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: AgSbTe2.
The XRD pattern shows main peaks at: 29.2°(1.0), 41.8°(0.66), 51.8°(0.23), 60.5°(0.12), 68.6°(0.16), 76.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-154011 | 8.65 8.65 8.65
60 60 60
Ag 0.000 0.000 0.000
Ag 0.500 0.500 -0.000
Ag 0.500 0.000 0.500
Ag 0.500 0.000 -0.000
Sb 0.500 0.500 0.500
Sb 0.000 0.000 0.500
Sb 0.000 0.500 -0.000
Sb 0.000 0.500 0.500
Te 0.255 0.755 0.236
Te 0.745 0.245 0.764
Te 0.745 0.245 0.245
Te 0.255 0.755 0.755
Te 0.745 0.764 0.245
Te 0.255 0.236 0.755... |
Below is a description of a material. | The chemical formula is: InSn3.
The XRD pattern shows main peaks at: 32.1°(1.0), 37.3°(0.52), 53.7°(0.35), 64.0°(0.45), 67.2°(0.13), 79.5°(0.06), 88.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166232 | 4.82 4.82 4.82
90 90 90
In -0.000 -0.000 0.000
Sn 0.500 0.000 0.500
Sn -0.000 0.500 0.500
Sn 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: ZnBi5.
The XRD pattern shows main peaks at: 24.3°(0.09), 28.2°(1.0), 33.8°(0.13), 40.1°(0.41), 40.5°(0.3), 49.7°(0.22), 58.3°(0.11), 59.1°(0.1), 65.7°(0.19), 73.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123866 | 4.50 4.50 10.86
90 90 120
Zn 0.000 0.000 0.250
Bi 0.667 0.333 0.115
Bi 0.667 0.333 0.568
Bi 0.333 0.667 0.385
Bi 0.333 0.667 0.932
Bi 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: CdSiP2.
The XRD pattern shows main peaks at: 17.6°(0.31), 27.7°(1.0), 29.7°(0.17), 31.2°(0.11), 36.1°(0.19), 44.7°(0.19), 46.7°(0.38), 53.4°(0.26), 56.9°(0.12), 65.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-2367 | 5.73 5.73 6.67
115 115 90
Cd 0.250 0.750 0.500
Cd 0.000 0.000 0.000
Si 0.500 0.500 0.000
Si 0.750 0.250 0.500
P 0.830 0.875 0.250
P 0.625 0.170 0.750
P 0.420 0.375 0.250
P 0.125 0.580 0.750 |
Below is a description of a material. | The chemical formula is: KGe2Ir2.
The XRD pattern shows main peaks at: 15.4°(1.0), 30.1°(0.12), 31.2°(0.12), 31.6°(0.16), 34.0°(0.83), 43.1°(0.44), 43.9°(0.61), 46.0°(0.26), 54.2°(0.1), 57.3°(0.27), 62.6°(0.15), 64.9°(0.13), 66.1°(0.06), 73.2°(0.18), 79.6°(0.21), 81.2°(0.12).
Generate atomic structure description with ... | JVASP-155660 | 6.46 6.46 6.46
142 142 54
K 0.000 0.000 0.000
Ge 0.364 0.364 -0.000
Ge 0.636 0.636 0.000
Ir 0.750 0.250 0.500
Ir 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: BaSbO2.
The XRD pattern shows main peaks at: 28.9°(1.0), 32.8°(0.28), 33.8°(0.56), 47.8°(0.37), 48.5°(0.2), 56.2°(0.18), 57.4°(0.31), 59.8°(0.19), 71.0°(0.06), 77.3°(0.16), 78.4°(0.07), 78.8°(0.07), 80.5°(0.07), 81.0°(0.09), 88.6°(0.06).
Generate atomic structure description with lattice length... | JVASP-135882 | 3.75 3.75 5.46
90 90 90
Ba 0.500 0.500 0.535
Sb 0.000 0.000 0.030
O 0.000 0.000 0.401
O 0.500 0.500 0.043 |
Below is a description of a material. | The chemical formula is: YbAgMo2O8.
The XRD pattern shows main peaks at: 29.1°(1.0), 31.9°(0.13), 34.6°(0.19), 47.8°(0.28), 49.7°(0.13), 55.2°(0.15), 58.6°(0.27), 60.3°(0.11), 77.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-144636 | 6.70 6.70 6.70
134 134 66
Yb 0.500 0.500 -0.000
Ag 0.750 0.250 0.500
Mo 0.250 0.750 0.500
Mo 0.000 0.000 0.000
O 0.752 0.673 0.596
O 0.078 0.156 0.404
O 0.844 0.248 0.922
O 0.327 0.922 0.078
O 0.184 0.596 0.103
O 0.493 0.081 0.897
O 0.919 0.816 0.412
O 0.404 0.507 0.588 |
Below is a description of a material. | The chemical formula is: BeZnNi4.
The XRD pattern shows main peaks at: 23.5°(0.48), 27.2°(0.14), 38.9°(0.15), 46.0°(1.0), 48.1°(0.62), 56.2°(0.13), 61.7°(0.09), 75.4°(0.31), 83.5°(0.27), 88.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67724 | 4.63 4.63 4.63
60 60 60
Be 0.000 0.000 0.000
Zn 0.250 0.250 0.250
Ni 0.124 0.625 0.625
Ni 0.625 0.625 0.625
Ni 0.625 0.124 0.625
Ni 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: LiEr2Sn.
The XRD pattern shows main peaks at: 21.2°(0.16), 24.5°(0.26), 34.9°(1.0), 41.2°(0.09), 43.1°(0.07), 50.2°(0.18), 56.7°(0.1), 62.6°(0.36), 73.8°(0.12), 84.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161266 | 5.14 5.14 5.14
60 60 60
Li 0.250 0.250 0.250
Er 0.000 0.000 0.000
Er 0.500 0.500 0.500
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Li5BiO5.
The XRD pattern shows main peaks at: 15.7°(1.0), 19.0°(0.41), 20.1°(0.54), 22.9°(0.93), 25.9°(0.42), 28.7°(0.27), 29.7°(0.32), 30.9°(0.16), 31.6°(0.12), 34.9°(0.2), 35.8°(0.12), 36.5°(0.14), 41.0°(0.34), 42.3°(0.2), 42.7°(0.17), 43.3°(0.13), 45.4°(0.2), 47.3°(0.13), 60.4°(0.11), 61.7°(... | JVASP-13019 | 4.27 5.40 6.02
108 90 113
Li 0.706 0.411 0.358
Li 0.994 0.988 0.515
Li 0.306 0.611 0.156
Li 0.682 0.364 0.875
Li 0.282 0.564 0.673
Bi 0.994 0.988 0.015
O 0.844 0.688 0.197
O 0.494 0.988 0.016
O 0.163 0.325 0.344
O 0.825 0.650 0.687
O 0.144 0.288 0.834 |
Below is a description of a material. | The chemical formula is: BaTlSe4.
The XRD pattern shows main peaks at: 17.7°(0.08), 29.2°(0.57), 34.4°(1.0), 35.9°(0.21), 51.7°(0.23), 55.1°(0.37), 60.5°(0.29), 68.6°(0.09), 71.5°(0.12), 72.4°(0.08), 83.6°(0.12), 86.3°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-185936 | 6.12 6.12 6.12
60 60 60
Ba 0.750 0.750 0.750
Tl -0.000 -0.000 -0.000
Se 0.877 0.374 0.374
Se 0.374 0.374 0.877
Se 0.374 0.877 0.374
Se 0.374 0.374 0.374 |
Below is a description of a material. | The chemical formula is: ZrTaRu2.
The XRD pattern shows main peaks at: 24.0°(0.07), 39.6°(1.0), 57.3°(0.18), 71.9°(0.35), 85.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187915 | 4.55 4.55 4.55
60 59 59
Ru 0.000 1.000 1.000
Ru 0.500 0.500 0.500
Zr 0.250 0.250 0.250
Ta 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ThGeI6.
The XRD pattern shows main peaks at: 13.7°(0.14), 18.8°(0.34), 25.9°(0.08), 27.2°(1.0), 29.4°(0.08), 30.6°(0.11), 35.5°(0.49), 39.2°(0.11), 42.0°(0.36), 50.0°(0.07), 50.7°(0.16), 56.1°(0.13), 67.9°(0.14), 72.5°(0.12).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-140777 | 7.46 7.46 13.78
90 90 120
Th 0.000 0.000 0.500
Th 0.000 0.000 0.000
Ge 0.667 0.333 0.750
Ge 0.333 0.667 0.250
I 0.655 -0.009 0.627
I 0.345 0.009 0.373
I 0.009 0.664 0.627
I 0.655 0.664 0.873
I -0.009 0.336 0.373
I 0.345 0.336 0.127
I 0.336 0.345 0.627
I 0.009 0.345 0.873
I 0.664 0.655 0.373
I -0.009 0.655 0.127
I 0.336... |
Below is a description of a material. | The chemical formula is: NaP.
The XRD pattern shows main peaks at: 17.1°(0.62), 17.6°(0.31), 23.3°(0.28), 31.0°(0.7), 33.0°(0.14), 33.7°(0.28), 34.4°(1.0), 35.1°(0.54), 36.2°(0.4), 38.3°(0.33), 38.7°(0.29), 41.8°(0.39), 43.4°(0.14), 44.5°(0.28), 44.9°(0.35), 51.5°(0.2), 57.0°(0.16), 58.3°(0.15), 61.2°(0.15), 64.6°(0.15... | JVASP-10122 | 5.65 6.03 10.08
90 90 90
Na 0.344 0.826 0.718
Na 0.844 0.674 0.282
Na 0.656 0.326 0.782
Na 0.156 0.174 0.218
Na 0.616 0.114 0.419
Na 0.116 0.386 0.581
Na 0.384 0.614 0.081
Na 0.884 0.886 0.919
P 0.116 0.946 0.465
P 0.616 0.554 0.535
P 0.884 0.446 0.035
P 0.384 0.054 0.965
P 0.847 0.824 0.618
P 0.347 0.676 0.382
P 0.153... |
Below is a description of a material. | The chemical formula is: TiGaPt.
The XRD pattern shows main peaks at: 23.3°(0.3), 28.5°(0.51), 32.6°(0.3), 40.5°(0.61), 40.9°(1.0), 50.6°(0.12), 53.3°(0.44), 55.7°(0.09), 58.9°(0.22), 67.0°(0.11), 68.3°(0.07), 74.2°(0.22), 82.8°(0.25), 83.7°(0.13), 88.7°(0.11).
Generate atomic structure description with lattice lengths... | JVASP-18262 | 4.41 4.41 5.49
90 90 120
Ti 0.000 0.000 0.000
Ti 0.000 0.000 0.500
Ga 0.333 0.667 0.250
Ga 0.667 0.333 0.750
Pt 0.333 0.667 0.750
Pt 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Li5SbS.
The XRD pattern shows main peaks at: 10.7°(0.18), 18.0°(0.4), 21.4°(0.13), 23.7°(0.57), 24.5°(1.0), 25.9°(0.61), 29.0°(0.25), 32.4°(0.09), 32.8°(0.09), 36.3°(0.13), 37.4°(0.15), 37.9°(0.22), 38.8°(0.25), 42.5°(0.09), 44.0°(0.12), 44.9°(0.11), 45.6°(0.15), 46.4°(0.14), 48.0°(0.09), 49.6°... | JVASP-52357 | 4.82 8.64 6.15
89 91 106
Li 0.180 0.924 0.090
Li 0.198 0.382 0.995
Li 0.364 0.728 0.750
Li 0.184 0.382 0.505
Li 0.255 0.076 0.590
Li 0.745 0.924 0.410
Li 0.816 0.618 0.495
Li 0.636 0.272 0.250
Li 0.802 0.618 0.005
Li 0.820 0.076 0.910
Sb 0.333 0.666 0.250
Sb 0.667 0.334 0.750
S 0.074 0.149 0.250
S 0.926 0.851 0.750 |
Below is a description of a material. | The chemical formula is: Ca2HgTe2F2.
The XRD pattern shows main peaks at: 9.2°(0.69), 21.6°(0.33), 23.5°(1.0), 28.5°(0.79), 32.1°(0.15), 35.4°(0.43), 36.0°(0.96), 41.9°(0.23), 43.5°(0.27), 44.0°(0.41), 47.1°(0.12), 50.4°(0.26), 53.2°(0.26), 57.7°(0.21), 63.6°(0.16), 63.9°(0.14), 66.4°(0.17), 75.6°(0.22), 79.4°(0.09), 8... | JVASP-155563 | 4.12 4.12 9.64
90 90 90
Ca 0.500 0.000 0.372
Ca 0.000 0.500 0.628
Hg 0.000 0.000 0.000
Te 0.000 0.500 0.205
Te 0.500 0.000 0.795
F 0.000 0.000 0.500
F 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaSi2.
The XRD pattern shows main peaks at: 16.5°(0.16), 25.1°(0.34), 30.2°(1.0), 33.3°(0.14), 42.2°(0.22), 44.2°(0.25), 47.5°(0.07), 54.5°(0.17), 56.5°(0.18), 57.6°(0.14), 62.7°(0.06), 72.6°(0.15), 75.4°(0.06), 79.9°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-14901 | 4.10 4.10 5.38
90 90 120
Ba 0.000 0.000 0.000
Si 0.667 0.333 0.567
Si 0.333 0.667 0.433 |
Below is a description of a material. | The chemical formula is: TmGeIr.
The XRD pattern shows main peaks at: 17.5°(0.1), 27.3°(0.3), 33.8°(0.22), 34.2°(0.83), 35.5°(0.38), 35.8°(1.0), 37.9°(0.23), 41.4°(0.73), 41.7°(0.46), 42.3°(0.55), 43.6°(0.1), 56.4°(0.19), 58.1°(0.13), 60.0°(0.13), 60.9°(0.29), 68.1°(0.4), 72.2°(0.1), 73.1°(0.12), 76.7°(0.1), 78.2°(0.1)... | JVASP-168213 | 4.27 6.78 7.61
90 90 90
Tm 0.750 0.992 0.808
Tm 0.750 0.492 0.692
Tm 0.250 0.008 0.192
Tm 0.250 0.508 0.308
Ge 0.750 0.711 0.111
Ge 0.750 0.211 0.389
Ge 0.250 0.289 0.889
Ge 0.250 0.789 0.611
Ir 0.750 0.335 0.066
Ir 0.750 0.835 0.434
Ir 0.250 0.665 0.934
Ir 0.250 0.165 0.566 |
Below is a description of a material. | The chemical formula is: DyTaRu2.
The XRD pattern shows main peaks at: 27.3°(0.07), 39.0°(1.0), 56.4°(0.16), 70.7°(0.33), 83.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41508 | 4.62 4.62 4.62
60 60 60
Dy 0.250 0.250 0.250
Ta 0.750 0.750 0.750
Ru -0.000 1.000 0.000
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: YbAl2Ga2.
The XRD pattern shows main peaks at: 16.1°(0.44), 22.6°(0.13), 29.9°(0.72), 32.3°(1.0), 34.2°(0.91), 42.8°(0.53), 46.6°(0.54), 54.7°(0.47), 62.2°(0.18), 65.1°(0.44), 68.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92426 | 4.22 4.22 6.26
109 109 90
Yb 0.000 0.000 0.000
Al 0.250 0.750 0.500
Al 0.750 0.250 0.500
Ga 0.612 0.612 0.224
Ga 0.388 0.388 0.776 |
Below is a description of a material. | The chemical formula is: Li8Dy.
The XRD pattern shows main peaks at: 4.0°(1.0), 7.9°(0.24), 11.9°(0.11), 15.9°(0.06), 32.6°(0.06), 33.3°(0.07), 36.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125928 | 3.20 3.20 22.27
90 90 119
Li 0.000 0.000 0.233
Li 0.000 0.000 -0.012
Li 0.333 0.667 0.449
Li 0.667 0.333 0.557
Li 0.667 0.333 0.342
Li 0.000 0.000 0.774
Li 0.333 0.667 0.880
Li 0.333 0.667 0.666
Dy 0.667 0.333 0.110 |
Below is a description of a material. | The chemical formula is: YB3.
The XRD pattern shows main peaks at: 21.8°(0.26), 29.1°(0.69), 36.7°(1.0), 44.3°(0.13), 51.7°(0.13), 53.9°(0.24), 56.7°(0.3), 60.4°(0.16), 76.5°(0.11), 77.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185233 | 3.54 3.54 4.09
89 90 120
Y 0.528 0.000 0.688
B 0.028 0.000 0.186
B 0.028 0.500 0.189
B 0.528 0.500 0.188 |
Below is a description of a material. | The chemical formula is: Nb3Sn.
The XRD pattern shows main peaks at: 33.6°(0.45), 37.7°(0.98), 41.5°(1.0), 60.1°(0.06), 62.8°(0.2), 65.5°(0.53), 70.7°(0.17), 80.6°(0.14), 83.0°(0.2), 85.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19668 | 5.33 5.33 5.33
90 90 90
Nb 0.250 0.000 0.500
Nb 0.750 0.000 0.500
Nb 0.000 0.500 0.250
Nb 0.000 0.500 0.750
Nb 0.500 0.750 0.000
Nb 0.500 0.250 0.000
Sn 0.000 0.000 0.000
Sn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Zr2TcOs.
The XRD pattern shows main peaks at: 23.5°(0.07), 27.2°(0.05), 38.8°(1.0), 56.0°(0.15), 70.3°(0.32), 83.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193386 | 4.64 4.64 4.64
60 60 60
Os 0.250 0.250 0.250
Tc 0.750 0.750 0.750
Zr 0.000 0.000 -0.000
Zr 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: K2NaCuF6.
The XRD pattern shows main peaks at: 18.6°(0.42), 21.5°(0.18), 30.6°(1.0), 37.7°(0.19), 43.9°(0.73), 54.4°(0.32), 63.8°(0.4), 80.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11143 | 5.84 5.84 5.84
60 60 60
K 0.250 0.250 0.250
K 0.750 0.750 0.750
Na 0.500 0.500 0.500
Cu 0.000 0.000 0.000
F 0.232 0.768 0.768
F 0.232 0.768 0.232
F 0.768 0.232 0.768
F 0.232 0.232 0.768
F 0.768 0.232 0.232
F 0.768 0.768 0.232 |
Below is a description of a material. | The chemical formula is: DyNbO4.
The XRD pattern shows main peaks at: 12.8°(0.54), 13.6°(0.69), 23.2°(1.0), 25.8°(0.82), 26.7°(0.61), 27.5°(0.44), 30.3°(0.57), 33.5°(0.52), 35.3°(0.36), 36.1°(0.37), 39.1°(0.3), 39.8°(0.29), 45.2°(0.36), 47.7°(0.24), 52.4°(0.41), 52.7°(0.24), 53.3°(0.19), 55.0°(0.25), 56.3°(0.23), 58.9°... | JVASP-45989 | 4.01 7.09 7.21
105 90 106
Dy 0.800 0.608 0.211
Dy 0.191 0.390 0.788
Nb 0.897 0.803 0.794
Nb 0.093 0.195 0.205
O 0.946 0.900 0.131
O 0.862 0.733 0.527
O 0.236 0.481 0.139
O 0.372 0.752 0.810
O 0.619 0.246 0.189
O 0.754 0.517 0.861
O 0.129 0.265 0.472
O 0.045 0.097 0.868 |
Below is a description of a material. | The chemical formula is: Mn2Sb.
The XRD pattern shows main peaks at: 26.6°(0.29), 27.8°(0.17), 32.2°(0.34), 35.2°(0.37), 36.2°(0.1), 42.3°(0.17), 43.1°(1.0), 46.2°(0.44), 54.2°(0.12), 54.8°(0.1), 57.5°(0.05), 62.6°(0.05), 64.5°(0.17), 67.5°(0.14), 76.8°(0.14), 78.5°(0.06), 83.0°(0.21), 83.5°(0.27).
Generate atomic stru... | JVASP-94280 | 3.93 3.93 6.41
90 90 90
Mn 0.500 0.500 0.000
Mn 0.000 0.000 0.000
Mn 0.500 0.000 0.271
Mn 0.000 0.500 0.729
Sb 0.500 0.000 0.704
Sb 0.000 0.500 0.296 |
Below is a description of a material. | The chemical formula is: ZnRh3.
The XRD pattern shows main peaks at: 40.8°(1.0), 47.5°(0.5), 69.4°(0.29), 83.8°(0.37), 88.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126616 | 3.83 3.83 3.83
90 90 90
Zn 0.000 0.500 0.000
Rh 0.000 0.000 0.500
Rh 0.500 0.500 0.500
Rh 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaLa2Er.
The XRD pattern shows main peaks at: 18.6°(0.15), 30.5°(1.0), 36.0°(0.09), 43.7°(0.19), 54.3°(0.43), 63.6°(0.13), 72.2°(0.17), 88.4°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157118 | 5.85 5.85 5.85
60 60 60
Ca 0.250 0.250 0.250
La 0.000 0.000 0.000
La 0.500 0.500 0.500
Er 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Nb5N2O2.
The XRD pattern shows main peaks at: 34.5°(1.0), 35.6°(0.89), 39.5°(0.57), 41.3°(0.87), 44.8°(0.13), 50.3°(0.09), 57.0°(0.12), 58.4°(0.31), 59.8°(0.25), 67.7°(0.11), 69.8°(0.09), 70.9°(0.12), 71.5°(0.11), 72.7°(0.12), 75.4°(0.1), 89.6°(0.05).
Generate atomic structure description with ... | JVASP-109376 | 5.43 5.43 6.84
51 51 47
Nb 0.582 0.582 0.622
Nb 0.771 0.771 0.822
Nb 0.999 0.999 0.979
Nb 0.222 0.222 0.139
Nb 0.400 0.400 0.451
N 0.486 0.486 0.040
N 0.697 0.697 0.210
O 0.908 0.908 0.385
O 0.135 0.135 0.552 |
Below is a description of a material. | The chemical formula is: TlGeCl3.
The XRD pattern shows main peaks at: 16.9°(0.31), 23.5°(1.0), 24.4°(0.89), 28.3°(0.13), 29.8°(0.5), 34.1°(0.9), 37.7°(0.25), 40.7°(0.26), 42.3°(0.39), 42.9°(0.21), 48.0°(0.2), 49.9°(0.3), 61.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-120092 | 5.27 5.27 5.27
87 87 87
Tl 0.953 0.951 0.939
Ge 0.492 0.490 0.479
Cl 0.022 0.514 0.505
Cl 0.517 0.515 0.011
Cl 0.516 0.020 0.505 |
Below is a description of a material. | The chemical formula is: LiZrN.
The XRD pattern shows main peaks at: 29.6°(1.0), 34.3°(0.44), 49.3°(0.51), 58.6°(0.41), 61.5°(0.11), 72.3°(0.07), 80.1°(0.14), 82.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-136933 | 3.69 3.69 3.69
60 60 60
Li 0.750 0.750 0.750
Zr 0.250 0.250 0.250
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mn2AlRe.
The XRD pattern shows main peaks at: 26.4°(0.61), 30.6°(0.13), 43.8°(1.0), 51.9°(0.31), 63.7°(0.16), 70.2°(0.12), 72.3°(0.05), 80.6°(0.3), 86.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41230 | 4.13 4.13 4.13
60 60 60
Mn 0.000 0.000 0.000
Mn 0.500 0.500 0.500
Al 0.250 0.250 0.250
Re 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MnSiRh2.
The XRD pattern shows main peaks at: 29.8°(0.24), 42.7°(1.0), 52.9°(0.06), 62.0°(0.15), 70.3°(0.08), 78.2°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41253 | 4.24 4.24 4.24
59 60 60
Mn 0.250 0.250 0.250
Si 0.750 0.750 0.750
Rh 0.000 0.000 1.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MnBe4Al.
The XRD pattern shows main peaks at: 25.4°(1.0), 29.4°(0.16), 42.1°(0.99), 49.8°(0.93), 61.0°(0.08), 76.9°(0.3), 82.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173035 | 4.29 4.29 4.29
90 60 119
Mn -0.000 0.000 -0.000
Be 0.747 0.373 0.880
Be 0.253 0.373 0.373
Be 0.253 0.880 0.373
Be 0.747 0.373 0.373
Al 0.500 0.750 0.750 |
Below is a description of a material. | The chemical formula is: LiVO2.
The XRD pattern shows main peaks at: 17.5°(1.0), 37.3°(0.07), 38.4°(0.38), 41.5°(0.28), 46.3°(0.57), 52.4°(0.15), 59.6°(0.22), 67.3°(0.19), 70.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169602 | 2.78 2.78 10.13
89 90 120
Li 0.333 0.667 0.243
Li 0.667 0.333 0.743
V 0.333 0.667 0.499
V 0.667 0.333 -0.001
O 0.333 0.667 0.879
O 0.000 0.000 0.119
O -0.000 -0.000 0.619
O 0.667 0.333 0.379 |
Below is a description of a material. | The chemical formula is: BaNa2Ge.
The XRD pattern shows main peaks at: 12.1°(0.06), 21.1°(0.62), 24.4°(0.46), 30.1°(0.63), 32.5°(1.0), 39.1°(0.3), 43.0°(0.26), 48.4°(0.19), 50.1°(0.22), 54.9°(0.57), 59.4°(0.13), 62.5°(0.08), 68.0°(0.13), 70.9°(0.1), 72.1°(0.21), 76.2°(0.09), 87.9°(0.14).
Generate atomic structure descr... | JVASP-65584 | 4.21 4.21 7.30
90 90 90
Ba 0.500 0.500 0.000
Na 0.000 0.000 0.687
Na 0.000 0.000 0.313
Ge 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ta4C3.
The XRD pattern shows main peaks at: 33.5°(0.28), 35.0°(0.56), 36.2°(1.0), 39.0°(0.91), 40.7°(0.08), 44.5°(0.19), 53.6°(0.1), 59.0°(0.36), 70.4°(0.41), 71.2°(0.13), 73.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103048 | 10.42 10.42 10.42
17 17 17
Ta 0.627 0.627 0.627
Ta 0.376 0.376 0.376
Ta 0.790 0.790 0.790
Ta 0.206 0.206 0.206
C 0.497 0.497 0.497
C 0.004 0.004 0.004
C 0.915 0.915 0.915 |
Below is a description of a material. | The chemical formula is: Nb2S.
The XRD pattern shows main peaks at: 19.1°(0.05), 28.4°(0.17), 33.4°(0.44), 38.7°(0.11), 39.7°(1.0), 48.0°(0.12), 48.8°(0.08), 55.0°(0.09), 56.1°(0.09), 64.0°(0.12), 66.0°(0.12), 70.9°(0.15), 77.3°(0.05), 82.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-181705 | 5.93 3.28 4.94
89 49 56
Nb 0.754 0.351 0.694
Nb 0.452 0.154 0.393
S 0.055 0.050 0.996 |
Below is a description of a material. | The chemical formula is: NaTaN2.
The XRD pattern shows main peaks at: 15.7°(1.0), 31.7°(0.21), 33.4°(0.41), 34.7°(0.47), 39.4°(0.59), 42.6°(0.18), 50.5°(0.16), 54.9°(0.2), 58.8°(0.17), 61.3°(0.17), 64.8°(0.1), 68.4°(0.16), 70.1°(0.07), 73.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-1504 | 5.94 5.94 5.94
30 30 30
Na 0.500 0.500 0.500
Ta 0.000 0.000 0.000
N 0.731 0.731 0.731
N 0.269 0.269 0.269 |
Below is a description of a material. | The chemical formula is: Mn3Cu2O8.
The XRD pattern shows main peaks at: 18.3°(0.26), 18.9°(0.3), 24.1°(0.64), 27.0°(0.39), 28.5°(0.67), 32.7°(0.52), 35.2°(0.7), 36.6°(0.72), 37.0°(1.0), 40.1°(0.57), 43.0°(0.24), 46.3°(0.32), 51.6°(0.5), 55.7°(0.16), 56.5°(0.48), 58.5°(0.16), 59.0°(0.23), 62.0°(0.13), 65.7°(0.25), 66.6°... | JVASP-153668 | 5.54 5.54 4.92
81 81 61
Mn 0.000 0.000 0.500
Mn 0.257 0.743 -0.000
Mn 0.743 0.257 -0.000
Cu 0.709 0.709 0.429
Cu 0.291 0.291 0.571
O 0.113 0.654 0.356
O 0.346 0.887 0.644
O 0.887 0.346 0.644
O 0.654 0.113 0.356
O 0.609 0.609 0.106
O 0.391 0.391 0.894
O 0.897 0.897 0.860
O 0.103 0.103 0.140 |
Below is a description of a material. | The chemical formula is: CuS.
The XRD pattern shows main peaks at: 10.8°(0.15), 27.2°(0.24), 27.7°(0.41), 29.3°(0.69), 31.6°(1.0), 31.8°(0.99), 38.7°(0.17), 47.7°(0.62), 48.2°(0.49), 50.7°(0.24), 53.0°(0.1), 55.7°(0.18), 58.8°(0.3), 63.4°(0.07), 76.7°(0.07), 78.4°(0.1), 79.5°(0.06), 89.7°(0.1).
Generate atomic structur... | JVASP-152238 | 3.82 3.82 16.36
90 90 120
Cu 0.606 0.394 0.250
Cu 0.394 0.606 0.750
Cu 0.659 0.341 0.892
Cu 0.341 0.659 0.392
Cu 0.659 0.341 0.608
Cu 0.341 0.659 0.108
S 0.724 0.276 0.750
S 0.276 0.724 0.250
S 0.993 0.007 0.935
S 0.007 0.993 0.435
S 0.993 0.007 0.565
S 0.007 0.993 0.065 |
Below is a description of a material. | The chemical formula is: V3N.
The XRD pattern shows main peaks at: 36.2°(0.34), 41.2°(1.0), 43.6°(0.5), 50.1°(0.48), 61.5°(0.14), 71.8°(0.18), 75.0°(0.15), 76.9°(0.07), 81.6°(0.12), 89.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185460 | 4.74 4.74 2.68
112 112 106
V 0.772 0.128 0.386
V 0.128 0.772 0.386
V 0.483 0.483 0.097
N 0.127 0.127 0.142 |
Below is a description of a material. | The chemical formula is: Li2InAg.
The XRD pattern shows main peaks at: 23.5°(1.0), 38.8°(0.93), 45.9°(0.48), 56.1°(0.15), 70.3°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18586 | 4.64 4.64 4.64
60 60 60
Li 0.250 0.250 0.250
Li 0.500 0.500 0.500
In 0.000 0.000 0.000
Ag 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CdCuF4.
The XRD pattern shows main peaks at: 17.1°(0.06), 29.1°(1.0), 33.2°(0.18), 34.6°(0.05), 47.7°(0.17), 48.7°(0.36), 56.8°(0.26), 58.7°(0.12), 60.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10482 | 5.39 5.39 6.44
114 114 90
Cd 0.750 0.750 0.500
Cd 0.250 0.250 0.500
Cu 0.500 -0.000 0.000
Cu 0.000 0.500 -0.000
F 0.946 0.446 0.256
F 0.691 0.191 0.744
F 0.054 0.554 0.744
F 0.191 0.054 0.744
F 0.309 0.809 0.256
F 0.446 0.309 0.256
F 0.809 0.946 0.256
F 0.554 0.691 0.744 |
Below is a description of a material. | The chemical formula is: Li2FeP2S6.
The XRD pattern shows main peaks at: 13.8°(0.59), 17.5°(0.36), 22.4°(0.24), 27.8°(0.24), 33.1°(0.13), 33.6°(1.0), 41.8°(0.3), 45.6°(0.15), 46.1°(0.13), 53.0°(0.19), 54.3°(0.34), 57.5°(0.05), 62.1°(0.09), 65.4°(0.12), 83.0°(0.1).
Generate atomic structure description with lattice leng... | JVASP-111808 | 5.86 5.86 6.41
90 90 120
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Fe 0.667 0.333 0.500
P 0.333 0.667 0.670
P 0.333 0.667 0.330
S 0.976 0.337 0.737
S 0.361 0.024 0.737
S 0.663 0.639 0.737
S 0.663 0.024 0.263
S 0.361 0.337 0.263
S 0.976 0.639 0.263 |
Below is a description of a material. | The chemical formula is: LaSiRu.
The XRD pattern shows main peaks at: 12.5°(0.38), 24.3°(0.76), 29.6°(0.1), 32.2°(0.86), 32.8°(0.62), 38.1°(0.26), 39.2°(1.0), 42.3°(0.65), 49.4°(0.23), 54.6°(0.3), 56.2°(0.21), 58.2°(0.3), 60.6°(0.12), 61.4°(0.22), 71.1°(0.16), 72.8°(0.19), 73.8°(0.14), 74.6°(0.15), 75.3°(0.29), 86.7°(0... | JVASP-86462 | 4.27 4.27 7.09
90 90 90
La 0.750 0.750 0.320
La 0.250 0.250 0.680
Si 0.750 0.750 0.831
Si 0.250 0.250 0.169
Ru 0.750 0.250 0.000
Ru 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: KBaTl.
The XRD pattern shows main peaks at: 18.6°(0.67), 21.5°(0.1), 30.5°(1.0), 36.0°(0.42), 43.7°(0.19), 47.9°(0.19), 54.3°(0.41), 57.9°(0.14), 63.6°(0.12), 66.9°(0.13), 72.2°(0.16), 83.4°(0.08), 88.3°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64845 | 5.85 5.85 5.85
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Tl 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeTeIr4.
The XRD pattern shows main peaks at: 20.7°(0.68), 24.0°(0.06), 34.2°(0.05), 40.3°(1.0), 42.2°(0.72), 49.1°(0.25), 53.8°(0.17), 65.3°(0.32), 71.9°(0.28), 75.8°(0.13), 85.8°(0.11), 87.1°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-65222 | 5.25 5.25 5.25
60 60 60
Be 0.000 0.000 0.000
Te 0.250 0.250 0.250
Ir 0.124 0.625 0.625
Ir 0.625 0.625 0.625
Ir 0.625 0.124 0.625
Ir 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: USi2.
The XRD pattern shows main peaks at: 23.2°(0.18), 25.3°(0.6), 34.6°(1.0), 44.7°(0.27), 47.3°(0.08), 50.9°(0.16), 52.0°(0.09), 54.5°(0.15), 57.7°(0.23), 67.1°(0.19), 70.9°(0.08), 73.0°(0.07), 75.8°(0.21), 79.7°(0.1), 89.8°(0.09).
Generate atomic structure description with lattice lengths, ... | JVASP-19926 | 4.06 4.06 3.84
90 90 120
U 0.000 0.000 0.000
Si 0.667 0.333 0.500
Si 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Sr2PtAu.
The XRD pattern shows main peaks at: 15.6°(0.29), 22.5°(0.41), 24.8°(0.15), 29.7°(0.84), 31.4°(0.18), 37.3°(1.0), 38.9°(0.32), 42.9°(0.24), 45.4°(0.17), 50.8°(0.09), 54.1°(0.07), 58.0°(0.21), 59.3°(0.19), 61.1°(0.2), 64.9°(0.09), 69.4°(0.19), 70.5°(0.07), 74.9°(0.25), 85.0°(0.09).
Gene... | JVASP-104928 | 6.07 6.07 4.63
90 90 139
Sr 0.139 0.861 0.500
Sr 0.862 0.138 0.000
Pt 0.420 0.580 0.500
Au 0.579 0.421 0.000 |
Below is a description of a material. | The chemical formula is: NpMoPO.
The XRD pattern shows main peaks at: 10.5°(0.08), 25.2°(0.62), 31.3°(1.0), 31.8°(0.29), 32.6°(0.16), 34.3°(0.51), 39.1°(0.34), 46.2°(0.07), 46.8°(0.39), 49.1°(0.11), 53.9°(0.19), 54.9°(0.32), 57.4°(0.37), 59.7°(0.13), 68.3°(0.12), 70.2°(0.08), 77.3°(0.1), 78.8°(0.11), 79.1°(0.12), 81.7°... | JVASP-159732 | 3.88 3.88 8.44
90 90 90
Np 0.000 0.000 0.148
Np 0.500 0.500 0.852
Mo 0.500 0.000 0.500
Mo 0.000 0.500 0.500
P 0.500 0.500 0.314
P 0.000 0.000 0.686
O 0.500 0.000 0.000
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: TiV2C2.
The XRD pattern shows main peaks at: 35.1°(0.17), 35.9°(0.1), 39.0°(0.58), 41.2°(1.0), 46.6°(0.07), 49.7°(0.09), 56.7°(0.16), 62.5°(0.32), 68.8°(0.12), 73.2°(0.1), 76.0°(0.23), 77.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189826 | 2.97 2.97 7.19
78 78 60
Ti -0.000 0.000 0.000
V 0.220 0.220 0.341
V 0.780 0.780 0.659
C 0.603 0.603 0.190
C 0.397 0.397 0.810 |
Below is a description of a material. | The chemical formula is: AgP3.
The XRD pattern shows main peaks at: 16.7°(0.48), 21.5°(0.3), 26.2°(0.23), 26.9°(0.15), 28.4°(0.16), 31.8°(0.21), 33.7°(0.54), 34.7°(1.0), 37.9°(0.16), 38.7°(0.08), 39.5°(0.12), 43.8°(0.26), 45.8°(0.07), 47.8°(0.34), 50.5°(0.32), 53.9°(0.17), 55.5°(0.12), 58.8°(0.08), 66.6°(0.12), 73.3°(0... | JVASP-138485 | 6.28 7.02 3.31
89 58 133
Ag 0.664 0.199 0.297
P 0.088 0.118 0.874
P 0.679 0.754 0.783
P 0.198 0.693 0.263 |
Below is a description of a material. | The chemical formula is: SrAs2O6.
The XRD pattern shows main peaks at: 16.2°(0.2), 26.5°(1.0), 32.8°(0.09), 36.3°(0.28), 45.5°(0.19), 49.8°(0.46), 59.6°(0.2), 65.4°(0.12), 75.1°(0.07), 83.3°(0.08), 86.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37767 | 4.94 4.94 10.91
90 90 119
Sr 0.000 0.000 0.750
Sr 0.000 0.000 0.250
As 0.333 0.667 0.000
As 0.667 0.333 0.000
As 0.333 0.667 0.500
As 0.667 0.333 0.500
O 0.000 0.617 0.097
O 0.383 0.383 0.403
O 0.000 0.617 0.403
O 0.617 0.000 0.403
O 0.617 0.617 0.597
O 0.617 0.617 0.903
O -0.000 0.383 0.597
O 0.617 0.000 0.097
O 0.383... |
Below is a description of a material. | The chemical formula is: Al3Ge.
The XRD pattern shows main peaks at: 21.6°(0.29), 30.7°(0.26), 37.8°(1.0), 44.0°(0.45), 49.5°(0.13), 54.6°(0.09), 63.9°(0.32), 68.3°(0.06), 76.7°(0.36), 80.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125504 | 4.12 4.12 4.12
90 90 90
Al 0.000 0.500 0.500
Al 0.500 0.000 0.500
Al 0.500 0.500 0.000
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AlAg2.
The XRD pattern shows main peaks at: 20.1°(0.14), 28.3°(0.38), 35.5°(0.13), 36.3°(0.22), 38.9°(0.35), 40.7°(1.0), 41.4°(0.28), 53.7°(0.08), 54.3°(0.12), 63.2°(0.07), 64.8°(0.12), 71.7°(0.17), 76.8°(0.09), 78.2°(0.15), 80.3°(0.08), 88.0°(0.06).
Generate atomic structure description with l... | JVASP-38018 | 5.06 5.06 4.63
90 90 121
Al 0.017 0.017 0.000
Al 0.650 0.650 0.500
Ag 0.682 0.361 0.000
Ag 0.361 0.682 0.000
Ag 0.306 0.984 0.500
Ag 0.984 0.306 0.500 |
Below is a description of a material. | The chemical formula is: CuNi2Sb.
The XRD pattern shows main peaks at: 25.7°(0.06), 42.5°(1.0), 61.7°(0.16), 77.8°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18563 | 4.25 4.25 4.25
60 60 60
Cu 0.000 0.000 0.000
Ni 0.750 0.750 0.750
Ni 0.250 0.250 0.250
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AcMg3.
The XRD pattern shows main peaks at: 20.0°(0.9), 23.1°(0.53), 32.9°(1.0), 38.7°(0.54), 40.5°(0.16), 47.2°(0.18), 51.7°(0.26), 53.1°(0.23), 58.7°(0.4), 62.6°(0.2), 68.9°(0.13), 72.5°(0.18), 73.7°(0.09), 78.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-37933 | 5.45 5.45 5.45
120 120 89
Ac 0.000 0.000 0.000
Mg 0.500 0.500 0.000
Mg 0.750 0.250 0.500
Mg 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: LiYScAl.
The XRD pattern shows main peaks at: 21.9°(0.22), 25.3°(0.53), 36.1°(1.0), 44.6°(0.13), 51.9°(0.18), 64.8°(0.34), 76.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191186 | 4.98 4.98 4.98
60 60 60
Y 0.750 0.750 0.750
Sc 0.250 0.250 0.250
Al 0.500 0.500 0.500
Li 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: ThAsS.
The XRD pattern shows main peaks at: 21.2°(0.16), 24.5°(1.0), 31.3°(0.25), 32.1°(0.18), 33.1°(0.25), 38.1°(0.69), 39.2°(0.33), 43.2°(0.06), 44.9°(0.31), 49.0°(0.09), 50.1°(0.07), 51.8°(0.28), 56.2°(0.14), 61.1°(0.2), 64.1°(0.09), 64.5°(0.11), 65.3°(0.1), 68.6°(0.07), 78.2°(0.18), 87.9°(0... | JVASP-35100 | 4.04 4.04 8.37
90 90 90
Th 0.500 0.000 0.720
Th 0.000 0.500 0.280
As 0.500 0.500 0.000
As 0.000 0.000 0.000
S 0.500 0.000 0.368
S 0.000 0.500 0.632 |
Below is a description of a material. | The chemical formula is: PmNdMg2.
The XRD pattern shows main peaks at: 23.1°(0.6), 32.9°(1.0), 40.6°(0.19), 47.3°(0.17), 53.2°(0.24), 58.8°(0.39), 69.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110025 | 5.44 5.44 5.44
60 60 60
Pm 0.000 0.000 0.000
Nd 0.500 0.500 0.500
Mg 0.750 0.750 0.750
Mg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CrO.
The XRD pattern shows main peaks at: 30.1°(0.08), 34.3°(0.13), 34.8°(1.0), 43.1°(0.14), 56.2°(0.36), 61.7°(0.15), 62.6°(0.13), 73.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104986 | 2.97 6.64 6.01
63 90 116
Cr 0.600 0.500 0.900
Cr 0.100 0.500 0.400
Cr 0.100 0.000 0.900
Cr 0.600 0.000 0.400
O 0.975 0.375 0.150
O 0.475 0.875 0.150
O 0.725 0.125 0.650
O 0.225 0.625 0.650 |
Below is a description of a material. | The chemical formula is: GePt.
The XRD pattern shows main peaks at: 20.9°(0.12), 27.8°(0.67), 28.9°(0.2), 30.5°(0.25), 31.8°(0.18), 40.8°(0.54), 41.7°(1.0), 42.5°(0.32), 46.7°(0.24), 48.6°(0.26), 50.5°(0.19), 58.4°(0.09), 65.8°(0.09), 66.5°(0.16), 67.4°(0.15), 69.7°(0.14), 70.6°(0.17), 71.3°(0.09), 83.8°(0.23), 86.0°(0... | JVASP-149856 | 3.75 5.87 6.18
90 90 90
Ge 0.250 0.189 0.412
Ge 0.750 0.311 0.912
Ge 0.750 0.811 0.588
Ge 0.250 0.689 0.088
Pt 0.250 -0.002 0.806
Pt 0.750 0.502 0.306
Pt 0.750 0.002 0.194
Pt 0.250 0.498 0.694 |
Below is a description of a material. | The chemical formula is: Rb2Li2SiO4.
The XRD pattern shows main peaks at: 10.6°(0.54), 22.6°(0.34), 23.5°(0.3), 27.1°(0.49), 27.5°(1.0), 30.0°(0.63), 31.9°(0.41), 32.2°(0.41), 32.7°(0.8), 33.9°(0.59), 34.3°(0.51), 34.9°(0.28), 35.2°(0.48), 37.8°(0.24), 38.2°(0.37), 43.4°(0.18), 45.1°(0.21), 48.3°(0.28), 57.3°(0.15), 65... | JVASP-10247 | 5.49 5.65 8.69
83 74 85
Rb 0.472 0.847 0.735
Rb 0.528 0.153 0.265
Rb 0.789 0.725 0.021
Rb 0.211 0.275 0.979
Li 0.930 0.184 0.438
Li 0.070 0.816 0.562
Li 0.696 0.593 0.420
Li 0.304 0.407 0.580
Si 0.854 0.314 0.721
Si 0.146 0.686 0.279
O 0.001 0.562 0.719
O -0.001 0.438 0.281
O 0.918 0.866 0.382
O 0.082 0.134 0.618
O 0.2... |
Below is a description of a material. | The chemical formula is: NaCoO2.
The XRD pattern shows main peaks at: 16.6°(0.86), 33.5°(0.23), 35.9°(0.68), 39.7°(0.36), 49.9°(1.0), 64.1°(0.12), 64.4°(0.29), 67.0°(0.09), 74.6°(0.14), 76.0°(0.08), 81.5°(0.18), 85.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106198 | 2.89 2.89 5.36
90 90 120
Na 0.000 0.000 0.500
Co 0.000 0.000 0.000
O 0.333 0.667 0.188
O 0.667 0.333 0.812 |
Below is a description of a material. | The chemical formula is: CeRhC2.
The XRD pattern shows main peaks at: 23.0°(0.16), 23.6°(0.1), 28.8°(0.56), 32.7°(1.0), 33.2°(0.48), 34.7°(0.55), 37.2°(0.72), 47.2°(0.46), 50.2°(0.13), 54.2°(0.19), 55.9°(0.13), 61.3°(0.14), 69.6°(0.19), 77.9°(0.18).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-112314 | 3.88 3.88 15.44
90 90 90
Ce 0.140 0.864 0.624
Ce 0.860 0.136 0.124
Ce 0.864 0.860 0.374
Ce 0.136 0.140 0.874
Rh 0.362 0.648 0.219
Rh 0.638 0.352 0.719
Rh 0.648 0.638 0.969
Rh 0.352 0.362 0.469
C 0.353 0.348 0.336
C 0.647 0.652 0.836
C 0.348 0.647 0.086
C 0.652 0.353 0.586
C 0.359 0.141 0.265
C 0.641 0.859 0.765
C 0.141... |
Below is a description of a material. | The chemical formula is: RbAlSeO.
The XRD pattern shows main peaks at: 22.8°(0.79), 25.7°(0.29), 28.8°(0.75), 32.6°(1.0), 35.8°(0.34), 37.1°(0.99), 41.9°(0.09), 44.0°(0.52), 47.1°(0.26), 51.6°(0.21), 52.9°(0.15), 55.6°(0.09), 56.1°(0.25), 59.6°(0.13), 61.3°(0.36), 64.7°(0.14), 69.6°(0.21), 79.2°(0.12), 80.7°(0.1), 83.7... | JVASP-159879 | 3.86 7.80 6.21
89 90 90
Rb 0.000 0.251 0.060
Rb 0.000 0.749 0.560
Al 0.500 0.884 0.060
Al 0.500 0.116 0.560
Se 0.000 0.693 0.060
Se 0.000 0.307 0.560
O 0.500 1.000 0.310
O 0.500 -0.000 0.810 |
Below is a description of a material. | The chemical formula is: BaAcNO.
The XRD pattern shows main peaks at: 17.9°(0.1), 23.5°(0.12), 24.2°(0.36), 27.2°(1.0), 27.8°(0.88), 36.7°(0.2), 41.7°(0.27), 43.1°(0.12), 48.1°(0.18), 48.5°(0.23), 50.5°(0.29), 51.7°(0.34), 56.1°(0.09), 66.5°(0.11), 67.2°(0.11), 68.2°(0.06), 69.8°(0.07), 72.3°(0.09), 80.4°(0.07), 84.4°(... | JVASP-159651 | 4.20 6.56 7.57
90 90 90
Ba -0.000 0.487 0.340
Ba 0.000 0.987 0.660
Ac 0.500 0.996 0.159
Ac 0.500 0.496 0.841
N 0.000 0.900 0.311
N -0.000 0.400 0.689
O 0.500 0.371 0.150
O 0.500 0.871 0.850 |
Below is a description of a material. | The chemical formula is: Fe7Ni5P4.
The XRD pattern shows main peaks at: 36.4°(0.23), 41.8°(1.0), 42.7°(0.49), 43.7°(0.66), 45.2°(0.58), 46.6°(1.0), 50.5°(0.21), 50.8°(0.18), 51.9°(0.37), 52.6°(0.21), 75.2°(0.08), 75.7°(0.12), 89.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-141129 | 4.38 6.70 6.71
84 71 71
Fe 0.697 0.970 0.181
Fe 0.847 0.029 0.816
Fe 0.337 0.815 0.969
Fe 0.128 0.180 0.025
Fe 0.374 0.668 0.608
Fe 0.010 0.607 0.332
Fe 0.946 0.394 0.671
Ni 0.080 0.955 0.389
Ni 0.419 0.050 0.608
Ni 0.966 0.608 0.956
Ni 0.532 0.389 0.051
Ni 0.667 0.331 0.394
P 0.230 0.245 0.336
P 0.803 0.754 0.661
P 0.... |
Below is a description of a material. | The chemical formula is: Li5Mn3Cr2O10.
The XRD pattern shows main peaks at: 12.8°(0.52), 18.5°(0.8), 22.8°(0.16), 26.6°(0.27), 29.9°(0.13), 33.5°(0.06), 35.5°(0.17), 36.3°(0.09), 37.5°(0.17), 43.1°(1.0), 44.3°(0.45), 62.6°(0.18), 63.3°(0.2), 63.8°(0.16), 79.4°(0.06).
Generate atomic structure description with lattice l... | JVASP-48346 | 5.11 5.14 7.69
103 108 99
Li 0.083 0.794 0.584
Li 0.717 0.608 0.220
Li 0.502 0.499 0.500
Li 0.921 0.205 0.417
Li 0.286 0.391 0.780
Mn 0.502 0.999 0.000
Mn 0.107 0.307 0.107
Mn 0.897 0.692 0.894
Cr 0.699 0.100 0.693
Cr 0.304 0.899 0.308
O 0.318 0.133 0.549
O 0.914 0.927 0.146
O 0.686 0.866 0.451
O 0.291 0.674 0.044
O 0.... |
Below is a description of a material. | The chemical formula is: MgSn2O5.
The XRD pattern shows main peaks at: 17.2°(1.0), 18.2°(0.17), 19.1°(0.09), 26.5°(0.2), 28.5°(0.61), 28.9°(0.16), 32.4°(0.23), 33.0°(0.31), 33.5°(0.3), 34.1°(0.22), 35.4°(0.36), 38.9°(0.17), 40.3°(0.15), 42.5°(0.1), 45.3°(0.32), 48.5°(0.09), 52.9°(0.25), 55.8°(0.18), 57.8°(0.13), 61.4°(... | JVASP-30677 | 3.19 5.16 12.56
86 89 89
Mg 0.749 0.861 0.265
Mg 0.249 0.140 0.734
Sn 0.250 0.405 0.109
Sn 0.749 0.596 0.891
Sn 0.749 0.618 0.601
Sn 0.249 0.382 0.399
O 0.749 0.383 0.748
O 0.249 0.617 0.252
O 0.749 0.654 0.057
O 0.250 0.347 0.942
O 0.749 0.642 0.431
O 0.249 0.359 0.569
O 0.749 0.146 0.372
O 0.249 0.854 0.628
O 0.249 0... |
Below is a description of a material. | The chemical formula is: CdH3.
The XRD pattern shows main peaks at: 19.4°(1.0), 23.4°(0.58), 30.0°(0.42), 31.1°(0.32), 35.8°(0.34), 37.8°(0.2), 38.6°(0.19), 39.5°(0.18), 42.6°(0.13), 43.2°(0.23), 44.0°(0.12), 45.6°(0.1), 47.1°(0.09), 47.7°(0.09), 50.1°(0.09), 51.4°(0.08), 52.7°(0.07), 55.3°(0.06), 61.1°(0.09), 62.4°(0.... | JVASP-138531 | 4.57 3.00 3.81
88 91 89
Cd 0.950 0.128 0.157
H 0.950 0.128 0.657
H 0.451 0.629 0.558
H 0.449 0.628 0.757 |
Below is a description of a material. | The chemical formula is: BaBO2.
The XRD pattern shows main peaks at: 17.6°(0.89), 24.4°(0.99), 30.3°(1.0), 34.8°(0.8), 35.6°(0.24), 39.3°(0.44), 43.7°(0.62), 50.0°(0.25), 50.7°(0.32), 53.4°(0.19), 56.4°(0.2), 59.6°(0.33), 60.7°(0.19), 62.9°(0.18), 66.4°(0.09), 68.5°(0.29), 80.7°(0.09), 82.4°(0.16), 83.9°(0.11), 86.6°(0... | JVASP-117460 | 3.65 3.65 5.04
90 90 90
Ba 0.500 0.500 0.546
B 0.000 0.000 0.088
O 0.000 0.000 0.345
O 0.500 0.500 0.031 |
Below is a description of a material. | The chemical formula is: PmZnAg2.
The XRD pattern shows main peaks at: 22.2°(0.06), 36.6°(1.0), 52.7°(0.17), 65.8°(0.33), 77.7°(0.1), 89.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109588 | 4.91 4.91 4.91
60 59 60
Pm 0.500 0.500 0.500
Zn 0.000 0.000 0.000
Ag 0.750 0.750 0.750
Ag 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ti2MnCd.
The XRD pattern shows main peaks at: 25.3°(0.12), 29.7°(0.1), 32.4°(0.2), 38.4°(0.08), 39.4°(1.0), 42.5°(0.46), 50.1°(0.07), 52.0°(0.07), 58.6°(0.09), 61.0°(0.09), 61.6°(0.13), 69.3°(0.11), 74.4°(0.05), 75.7°(0.24), 84.8°(0.06).
Generate atomic structure description with lattice length... | JVASP-191078 | 3.01 3.01 7.04
90 90 90
Mn 0.500 0.500 -0.000
Ti -0.000 0.000 0.800
Ti 0.000 0.000 0.200
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Cd3SbN.
The XRD pattern shows main peaks at: 31.7°(0.37), 32.9°(0.87), 33.1°(1.0), 35.8°(0.06), 38.2°(0.64), 38.6°(0.28), 41.5°(0.08), 42.0°(0.08), 47.1°(0.07), 54.7°(0.06), 55.4°(0.37), 57.9°(0.13), 58.4°(0.14), 65.4°(0.09), 66.0°(0.15), 69.6°(0.07).
Generate atomic structure description with ... | JVASP-140508 | 6.71 6.63 9.34
90 90 90
Cd 0.776 0.774 0.040
Cd 0.925 0.512 0.750
Cd 0.575 0.012 0.750
Cd 0.425 0.988 0.250
Cd 0.724 0.274 0.040
Cd 0.776 0.774 0.460
Cd 0.075 0.488 0.250
Cd 0.224 0.226 0.960
Cd 0.276 0.726 0.960
Cd 0.224 0.226 0.540
Cd 0.724 0.274 0.460
Cd 0.276 0.726 0.540
Sb 0.506 0.525 0.250
Sb 0.994 0.025 0.250
Sb... |
Below is a description of a material. | The chemical formula is: DyCu3Se3.
The XRD pattern shows main peaks at: 15.3°(0.28), 17.2°(0.16), 29.0°(0.97), 37.6°(1.0), 41.2°(0.08), 45.0°(0.91), 49.1°(0.37), 54.4°(0.14), 60.0°(0.24), 68.7°(0.14), 78.0°(0.07), 83.0°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-140446 | 7.72 7.72 7.72
53 53 53
Dy 0.834 0.834 0.834
Dy 0.166 0.166 0.166
Cu 0.981 0.629 0.265
Cu 0.265 0.981 0.629
Cu 0.629 0.265 0.981
Cu 0.371 0.735 0.019
Cu 0.735 0.019 0.371
Cu 0.019 0.371 0.735
Se 0.736 0.421 0.101
Se 0.421 0.101 0.736
Se 0.101 0.736 0.421
Se 0.899 0.264 0.579
Se 0.579 0.899 0.264
Se 0.264 0.579 0.899 |
Below is a description of a material. | The chemical formula is: BaZrBi.
The XRD pattern shows main peaks at: 19.5°(0.39), 22.6°(0.2), 32.1°(1.0), 37.9°(0.23), 39.6°(0.06), 46.1°(0.21), 50.5°(0.1), 51.9°(0.09), 57.3°(0.43), 61.1°(0.07), 67.3°(0.12), 70.8°(0.08), 76.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-66085 | 5.57 5.57 5.57
60 60 60
Ba 0.750 0.750 0.750
Zr 0.500 0.500 0.500
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Hf2Bi.
The XRD pattern shows main peaks at: 29.9°(0.14), 33.7°(1.0), 34.8°(0.48), 35.6°(0.92), 37.7°(0.27), 40.0°(0.14), 43.3°(0.08), 45.0°(0.08), 47.4°(0.23), 49.4°(0.1), 54.9°(0.1), 60.1°(0.19), 62.1°(0.13), 63.2°(0.12), 64.2°(0.14), 67.9°(0.06), 70.8°(0.15), 75.4°(0.08), 79.3°(0.09), 80.4°(0... | JVASP-93749 | 3.84 5.81 7.40
112 90 109
Hf 0.149 0.298 0.050
Hf 0.851 0.702 0.950
Hf 0.482 0.963 0.730
Hf 0.518 0.037 0.270
Bi 0.830 0.659 0.367
Bi 0.170 0.341 0.633 |
Below is a description of a material. | The chemical formula is: Na3PSO3.
The XRD pattern shows main peaks at: 19.4°(0.6), 21.1°(0.5), 28.8°(0.21), 31.2°(0.55), 32.9°(0.55), 33.4°(0.32), 36.0°(0.24), 37.0°(1.0), 46.4°(0.16), 49.1°(0.65), 51.5°(0.35), 65.0°(0.24), 66.6°(0.15), 78.7°(0.18).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-26114 | 6.25 6.25 6.25
84 84 84
Na 0.494 0.118 0.811
Na 0.811 0.494 0.118
Na 0.118 0.811 0.494
Na 0.618 0.994 0.311
Na 0.311 0.618 0.994
Na 0.994 0.311 0.618
P 0.093 0.093 0.093
P 0.593 0.593 0.593
S 0.414 0.414 0.414
S 0.914 0.914 0.914
O 0.137 0.306 0.956
O 0.956 0.137 0.306
O 0.306 0.956 0.137
O 0.806 0.637 0.456
O 0.456 0.... |
Below is a description of a material. | The chemical formula is: Te6RhI3.
The XRD pattern shows main peaks at: 11.4°(0.36), 19.6°(0.11), 22.9°(0.13), 28.9°(0.19), 29.8°(1.0), 30.3°(0.24), 37.9°(0.17), 43.2°(0.35), 46.8°(0.26), 49.5°(0.07), 50.9°(0.14), 54.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-154853 | 9.57 9.57 9.57
108 108 108
Te 0.432 0.692 0.664
Te 0.164 0.192 0.932
Te 0.308 0.336 0.568
Te 0.568 0.308 0.336
Te 0.336 0.568 0.308
Te 0.808 0.068 0.836
Te 0.068 0.836 0.808
Te 0.836 0.808 0.068
Te 0.692 0.664 0.432
Te 0.192 0.932 0.164
Te 0.664 0.432 0.692
Te 0.932 0.164 0.192
Rh 0.250 0.250 0.250
Rh 0.750 0.750 0.750... |
Below is a description of a material. | The chemical formula is: NbN.
The XRD pattern shows main peaks at: 28.9°(1.0), 29.8°(0.99), 42.1°(0.81), 42.7°(0.71), 52.4°(0.74), 60.0°(0.12), 62.0°(0.22), 68.4°(0.21), 69.8°(0.27), 70.3°(0.19), 76.4°(0.23), 77.8°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161636 | 3.08 2.99 2.99
89 89 89
Nb 0.177 0.023 0.761
N 0.177 0.523 0.261 |
Below is a description of a material. | The chemical formula is: ScPa3.
The XRD pattern shows main peaks at: 19.2°(0.16), 27.2°(0.16), 33.5°(1.0), 38.9°(0.47), 43.7°(0.09), 48.1°(0.07), 56.1°(0.34), 67.0°(0.4), 70.4°(0.12), 83.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125726 | 4.63 4.63 4.63
90 90 90
Sc 0.000 0.000 0.500
Pa 0.000 0.500 0.000
Pa 0.500 0.000 0.000
Pa 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CeP3.
The XRD pattern shows main peaks at: 17.7°(0.68), 23.9°(0.7), 30.9°(0.43), 32.2°(0.47), 35.8°(0.23), 36.9°(0.19), 39.4°(1.0), 45.2°(0.31), 48.9°(0.19), 50.9°(0.42), 52.6°(0.06), 62.3°(0.26), 64.4°(0.13), 67.3°(0.05), 69.7°(0.16), 71.1°(0.15), 73.8°(0.17), 78.2°(0.11).
Generate atomic stru... | JVASP-100161 | 5.79 5.79 5.57
90 90 120
Ce 0.333 0.667 0.750
Ce 0.667 0.333 0.250
P 0.200 0.400 0.250
P 0.600 0.800 0.250
P 0.200 0.800 0.250
P 0.800 0.600 0.750
P 0.400 0.200 0.750
P 0.800 0.200 0.750 |
Below is a description of a material. | The chemical formula is: TeMo2Se2S.
The XRD pattern shows main peaks at: 2.5°(1.0), 4.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28746 | 3.35 3.35 35.92
89 90 120
Te 0.667 0.333 0.415
Te 0.667 0.333 0.521
Mo 0.333 0.667 0.098
Mo 0.333 0.667 0.468
Mo 0.667 0.333 0.275
Mo 0.667 0.333 0.662
Se 0.333 0.667 0.321
Se 0.333 0.667 0.708
Se 0.333 0.667 0.228
Se 0.333 0.667 0.616
S 0.667 0.333 0.056
S 0.667 0.333 0.141 |
Below is a description of a material. | The chemical formula is: Yb2Sn.
The XRD pattern shows main peaks at: 32.4°(1.0), 33.8°(0.85), 43.0°(0.07), 47.6°(0.31), 52.9°(0.09), 59.6°(0.33), 60.6°(0.17), 64.3°(0.29), 71.2°(0.11), 80.4°(0.15), 84.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-56396 | 5.30 5.30 6.93
90 90 119
Yb 0.000 0.000 0.000
Yb 0.667 0.333 0.750
Yb 0.333 0.667 0.250
Yb 0.000 0.000 0.500
Sn 0.333 0.667 0.750
Sn 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Lu2AlTc.
The XRD pattern shows main peaks at: 22.4°(0.06), 26.0°(0.28), 37.1°(1.0), 45.8°(0.09), 53.4°(0.2), 60.3°(0.12), 66.8°(0.39), 78.9°(0.13), 84.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39291 | 4.85 4.85 4.85
60 60 60
Lu 0.000 0.000 0.000
Lu 0.500 0.500 0.500
Al 0.250 0.250 0.250
Tc 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Nb2CrOs.
The XRD pattern shows main peaks at: 19.9°(0.2), 34.9°(0.09), 40.4°(1.0), 54.4°(0.06), 58.5°(0.16), 73.5°(0.32), 87.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192323 | 3.15 4.46 4.46
90 90 90
Cr 0.500 0.000 -0.000
Nb -0.000 0.000 0.500
Nb -0.000 0.500 -0.000
Os 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Na2LiBiI6.
The XRD pattern shows main peaks at: 12.9°(0.26), 14.9°(0.89), 26.0°(0.66), 30.1°(1.0), 33.7°(0.45), 43.1°(0.71), 53.4°(0.25), 62.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108859 | 8.40 8.40 8.40
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Li 0.500 0.500 0.500
Bi 0.000 0.000 0.000
I 0.743 0.257 0.257
I 0.257 0.257 0.743
I 0.257 0.743 0.743
I 0.257 0.743 0.257
I 0.743 0.257 0.743
I 0.743 0.743 0.257 |
Below is a description of a material. | The chemical formula is: LiMg.
The XRD pattern shows main peaks at: 12.2°(0.47), 18.2°(0.07), 22.0°(0.07), 24.5°(0.14), 26.3°(0.06), 30.7°(0.05), 32.2°(0.2), 36.7°(1.0), 39.0°(0.05), 44.7°(0.09), 52.5°(0.08), 65.8°(0.07), 66.3°(0.15), 88.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-168081 | 4.88 3.49 14.53
90 90 90
Li -0.000 0.500 0.527
Li -0.000 -0.000 0.363
Li 0.500 0.500 0.360
Li -0.000 -0.000 0.027
Li -0.000 0.500 0.863
Li 0.500 0.000 0.860
Mg -0.000 0.500 0.194
Mg 0.500 0.500 0.023
Mg 0.500 0.000 0.199
Mg -0.000 -0.000 0.694
Mg 0.500 0.000 0.523
Mg 0.500 0.500 0.699 |
Below is a description of a material. | The chemical formula is: BaSrHf.
The XRD pattern shows main peaks at: 19.7°(0.35), 22.7°(0.13), 32.4°(1.0), 38.2°(0.19), 46.4°(0.18), 50.9°(0.09), 52.3°(0.06), 57.7°(0.38), 61.6°(0.07), 67.8°(0.12), 71.3°(0.07), 77.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66183 | 5.53 5.53 5.53
60 60 60
Ba 0.750 0.750 0.750
Sr 0.500 0.500 0.500
Hf 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Dy3Ge4.
The XRD pattern shows main peaks at: 25.1°(0.2), 26.6°(0.26), 30.1°(0.5), 33.5°(0.8), 34.5°(1.0), 38.6°(0.33), 42.3°(0.25), 44.6°(0.35), 57.4°(0.15), 63.2°(0.14), 65.8°(0.12), 73.9°(0.05), 75.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-164613 | 4.07 5.70 14.28
89 89 110
Dy 0.669 0.340 0.097
Dy 0.331 0.664 0.904
Dy 0.669 0.339 0.404
Dy 0.331 0.664 0.597
Dy 0.953 0.907 0.250
Dy 0.048 0.096 0.750
Ge 0.223 0.448 0.250
Ge 0.777 0.556 0.750
Ge 0.380 0.760 0.109
Ge 0.000 0.002 0.000
Ge 0.380 0.760 0.391
Ge 0.621 0.243 0.891
Ge 0.000 0.002 0.500
Ge 0.621 0.243 0.609 |
Below is a description of a material. | The chemical formula is: PbBrF2.
The XRD pattern shows main peaks at: 12.9°(0.49), 25.3°(0.15), 25.9°(0.33), 28.5°(1.0), 36.0°(0.45), 36.5°(0.19), 38.4°(0.15), 39.4°(0.08), 44.9°(0.32), 47.3°(0.21), 51.9°(0.16), 54.4°(0.14), 58.9°(0.15), 60.2°(0.27), 65.1°(0.08), 66.1°(0.08), 67.0°(0.07), 72.8°(0.12), 83.2°(0.09), 87.5... | JVASP-136091 | 3.53 3.53 6.87
90 90 90
Pb 0.500 0.500 0.522
Br 0.000 0.000 0.092
F 0.000 0.000 0.568
F 0.500 0.500 0.828 |
Below is a description of a material. | The chemical formula is: KMnSe2O8.
The XRD pattern shows main peaks at: 11.3°(1.0), 21.2°(0.56), 22.1°(0.47), 23.2°(0.82), 26.2°(0.68), 28.3°(0.85), 29.5°(0.7), 31.0°(0.32), 31.4°(0.27), 32.1°(0.68), 36.7°(0.37), 37.6°(0.28), 39.3°(0.18), 41.0°(0.22), 42.1°(0.14), 47.5°(0.2), 49.1°(0.23), 53.8°(0.15), 59.2°(0.19), 64.4... | JVASP-57343 | 4.86 5.01 7.87
82 84 68
K 0.000 -0.000 0.500
Mn 0.000 0.000 0.000
Se 0.612 0.624 0.207
Se 0.388 0.376 0.793
O 0.237 0.768 0.189
O 0.239 0.234 0.969
O 0.681 0.692 0.394
O 0.719 0.272 0.192
O 0.761 0.766 0.031
O 0.319 0.308 0.606
O 0.281 0.728 0.808
O 0.763 0.232 0.811 |
Below is a description of a material. | The chemical formula is: CoPO.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.57), 19.8°(0.21), 23.3°(0.58), 27.3°(0.2), 28.1°(0.11), 31.5°(0.18), 33.9°(0.13), 36.9°(0.21), 37.8°(0.09), 40.5°(0.13), 42.7°(0.08), 44.6°(0.11), 45.2°(0.11), 47.0°(0.11), 49.2°(0.17), 50.0°(0.09), 51.9°(0.07), 55.6°(0.1), 60.3°(0.... | JVASP-118139 | 6.35 6.35 4.76
90 90 90
Co 0.288 0.001 0.000
P -0.059 -0.077 0.000
O 0.046 0.265 0.000 |
Below is a description of a material. | The chemical formula is: ZnCrSF5.
The XRD pattern shows main peaks at: 14.8°(1.0), 15.3°(0.73), 17.8°(0.21), 18.9°(0.36), 22.0°(0.09), 24.2°(0.21), 25.6°(0.22), 28.9°(0.26), 29.4°(0.21), 29.9°(0.15), 30.5°(0.14), 30.9°(0.19), 31.3°(0.15), 32.6°(0.35), 33.4°(0.13), 34.5°(0.13), 35.9°(0.11), 37.4°(0.08), 38.9°(0.11), 58.... | JVASP-9526 | 6.07 6.93 7.17
62 77 95
Zn 0.528 0.347 0.860
Zn 0.127 -0.013 0.475
Cr 0.044 0.480 0.454
Cr 0.030 0.462 -0.031
S 0.341 0.045 0.843
S 0.462 0.144 0.533
F 0.115 0.193 0.161
F -0.073 0.172 0.556
F 0.955 0.729 0.772
F 0.187 0.781 0.359
F 0.340 0.444 0.344
F 0.706 0.313 0.066
F 0.749 0.529 0.561
F 0.359 0.582 0.856
F 0.982 0... |
Below is a description of a material. | The chemical formula is: Li2PrMg.
The XRD pattern shows main peaks at: 21.3°(0.98), 24.6°(0.99), 35.1°(1.0), 41.4°(0.55), 43.3°(0.29), 50.5°(0.16), 55.4°(0.21), 56.9°(0.38), 62.9°(0.34), 67.2°(0.16), 74.1°(0.1), 78.2°(0.16), 79.5°(0.18), 84.7°(0.15), 88.7°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-161429 | 5.12 5.12 5.12
60 60 60
Li 0.000 0.000 0.000
Li 0.500 0.500 0.500
Pr 0.750 0.750 0.750
Mg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Er3F.
The XRD pattern shows main peaks at: 31.2°(1.0), 36.1°(0.79), 51.8°(0.27), 52.1°(0.26), 61.9°(0.33), 65.1°(0.13), 76.6°(0.08), 85.2°(0.11), 88.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123200 | 3.51 3.51 8.67
90 90 120
Er 0.333 0.667 0.180
Er 0.000 0.000 0.500
Er 0.667 0.333 0.820
F 0.000 0.000 0.000 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.