu 0.000 0.333 0.667
Cu 0.000 0.667 0.333
Cu 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: K4BeW.
The XRD pattern shows main peaks at: 15.8°(0.47), 18.2°(0.44), 25.9°(0.47), 30.5°(1.0), 31.8°(0.27), 40.4°(0.15), 41.5°(0.24), 45.7°(0.19), 48.6°(0.39), 53.2°(0.2), 55.9°(0.12), 56.7°(0.11), 60.1°(0.09), 62.6°(0.13), 63.4°(0.11), 68.9°(0.07), 72.7°(0.11), 74.9°(0.22), 81.5°(0.06), 86.6°(... | JVASP-65081 | 6.88 6.88 6.88
60 60 60
K 0.126 0.625 0.625
K 0.625 0.625 0.625
K 0.625 0.126 0.625
K 0.625 0.625 0.126
Be 0.000 0.000 0.000
W 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KNa2AlH6.
The XRD pattern shows main peaks at: 8.0°(0.33), 13.3°(0.13), 20.2°(0.61), 21.0°(0.17), 24.6°(0.49), 25.2°(0.41), 27.4°(0.15), 28.1°(0.19), 28.5°(0.6), 29.1°(1.0), 32.4°(0.26), 33.3°(0.55), 33.8°(0.14), 36.3°(0.13), 40.2°(0.15), 41.0°(0.2), 42.3°(0.13), 47.4°(0.25), 49.2°(0.17), 53.4°... | JVASP-98841 | 6.69 4.59 11.07
90 86 90
K 0.611 0.436 0.209
K 0.389 0.936 0.791
Na 0.879 0.553 0.774
Na 0.172 0.620 0.454
Na 0.121 0.053 0.226
Na 0.828 0.120 0.546
Al 0.097 0.433 0.994
Al 0.903 0.933 0.006
H 0.952 0.310 0.375
H 0.641 0.353 0.681
H 0.048 0.810 0.625
H 0.783 0.931 0.144
H 0.414 0.266 0.534
H 0.217 0.431 0.856
H 0.721 0... |
Below is a description of a material. | The chemical formula is: Li3MnP2O8.
The XRD pattern shows main peaks at: 17.7°(1.0), 18.7°(0.5), 20.4°(0.56), 21.0°(0.41), 23.4°(0.64), 24.3°(0.18), 26.2°(0.6), 29.8°(0.2), 30.9°(0.99), 35.9°(0.55), 36.4°(0.15), 36.8°(0.55), 37.3°(0.25), 40.4°(0.4), 41.2°(0.25), 41.9°(0.34), 52.7°(0.17), 53.6°(0.16), 64.4°(0.21), 71.0°... | JVASP-48392 | 4.75 5.79 10.05
90 91 90
Li 0.096 0.750 0.069
Li 0.506 0.750 0.228
Li 0.500 0.000 0.500
Li 0.500 0.500 0.500
Li 0.494 0.250 0.772
Li 0.904 0.250 0.931
Mn 0.971 0.250 0.274
Mn 0.029 0.750 0.726
P 0.607 0.750 0.904
P 0.068 0.250 0.588
P 0.932 0.750 0.412
P 0.393 0.250 0.096
O 0.743 0.961 0.831
O 0.743 0.539 0.831
O 0.212... |
Below is a description of a material. | The chemical formula is: BaCa2I6.
The XRD pattern shows main peaks at: 7.3°(0.15), 21.7°(0.31), 24.4°(0.38), 26.1°(0.56), 26.7°(1.0), 27.2°(0.84), 28.2°(0.39), 30.8°(0.13), 32.1°(0.28), 32.8°(0.15), 35.2°(0.34), 36.8°(0.18), 38.6°(0.16), 41.5°(0.23), 43.7°(0.09), 45.3°(0.1), 46.1°(0.21), 49.1°(0.12), 50.4°(0.08), 56.3°... | JVASP-42943 | 7.66 12.74 8.17
89 90 72
Ba 0.781 -0.000 0.750
Ba 0.219 0.000 0.250
Ca 0.407 0.659 0.845
Ca 0.934 0.659 0.345
Ca 0.066 0.341 0.655
Ca 0.593 0.341 0.155
I 0.824 0.216 0.461
I 0.960 0.216 0.961
I 0.197 0.424 0.318
I 0.380 0.424 0.818
I 0.620 0.576 0.182
I 0.176 0.784 0.539
I 0.040 0.784 0.039
I 0.348 0.128 0.588
I 0.652 ... |
Below is a description of a material. | The chemical formula is: PrCo9Si4.
The XRD pattern shows main peaks at: 23.0°(0.09), 31.3°(0.16), 35.4°(0.23), 36.4°(0.22), 39.1°(0.23), 40.0°(1.0), 47.6°(0.41), 48.6°(0.33), 50.7°(0.11), 52.9°(0.14), 57.5°(0.13), 68.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-97594 | 7.74 7.74 7.92
119 119 90
Pr 0.250 0.250 0.500
Pr 0.750 0.750 0.500
Co 0.809 0.050 0.360
Co 0.200 0.071 -0.000
Co -0.000 0.500 -0.000
Co 0.500 0.000 0.000
Co 0.309 0.809 0.360
Co 0.550 0.309 0.360
Co 0.800 0.929 -0.000
Co 0.429 0.300 0.000
Co 0.571 0.700 -0.000
Co 0.300 0.571 0.000
Co 0.700 0.429 -0.000
Co 0.071 0.800 ... |
Below is a description of a material. | The chemical formula is: Mg7Cr.
The XRD pattern shows main peaks at: 16.3°(0.1), 24.1°(0.06), 32.9°(0.26), 35.7°(0.26), 37.6°(1.0), 49.4°(0.14), 58.7°(0.16), 65.4°(0.18), 70.7°(0.19), 71.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91895 | 6.29 6.29 5.03
90 90 120
Mg 0.168 0.834 0.250
Mg 0.666 0.332 0.250
Mg 0.666 0.834 0.250
Mg 0.328 0.172 0.750
Mg 0.328 0.656 0.750
Mg 0.844 0.172 0.750
Mg 0.833 0.667 0.750
Cr 0.167 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ba4PBr.
The XRD pattern shows main peaks at: 15.7°(0.42), 25.8°(0.08), 30.4°(1.0), 31.8°(0.69), 36.9°(0.2), 40.3°(0.14), 48.5°(0.36), 53.1°(0.34), 55.8°(0.1), 62.4°(0.11), 63.3°(0.25), 66.4°(0.05), 68.7°(0.05), 74.8°(0.22), 78.5°(0.05), 86.4°(0.07), 87.1°(0.06).
Generate atomic structure descri... | JVASP-63940 | 6.90 6.90 6.90
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
P 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ca2CdSb2.
The XRD pattern shows main peaks at: 10.1°(0.12), 15.8°(0.15), 19.9°(0.21), 23.7°(0.32), 24.5°(0.7), 25.0°(0.26), 31.3°(0.25), 32.0°(1.0), 35.0°(0.55), 35.6°(0.15), 39.0°(0.42), 40.7°(0.29), 42.6°(0.27), 45.0°(0.12), 46.1°(0.12), 46.6°(0.19), 56.7°(0.1), 59.1°(0.15), 66.2°(0.11), 68.0... | JVASP-88169 | 4.62 7.25 17.59
90 90 90
Ca 0.750 0.277 0.946
Ca 0.250 0.223 0.446
Ca 0.250 0.037 0.227
Ca 0.750 0.463 0.727
Ca 0.750 0.777 0.554
Ca 0.250 0.723 0.054
Ca 0.750 0.963 0.773
Ca 0.250 0.537 0.273
Cd 0.250 0.638 0.850
Cd 0.750 0.862 0.350
Cd 0.750 0.362 0.150
Cd 0.250 0.138 0.650
Sb 0.750 0.758 0.183
Sb 0.250 0.242 0.817
S... |
Below is a description of a material. | The chemical formula is: Li2Ni3SbO8.
The XRD pattern shows main peaks at: 18.0°(0.08), 18.6°(1.0), 21.3°(0.06), 35.2°(0.22), 35.8°(0.35), 36.5°(0.06), 37.7°(0.15), 43.4°(0.53), 57.5°(0.13), 62.3°(0.17), 63.9°(0.16), 80.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ty... | JVASP-43305 | 5.96 5.96 5.96
58 58 58
Li 0.127 0.127 0.127
Li 0.873 0.873 0.873
Ni -0.000 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000
Sb 0.500 0.500 0.500
O 0.270 0.270 0.270
O 0.259 0.259 0.722
O 0.259 0.722 0.259
O 0.722 0.259 0.259
O 0.278 0.741 0.741
O 0.741 0.278 0.741
O 0.741 0.741 0.278
O 0.730 0.730 0.730 |
Below is a description of a material. | The chemical formula is: Al2O3.
The XRD pattern shows main peaks at: 25.4°(0.56), 34.9°(0.91), 37.4°(0.39), 43.0°(0.98), 52.1°(0.5), 57.0°(1.0), 65.9°(0.41), 67.6°(0.57), 76.2°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-32 | 5.17 5.17 5.17
55 55 55
Al 0.648 0.648 0.648
Al 0.852 0.852 0.852
Al 0.148 0.148 0.148
Al 0.352 0.352 0.352
O 0.444 0.056 0.750
O 0.944 0.250 0.556
O 0.056 0.750 0.444
O 0.750 0.444 0.056
O 0.250 0.556 0.944
O 0.556 0.944 0.250 |
Below is a description of a material. | The chemical formula is: Al2O3.
The XRD pattern shows main peaks at: 25.4°(0.56), 34.9°(0.91), 37.4°(0.39), 43.0°(0.98), 52.1°(0.5), 57.0°(1.0), 65.9°(0.41), 67.6°(0.57), 76.2°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-32 | 5.17 5.17 5.17
55 55 55
Al 0.648 0.648 0.648
Al 0.852 0.852 0.852
Al 0.148 0.148 0.148
Al 0.352 0.352 0.352
O 0.444 0.056 0.750
O 0.944 0.250 0.556
O 0.056 0.750 0.444
O 0.750 0.444 0.056
O 0.250 0.556 0.944
O 0.556 0.944 0.250 |
Below is a description of a material. | The chemical formula is: ScAgP2S6.
The XRD pattern shows main peaks at: 13.7°(0.66), 17.9°(0.08), 26.6°(0.36), 28.8°(0.17), 32.0°(1.0), 34.1°(0.09), 38.7°(0.24), 40.4°(0.41), 49.7°(0.1), 51.1°(0.3), 53.1°(0.11), 57.8°(0.12), 61.6°(0.13), 67.0°(0.07), 73.5°(0.08), 84.0°(0.1).
Generate atomic structure description with l... | JVASP-4606 | 6.20 6.20 12.90
90 90 120
Sc 0.000 0.000 0.250
Sc 0.000 0.000 0.750
Ag 0.333 0.667 0.250
Ag 0.667 0.333 0.750
P 0.667 0.333 0.337
P 0.667 0.333 0.163
P 0.333 0.667 0.663
P 0.333 0.667 0.837
S 0.306 0.337 0.620
S 0.031 0.694 0.620
S 0.663 0.969 0.620
S 0.031 0.337 0.880
S 0.663 0.694 0.880
S 0.337 0.031 0.380
S 0.694 0.... |
Below is a description of a material. | The chemical formula is: BaNaLi.
The XRD pattern shows main peaks at: 17.9°(1.0), 20.7°(0.31), 29.5°(0.68), 34.7°(0.59), 36.3°(0.1), 42.2°(0.13), 46.2°(0.26), 47.4°(0.13), 52.3°(0.27), 55.7°(0.19), 61.2°(0.08), 64.3°(0.2), 65.3°(0.07), 69.4°(0.11), 72.3°(0.07), 80.0°(0.1), 84.6°(0.12), 87.4°(0.13).
Generate atomic stru... | JVASP-64825 | 6.06 6.06 6.06
60 60 60
Ba 0.750 0.750 0.750
Na 0.500 0.500 0.500
Li 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TiNi.
The XRD pattern shows main peaks at: 15.6°(0.49), 25.6°(0.09), 30.1°(1.0), 31.5°(0.75), 36.6°(0.21), 40.0°(0.13), 48.1°(0.37), 52.7°(0.34), 55.3°(0.11), 61.9°(0.13), 62.7°(0.29), 65.8°(0.06), 68.1°(0.06), 74.0°(0.21), 77.7°(0.06), 85.5°(0.07), 86.2°(0.06).
Generate atomic structure des... | JVASP-64029 | 6.95 6.95 6.95
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Ti 0.000 0.000 0.000
Ni 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LaNi2B2C.
The XRD pattern shows main peaks at: 25.1°(0.59), 36.3°(0.32), 36.7°(0.29), 38.2°(1.0), 47.8°(0.32), 52.6°(0.09), 61.7°(0.23), 67.1°(0.22), 69.9°(0.1), 81.6°(0.1), 82.5°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86683 | 3.81 3.81 5.59
109 109 89
La 0.000 0.000 0.000
Ni 0.250 0.750 0.500
Ni 0.750 0.250 0.500
B 0.348 0.348 0.697
B 0.652 0.652 0.303
C 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: Ba5Al5Pb.
The XRD pattern shows main peaks at: 7.9°(0.15), 16.7°(0.16), 23.2°(0.21), 23.9°(0.06), 29.3°(1.0), 30.3°(0.14), 33.8°(0.06), 37.6°(0.1), 38.1°(0.19), 41.9°(0.17), 50.6°(0.06), 51.8°(0.35), 60.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-86161 | 6.12 6.12 11.16
90 90 120
Ba 0.667 0.333 0.202
Ba 0.667 0.333 0.798
Ba 0.000 0.000 0.328
Ba 0.000 0.000 0.672
Ba 0.333 0.667 0.000
Al 0.333 0.667 0.324
Al 0.514 0.028 0.500
Al 0.514 0.486 0.500
Al 0.333 0.667 0.676
Al 0.972 0.486 0.500
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4GeCl.
The XRD pattern shows main peaks at: 15.6°(0.46), 25.6°(0.08), 30.1°(1.0), 31.5°(0.64), 36.5°(0.22), 39.9°(0.14), 48.0°(0.35), 52.5°(0.32), 55.2°(0.1), 61.7°(0.12), 62.5°(0.27), 67.9°(0.05), 73.9°(0.22), 77.5°(0.06), 85.3°(0.07), 86.0°(0.06).
Generate atomic structure description with ... | JVASP-64475 | 6.97 6.97 6.97
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Ge 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: La3Ge4Rh4.
The XRD pattern shows main peaks at: 6.9°(0.08), 28.0°(0.06), 32.6°(0.39), 33.1°(1.0), 38.1°(0.17), 42.3°(0.27), 43.3°(0.23), 44.5°(0.1), 54.4°(0.18), 59.0°(0.08), 62.1°(0.17), 63.8°(0.07), 71.5°(0.1), 72.9°(0.1).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-98458 | 4.18 4.28 13.08
99 99 90
La 0.856 0.356 0.711
La 0.144 0.644 0.289
La 0.000 0.000 0.000
Ge 0.451 0.451 0.901
Ge 0.549 0.549 0.099
Ge 0.302 0.802 0.603
Ge 0.698 0.198 0.397
Rh 0.400 0.900 0.799
Rh 0.250 0.250 0.500
Rh 0.750 0.750 0.500
Rh 0.600 0.100 0.201 |
Below is a description of a material. | The chemical formula is: CaCo2Ge2.
The XRD pattern shows main peaks at: 17.1°(0.52), 24.0°(0.37), 31.9°(0.12), 34.4°(1.0), 36.4°(0.84), 45.7°(0.88), 47.8°(0.88), 49.7°(0.22), 58.5°(0.45), 63.3°(0.26), 66.7°(0.28), 73.1°(0.1), 86.1°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-15347 | 3.97 3.97 5.89
109 109 90
Ca 0.000 0.000 0.000
Co 0.750 0.250 0.500
Co 0.250 0.750 0.500
Ge 0.369 0.369 0.737
Ge 0.631 0.631 0.263 |
Below is a description of a material. | The chemical formula is: RbMnO2.
The XRD pattern shows main peaks at: 12.0°(0.22), 16.5°(0.19), 25.8°(0.19), 26.8°(0.38), 27.2°(0.3), 28.1°(1.0), 28.6°(0.27), 30.1°(0.81), 32.3°(0.17), 35.8°(0.23), 36.4°(0.81), 37.3°(0.17), 40.2°(0.17), 40.8°(0.11), 41.7°(0.2), 42.6°(0.11), 44.0°(0.15), 44.9°(0.14), 46.5°(0.16), 59.5°(... | JVASP-98112 | 6.53 7.72 8.52
77 88 78
Rb 0.159 0.113 0.118
Rb 0.841 0.887 0.882
Rb 0.822 0.874 0.469
Rb 0.017 0.457 0.765
Rb 0.178 0.126 0.531
Rb 0.983 0.543 0.235
Mn 0.583 0.319 0.785
Mn 0.598 0.321 0.118
Mn 0.402 0.679 0.882
Mn 0.400 0.675 0.550
Mn 0.417 0.681 0.215
Mn 0.600 0.325 0.450
O 0.389 0.384 0.605
O 0.227 0.779 0.363
O 0.... |
Below is a description of a material. | The chemical formula is: Li3Mg.
The XRD pattern shows main peaks at: 18.3°(0.41), 20.4°(0.57), 28.1°(0.29), 32.3°(0.18), 33.2°(0.19), 37.4°(1.0), 38.6°(0.09), 41.4°(0.09), 47.0°(0.12), 50.0°(0.11), 53.3°(0.16), 54.6°(0.15), 58.9°(0.06), 66.7°(0.17), 67.7°(0.16), 79.8°(0.09).
Generate atomic structure description with l... | JVASP-90587 | 3.36 9.70 4.88
90 90 90
Li 0.500 0.000 0.917
Li 0.000 0.242 0.917
Li 0.500 0.258 0.417
Li 0.000 0.500 0.417
Li 0.500 0.742 0.417
Li 0.000 0.758 0.917
Mg 0.000 0.000 0.417
Mg 0.500 0.500 0.917 |
Below is a description of a material. | The chemical formula is: Mn3Si.
The XRD pattern shows main peaks at: 15.6°(0.06), 45.8°(1.0), 46.3°(0.47), 66.0°(0.08), 67.5°(0.14), 84.4°(0.14), 85.4°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107749 | 2.77 2.77 5.66
90 90 90
Mn 0.000 0.000 0.748
Mn 0.000 0.000 0.252
Mn 0.500 0.500 0.000
Si 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4GaBr.
The XRD pattern shows main peaks at: 15.2°(0.26), 24.9°(0.13), 29.3°(1.0), 30.6°(0.55), 35.5°(0.14), 38.8°(0.07), 43.9°(0.05), 46.7°(0.36), 51.1°(0.34), 53.6°(0.06), 60.0°(0.13), 60.8°(0.24), 71.7°(0.23), 75.2°(0.06), 82.7°(0.07).
Generate atomic structure description with lattice leng... | JVASP-64699 | 7.15 7.15 7.15
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Ga 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeP4Ru.
The XRD pattern shows main peaks at: 22.0°(0.37), 25.5°(0.46), 36.4°(0.4), 42.9°(1.0), 44.9°(0.29), 57.5°(0.1), 59.1°(0.14), 65.4°(0.14), 70.0°(0.29), 77.2°(0.19), 81.5°(0.06), 82.9°(0.08), 88.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64997 | 4.94 4.94 4.94
60 60 60
Be 0.000 0.000 0.000
P 0.627 0.118 0.627
P 0.118 0.627 0.627
P 0.627 0.627 0.627
P 0.627 0.627 0.118
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CeCrGe3.
The XRD pattern shows main peaks at: 29.2°(0.19), 31.8°(0.27), 33.8°(0.11), 36.1°(0.2), 37.5°(1.0), 47.1°(0.28), 48.2°(0.12), 54.4°(0.06), 60.4°(0.4), 66.4°(0.06), 69.9°(0.12), 72.5°(0.06), 73.3°(0.1), 87.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-97687 | 6.13 6.13 5.63
90 90 120
Ce 0.667 0.333 0.250
Ce 0.333 0.667 0.750
Cr 0.000 0.000 0.500
Cr 0.000 0.000 0.000
Ge 0.191 0.809 0.250
Ge 0.809 0.618 0.750
Ge 0.191 0.382 0.250
Ge 0.809 0.191 0.750
Ge 0.382 0.191 0.750
Ge 0.618 0.809 0.250 |
Below is a description of a material. | The chemical formula is: BaPbBr.
The XRD pattern shows main peaks at: 18.7°(0.4), 21.7°(0.17), 30.8°(1.0), 36.3°(0.25), 38.0°(0.06), 44.2°(0.2), 48.4°(0.12), 49.7°(0.08), 54.8°(0.39), 58.5°(0.09), 64.3°(0.12), 67.6°(0.09), 73.0°(0.18), 89.4°(0.23).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-64069 | 5.80 5.80 5.80
60 60 60
Ba 0.750 0.750 0.750
Pb 0.500 0.500 0.500
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: DyPt.
The XRD pattern shows main peaks at: 20.4°(0.13), 28.5°(0.14), 32.3°(0.63), 34.7°(0.39), 36.2°(0.82), 40.2°(1.0), 41.9°(0.17), 46.7°(0.11), 50.9°(0.05), 54.0°(0.22), 54.8°(0.21), 59.4°(0.11), 64.1°(0.12), 67.8°(0.11), 70.1°(0.2), 72.4°(0.1), 72.9°(0.14), 76.7°(0.07), 78.3°(0.15), 81.3°(0.... | JVASP-91615 | 4.50 5.56 7.02
90 90 90
Dy 0.250 0.357 0.683
Dy 0.250 0.143 0.183
Dy 0.750 0.643 0.317
Dy 0.750 0.857 0.817
Pt 0.250 0.841 0.545
Pt 0.250 0.659 0.045
Pt 0.750 0.159 0.455
Pt 0.750 0.341 0.955 |
Below is a description of a material. | The chemical formula is: Ba4ScSn.
The XRD pattern shows main peaks at: 15.2°(0.27), 25.0°(0.14), 29.4°(1.0), 30.7°(0.58), 35.6°(0.13), 38.9°(0.07), 44.0°(0.06), 46.8°(0.38), 51.2°(0.32), 53.8°(0.06), 60.2°(0.13), 60.9°(0.23), 71.9°(0.24), 75.4°(0.06), 82.9°(0.07), 83.6°(0.05).
Generate atomic structure description with... | JVASP-64401 | 7.13 7.13 7.13
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Sc 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Yb.
The XRD pattern shows main peaks at: 27.3°(0.21), 28.9°(0.26), 31.0°(1.0), 40.2°(0.16), 48.3°(0.18), 52.6°(0.23), 57.3°(0.24), 58.6°(0.15), 74.2°(0.08), 79.3°(0.13), 80.4°(0.08), 83.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14621 | 3.77 3.77 6.18
90 90 120
Yb 0.333 0.667 0.750
Yb 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: MgBeCr4.
The XRD pattern shows main peaks at: 22.8°(0.93), 44.5°(1.0), 46.6°(0.79), 54.4°(0.24), 59.7°(0.16), 72.8°(0.27), 80.5°(0.26), 85.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64920 | 4.77 4.77 4.77
60 60 60
Mg 0.750 0.750 0.750
Be 0.000 0.000 0.000
Cr 0.374 0.374 0.374
Cr 0.374 0.877 0.374
Cr 0.374 0.374 0.877
Cr 0.877 0.374 0.374 |
Below is a description of a material. | The chemical formula is: EuF2.
The XRD pattern shows main peaks at: 27.4°(1.0), 31.8°(0.28), 45.6°(0.55), 54.0°(0.48), 56.6°(0.08), 66.4°(0.09), 73.3°(0.18), 84.2°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88019 | 3.98 3.98 3.98
60 60 60
Eu 0.000 0.000 0.000
F 0.250 0.250 0.250
F 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: V2S2O11.
The XRD pattern shows main peaks at: 13.8°(1.0), 15.2°(0.09), 19.3°(0.06), 21.0°(0.32), 21.8°(0.27), 23.6°(0.11), 25.2°(0.4), 27.8°(0.14), 30.5°(0.22), 33.5°(0.05), 35.4°(0.1), 36.5°(0.13), 37.6°(0.08), 58.4°(0.05).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-98745 | 8.98 9.48 9.92
104 90 90
V 0.376 0.877 0.178
V 0.868 0.645 0.330
V 0.368 0.855 0.670
V 0.132 0.355 0.670
V 0.876 0.623 0.822
V 0.124 0.377 0.178
V 0.624 0.123 0.822
V 0.632 0.145 0.330
S 0.575 0.787 0.898
S 0.925 0.287 0.898
S 0.425 0.213 0.102
S 0.075 0.713 0.102
S 0.717 0.929 0.527
S 0.783 0.429 0.527
S 0.283 0.071 0... |
Below is a description of a material. | The chemical formula is: Ba4CdCo.
The XRD pattern shows main peaks at: 15.6°(0.22), 25.6°(0.16), 30.1°(1.0), 31.5°(0.56), 36.5°(0.12), 39.9°(0.06), 45.1°(0.06), 48.0°(0.33), 52.6°(0.33), 61.8°(0.12), 62.6°(0.22), 74.0°(0.22), 77.6°(0.05), 85.5°(0.06).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64759 | 6.96 6.96 6.96
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Cd 0.250 0.250 0.250
Co 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4BeGe.
The XRD pattern shows main peaks at: 15.6°(0.69), 30.1°(1.0), 31.4°(0.81), 36.5°(0.27), 39.9°(0.19), 47.9°(0.34), 52.5°(0.39), 55.1°(0.16), 61.7°(0.14), 62.5°(0.35), 65.6°(0.07), 67.9°(0.09), 73.8°(0.23), 77.4°(0.06), 85.2°(0.07), 86.0°(0.07).
Generate atomic structure description with... | JVASP-64118 | 6.97 6.97 6.97
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Be 0.250 0.250 0.250
Ge 0.000 0.000 0.000 |
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