instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
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Below is a description of a material. | The chemical formula is: BiOF.
The XRD pattern shows main peaks at: 13.1°(0.06), 26.4°(0.32), 27.2°(1.0), 31.3°(0.45), 44.3°(0.3), 45.4°(0.35), 52.3°(0.11), 53.3°(0.27), 53.7°(0.16), 56.2°(0.09), 65.3°(0.1), 72.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12051 | 4.00 7.14 4.00
106 120 90
Bi 0.760 0.280 0.520
Bi 0.240 0.720 0.480
O 0.127 0.382 0.255
O 0.873 0.618 0.745
F 0.376 0.129 0.753
F 0.624 0.871 0.247 |
Below is a description of a material. | The chemical formula is: US3.
The XRD pattern shows main peaks at: 9.9°(1.0), 18.2°(0.39), 20.4°(0.48), 24.3°(0.28), 24.9°(0.27), 27.6°(0.12), 28.3°(0.3), 29.3°(0.18), 30.4°(0.82), 33.5°(0.17), 36.1°(0.1), 40.1°(0.22), 41.1°(0.13), 43.3°(0.4), 43.9°(0.17), 46.5°(0.14), 47.8°(0.09), 48.2°(0.11), 56.5°(0.1), 58.6°(0.09).... | JVASP-16754 | 5.39 3.90 9.00
90 97 90
U 0.719 0.250 0.852
U 0.281 0.750 0.148
S 0.133 0.250 0.338
S 0.867 0.750 0.662
S 0.482 0.750 0.669
S 0.518 0.250 0.331
S 0.765 0.750 0.069
S 0.235 0.250 0.931 |
Below is a description of a material. | The chemical formula is: BaBClF4.
The XRD pattern shows main peaks at: 9.4°(0.1), 19.0°(0.35), 19.3°(0.72), 21.4°(0.62), 25.5°(0.85), 27.0°(0.35), 32.0°(0.82), 33.4°(0.23), 34.0°(0.33), 38.7°(1.0), 40.5°(0.78), 42.2°(0.28), 43.3°(0.21), 43.7°(0.26), 52.5°(0.15), 58.7°(0.19), 60.6°(0.13), 64.0°(0.18), 71.4°(0.13), 74.3°... | JVASP-152701 | 4.64 5.28 9.36
90 90 90
Ba 0.028 0.000 0.297
Ba 0.528 0.500 0.703
B 0.612 0.500 0.131
B 0.112 0.000 0.869
Cl 0.027 0.500 0.475
Cl 0.527 0.000 0.525
F 0.916 0.500 0.135
F 0.416 0.000 0.865
F 0.513 0.278 0.204
F 0.013 0.222 0.796
F 0.013 0.778 0.796
F 0.513 0.722 0.204
F 0.508 0.500 0.991
F 0.008 0.000 0.009 |
Below is a description of a material. | The chemical formula is: LiMnF3.
The XRD pattern shows main peaks at: 20.5°(0.68), 25.1°(0.81), 29.1°(0.23), 32.6°(1.0), 35.9°(0.18), 44.3°(0.27), 46.8°(0.9), 49.3°(0.11), 51.6°(0.09), 53.9°(0.13), 56.1°(0.86), 62.4°(0.24), 66.4°(0.09), 68.4°(0.11), 70.3°(0.15), 76.0°(0.09), 79.7°(0.11), 81.5°(0.1), 85.2°(0.12), 87.0°(... | JVASP-48024 | 6.13 6.13 6.13
90 90 90
Li 0.625 0.625 0.625
Li 0.375 0.125 0.875
Li 0.875 0.375 0.125
Li 0.125 0.875 0.375
Mn 0.336 0.336 0.336
Mn 0.164 0.664 0.836
Mn 0.836 0.164 0.664
Mn 0.664 0.836 0.164
F 0.766 0.871 0.494
F 0.734 0.129 0.994
F 0.506 0.266 0.629
F 0.629 0.506 0.266
F 0.371 0.006 0.234
F 0.006 0.234 0.371
F 0.266 ... |
Below is a description of a material. | The chemical formula is: HfZrO4.
The XRD pattern shows main peaks at: 19.4°(0.14), 30.1°(1.0), 34.4°(0.11), 35.2°(0.19), 50.0°(0.35), 50.7°(0.19), 58.9°(0.15), 60.1°(0.3), 62.7°(0.09), 74.5°(0.06), 81.4°(0.13), 82.4°(0.06), 83.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-49983 | 6.34 6.34 6.34
132 132 69
Hf 0.000 0.000 0.000
Hf 0.750 0.250 0.500
Zr 0.500 0.500 0.000
Zr 0.250 0.750 0.500
O 0.651 0.145 0.995
O 0.600 0.594 0.495
O 0.855 0.850 0.506
O 0.406 0.901 0.006
O 0.344 0.349 0.494
O 0.895 0.400 0.994
O 0.099 0.105 0.505
O 0.150 0.656 0.005 |
Below is a description of a material. | The chemical formula is: Ca3N2.
The XRD pattern shows main peaks at: 30.0°(0.37), 32.2°(0.45), 33.5°(1.0), 33.8°(0.44), 34.8°(0.14), 36.5°(0.23), 37.8°(0.4), 40.8°(0.13), 45.1°(0.06), 45.8°(0.11), 46.6°(0.13), 50.1°(0.21), 50.9°(0.27), 52.4°(0.09), 56.2°(0.15), 56.7°(0.06), 59.6°(0.07), 61.4°(0.13), 64.0°(0.08), 68.4°(... | JVASP-56051 | 6.18 6.33 8.90
90 90 90
Ca 0.607 0.105 0.847
Ca 0.893 0.605 0.653
Ca 0.107 0.395 0.347
Ca 0.393 0.895 0.153
Ca 0.045 0.250 0.000
Ca 0.393 0.605 0.847
Ca 0.607 0.395 0.153
Ca 0.893 0.895 0.347
Ca 0.107 0.105 0.653
Ca 0.455 0.750 0.500
Ca 0.955 0.750 0.000
Ca 0.545 0.250 0.500
N 0.247 0.968 0.888
N 0.753 0.032 0.112
N 0.... |
Below is a description of a material. | The chemical formula is: LiTiV2O6.
The XRD pattern shows main peaks at: 19.0°(1.0), 35.7°(0.28), 36.4°(0.15), 37.7°(0.05), 43.7°(0.45), 44.9°(0.21), 58.3°(0.07), 62.9°(0.07), 63.7°(0.13), 65.1°(0.07), 66.7°(0.05), 80.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-42693 | 2.95 5.82 6.37
101 103 89
Li 0.670 0.836 0.340
Ti 0.352 0.632 0.703
V 0.990 0.036 0.980
V 0.660 0.334 0.320
O 0.500 0.797 -0.000
O 0.827 0.416 0.655
O 0.152 0.097 0.305
O 0.838 0.869 0.677
O 0.179 0.568 0.359
O 0.497 0.252 -0.006 |
Below is a description of a material. | The chemical formula is: ZrTi2W.
The XRD pattern shows main peaks at: 12.9°(0.31), 25.9°(0.18), 27.6°(0.29), 30.5°(0.05), 38.2°(1.0), 39.4°(0.49), 41.6°(0.07), 47.8°(0.15), 48.7°(0.09), 53.3°(0.08), 56.9°(0.15), 61.1°(0.09), 63.6°(0.07), 64.4°(0.06), 68.3°(0.15), 70.7°(0.29), 81.8°(0.11), 84.8°(0.05), 88.3°(0.07).
Gene... | JVASP-187004 | 3.23 3.23 6.87
90 90 90
Zr 0.500 0.500 0.500
W 0.500 0.500 -0.000
Ti 0.000 -0.000 0.787
Ti -0.000 -0.000 0.213 |
Below is a description of a material. | The chemical formula is: SmSnPt.
The XRD pattern shows main peaks at: 23.4°(0.16), 25.7°(0.12), 32.2°(0.83), 35.0°(1.0), 36.1°(0.34), 41.2°(0.45), 42.6°(0.42), 44.4°(0.3), 47.9°(0.06), 55.1°(0.1), 58.5°(0.17), 62.1°(0.29), 64.9°(0.1), 66.0°(0.36), 74.0°(0.05), 75.7°(0.11), 82.1°(0.11).
Generate atomic structure descrip... | JVASP-17924 | 7.60 7.60 4.08
90 90 120
Sm 0.407 0.407 0.000
Sm 0.593 -0.000 0.000
Sm -0.000 0.593 0.000
Sn -0.000 0.257 0.500
Sn 0.743 0.743 0.500
Sn 0.257 -0.000 0.500
Pt 0.333 0.667 0.500
Pt 0.000 0.000 0.000
Pt 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Mn2AlO3.
The XRD pattern shows main peaks at: 19.2°(0.61), 33.6°(1.0), 37.7°(0.41), 47.2°(0.49), 51.4°(0.6), 60.1°(0.17), 62.9°(0.17), 67.3°(0.08), 69.8°(0.12), 70.7°(0.21), 77.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179509 | 5.33 5.33 2.78
90 90 120
Mn 0.667 0.333 0.500
Mn 0.333 0.667 0.500
Al -0.000 -0.000 0.000
O 0.500 -0.000 0.000
O 0.000 0.500 -0.000
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NdCdGa.
The XRD pattern shows main peaks at: 27.7°(0.08), 31.3°(1.0), 34.3°(0.93), 36.9°(0.5), 40.3°(0.32), 42.1°(0.19), 55.4°(0.22), 55.8°(0.31), 59.7°(0.13), 66.7°(0.23), 67.7°(0.11), 69.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-150126 | 7.44 7.44 4.47
90 90 120
Nd 0.000 0.418 0.500
Nd 0.582 0.582 0.500
Nd 0.418 0.000 0.500
Cd -0.000 0.751 0.000
Cd 0.249 0.249 0.000
Cd 0.751 0.000 0.000
Ga 0.667 0.333 0.000
Ga 0.333 0.667 0.000
Ga -0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: FeO2.
The XRD pattern shows main peaks at: 19.9°(1.0), 37.5°(0.4), 39.3°(0.08), 46.1°(0.48), 50.6°(0.11), 61.6°(0.12), 66.4°(0.15), 68.0°(0.11), 70.1°(0.14), 84.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30592 | 4.75 4.75 4.75
34 34 34
Fe 0.500 0.500 0.500
O 0.761 0.761 0.761
O 0.239 0.239 0.239 |
Below is a description of a material. | The chemical formula is: BeGeP2.
The XRD pattern shows main peaks at: 19.0°(0.5), 29.6°(1.0), 30.8°(0.26), 39.6°(0.27), 46.8°(0.16), 49.3°(0.55), 53.4°(0.08), 58.6°(0.26), 70.4°(0.06), 72.5°(0.06), 80.0°(0.11), 80.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36446 | 5.22 5.22 6.41
114 114 90
Be 0.750 0.250 0.500
Be 0.500 0.500 0.000
Ge 0.250 0.750 0.500
Ge 0.000 0.000 0.000
P 0.845 0.875 0.250
P 0.405 0.375 0.250
P 0.125 0.595 0.750
P 0.625 0.155 0.750 |
Below is a description of a material. | The chemical formula is: Pm2MgSe4.
The XRD pattern shows main peaks at: 12.9°(0.53), 24.9°(0.54), 30.2°(1.0), 39.5°(0.08), 43.2°(0.92), 53.6°(0.27), 62.7°(0.15), 71.1°(0.16), 79.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139875 | 8.38 8.38 8.38
60 60 60
Pm 0.625 0.125 0.625
Pm 0.625 0.625 0.125
Pm 0.125 0.625 0.625
Pm 0.625 0.625 0.625
Mg 0.000 0.000 0.000
Mg 0.250 0.250 0.250
Se 0.378 0.378 0.378
Se 0.867 0.378 0.378
Se 0.378 0.867 0.378
Se 0.378 0.378 0.867
Se 0.872 0.872 0.383
Se 0.872 0.383 0.872
Se 0.383 0.872 0.872
Se 0.872 0.872 0.872 |
Below is a description of a material. | The chemical formula is: SiRu.
The XRD pattern shows main peaks at: 24.9°(0.3), 34.9°(0.59), 43.4°(1.0), 51.0°(0.14), 62.6°(0.21), 63.3°(0.21), 68.5°(0.11), 73.8°(0.06), 79.2°(0.17), 84.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128198 | 2.97 2.97 3.58
90 90 119
Si 0.667 0.333 0.750
Ru 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: SrBiO.
The XRD pattern shows main peaks at: 19.7°(0.96), 23.4°(0.8), 30.8°(0.7), 34.5°(0.88), 40.1°(0.18), 42.2°(1.0), 47.0°(0.22), 47.9°(0.12), 52.3°(0.17), 59.6°(0.24), 60.4°(0.38), 61.9°(0.17), 67.1°(0.27), 77.7°(0.18), 81.9°(0.16), 85.3°(0.14).
Generate atomic structure description with lat... | JVASP-136060 | 5.19 5.19 3.80
90 90 120
Sr 0.667 0.333 0.000
Bi 0.000 0.000 0.000
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: K2NdAgF6.
The XRD pattern shows main peaks at: 19.1°(0.57), 27.1°(1.0), 38.7°(0.44), 43.5°(0.28), 47.9°(0.4), 55.9°(0.27), 70.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99706 | 6.58 6.58 6.58
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Nd 0.500 0.500 0.500
Ag 0.000 0.000 0.000
F 0.743 0.257 0.257
F 0.257 0.257 0.743
F 0.257 0.743 0.743
F 0.257 0.743 0.257
F 0.743 0.257 0.743
F 0.743 0.743 0.257 |
Below is a description of a material. | The chemical formula is: Ba2CaAc.
The XRD pattern shows main peaks at: 16.6°(0.23), 27.2°(1.0), 32.0°(0.14), 38.9°(0.2), 42.5°(0.07), 48.1°(0.43), 51.2°(0.05), 56.2°(0.13), 59.0°(0.06), 63.5°(0.19), 77.0°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161182 | 6.55 6.55 6.55
60 60 60
Ba 0.500 0.500 0.500
Ba 0.000 0.000 0.000
Ca 0.750 0.750 0.750
Ac 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: RbCaI.
The XRD pattern shows main peaks at: 15.8°(0.29), 21.6°(0.61), 26.9°(0.17), 27.5°(0.95), 35.3°(1.0), 44.0°(0.08), 48.7°(0.2), 52.7°(0.29), 53.9°(0.26), 56.8°(0.11), 61.5°(0.18), 67.7°(0.14), 74.6°(0.11), 75.3°(0.11), 82.1°(0.16).
Generate atomic structure description with lattice lengths... | JVASP-136253 | 6.48 6.48 4.11
90 90 119
Rb 0.667 0.333 0.000
Ca 0.000 0.000 0.000
I 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Se2I.
The XRD pattern shows main peaks at: 16.0°(0.54), 21.3°(0.54), 22.2°(0.43), 27.4°(1.0), 29.4°(0.79), 31.9°(0.22), 32.4°(0.43), 33.0°(0.13), 34.9°(0.3), 35.5°(0.23), 40.6°(0.66), 42.9°(0.36), 43.3°(0.23), 45.3°(0.18), 51.2°(0.14), 52.0°(0.19), 53.8°(0.19), 59.0°(0.16), 60.3°(0.14), 65.0°(0... | JVASP-135163 | 6.09 3.25 5.53
90 87 90
Se -0.047 0.000 -0.104
Se -0.011 0.000 0.494
I 0.459 0.000 0.010 |
Below is a description of a material. | The chemical formula is: InF.
The XRD pattern shows main peaks at: 27.5°(1.0), 28.0°(0.9), 28.7°(0.92), 29.6°(0.84), 31.3°(0.51), 31.8°(0.5), 35.7°(0.31), 43.4°(0.42), 47.0°(0.32), 47.9°(0.28), 48.4°(0.25), 49.5°(0.21), 52.8°(0.39), 54.0°(0.14), 54.7°(0.22), 55.1°(0.14), 55.5°(0.13), 56.5°(0.13), 59.4°(0.14), 65.2°(0.1... | JVASP-135244 | 4.17 5.64 5.04
91 91 43
In 0.881 0.975 0.890
In 0.877 0.482 0.453
F 0.374 0.482 0.186
F 0.383 0.975 0.157 |
Below is a description of a material. | The chemical formula is: CaBePb2.
The XRD pattern shows main peaks at: 10.6°(0.61), 27.4°(0.85), 32.3°(0.27), 33.3°(1.0), 36.0°(0.48), 37.6°(0.15), 49.1°(0.33), 51.0°(0.1), 51.8°(0.17), 57.7°(0.12), 59.6°(0.23), 61.6°(0.17), 62.4°(0.16), 63.0°(0.32), 69.9°(0.07), 75.6°(0.06), 84.6°(0.16), 85.3°(0.07), 85.8°(0.07), 87.3... | JVASP-70823 | 3.53 3.53 8.32
90 90 90
Ca 0.500 0.500 0.707
Be 0.000 0.000 0.493
Pb 0.000 0.000 0.996
Pb 0.500 0.500 0.304 |
Below is a description of a material. | The chemical formula is: HfNi4Au.
The XRD pattern shows main peaks at: 22.7°(0.2), 37.4°(0.68), 44.2°(1.0), 46.3°(0.12), 67.5°(0.25), 72.2°(0.27), 79.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192256 | 4.80 4.80 4.80
60 60 60
Hf 0.250 0.250 0.250
Au 0.000 -0.000 0.000
Ni 0.625 0.625 0.124
Ni 0.625 0.124 0.625
Ni 0.625 0.625 0.625
Ni 0.124 0.625 0.625 |
Below is a description of a material. | The chemical formula is: Ba2ScSe.
The XRD pattern shows main peaks at: 21.4°(0.14), 30.4°(1.0), 43.5°(0.18), 49.0°(0.07), 54.0°(0.38), 63.2°(0.11), 71.8°(0.16), 87.8°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178657 | 5.88 5.88 5.88
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Sc 0.000 0.000 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ti2MnSe4.
The XRD pattern shows main peaks at: 16.3°(0.07), 30.7°(0.08), 32.9°(1.0), 42.9°(0.43), 51.3°(0.33), 56.1°(0.1), 62.6°(0.1), 63.9°(0.06), 69.0°(0.09), 84.8°(0.06), 85.7°(0.06), 86.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155245 | 6.80 6.80 6.18
116 116 30
Ti 0.253 0.253 0.271
Ti 0.747 0.747 0.729
Mn -0.000 -0.000 0.000
Se 0.380 0.380 0.045
Se 0.111 0.111 0.444
Se 0.889 0.889 0.556
Se 0.620 0.620 0.956 |
Below is a description of a material. | The chemical formula is: BeBi2Pb.
The XRD pattern shows main peaks at: 17.6°(0.19), 20.2°(0.08), 25.0°(0.09), 26.9°(0.14), 32.4°(1.0), 35.7°(0.38), 40.1°(0.06), 41.1°(0.13), 45.3°(0.08), 51.4°(0.14), 55.6°(0.21), 62.1°(0.32), 67.8°(0.12), 69.4°(0.12), 84.7°(0.07), 86.6°(0.07).
Generate atomic structure description with... | JVASP-74441 | 5.03 5.03 4.39
90 90 90
Be 0.000 0.000 0.500
Bi 0.500 0.000 0.000
Bi 0.000 0.500 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AlC2.
The XRD pattern shows main peaks at: 20.8°(0.22), 26.9°(1.0), 29.2°(0.2), 30.1°(0.27), 34.3°(0.13), 40.1°(0.17), 40.8°(0.22), 41.4°(0.1), 42.4°(0.07), 43.4°(0.09), 50.0°(0.11), 50.9°(0.07), 51.8°(0.1), 55.5°(0.09), 57.1°(0.08), 60.2°(0.06), 64.3°(0.13), 67.1°(0.07), 69.6°(0.07), 88.6°(0.0... | JVASP-134884 | 4.49 3.31 3.23
90 71 90
Al 0.529 0.000 -0.077
C -0.214 0.000 -0.691
C 0.085 0.000 0.169 |
Below is a description of a material. | The chemical formula is: KTlCl4.
The XRD pattern shows main peaks at: 14.1°(0.59), 21.6°(1.0), 23.5°(0.07), 25.7°(0.08), 29.4°(0.19), 35.1°(0.43), 36.7°(0.22), 40.2°(0.19), 43.0°(0.33), 52.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12755 | 6.92 6.92 9.01
112 112 90
K 0.625 0.875 0.250
K 0.375 0.125 0.750
Tl 0.875 0.625 0.750
Tl 0.125 0.375 0.250
Cl 0.615 0.287 0.573
Cl 0.787 0.458 0.073
Cl 0.385 0.713 0.427
Cl 0.714 0.885 0.927
Cl 0.286 0.115 0.073
Cl 0.042 0.214 0.427
Cl 0.213 0.542 0.927
Cl 0.958 0.786 0.573 |
Below is a description of a material. | The chemical formula is: NdZn.
The XRD pattern shows main peaks at: 18.9°(0.11), 28.6°(0.35), 34.5°(1.0), 38.3°(0.16), 48.5°(0.16), 50.7°(0.2), 62.7°(0.16), 65.2°(0.18), 66.8°(0.14), 84.7°(0.15), 88.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126756 | 3.60 3.60 4.70
90 90 120
Nd 0.667 0.333 0.750
Zn 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Mn2SnRu.
The XRD pattern shows main peaks at: 25.0°(0.14), 41.4°(1.0), 49.0°(0.07), 60.0°(0.15), 75.5°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37191 | 4.36 4.36 4.36
60 60 60
Mn 0.000 0.000 0.000
Mn 0.750 0.750 0.750
Sn 0.250 0.250 0.250
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgN3.
The XRD pattern shows main peaks at: 24.5°(0.52), 25.2°(0.09), 30.1°(0.96), 31.6°(1.0), 34.3°(0.11), 35.8°(0.11), 38.9°(0.22), 40.4°(0.17), 43.0°(0.08), 45.5°(0.1), 50.1°(0.27), 50.7°(0.14), 51.4°(0.19), 51.8°(0.16), 52.8°(0.11), 53.5°(0.05), 58.1°(0.08), 62.6°(0.13), 66.4°(0.06), 74.5°(0... | JVASP-114349 | 4.48 3.73 4.68
128 113 95
Mg -0.007 0.017 0.863
N 0.898 0.652 0.029
N 0.603 0.479 -0.026
N 0.541 0.423 0.187 |
Below is a description of a material. | The chemical formula is: Rb3InO.
The XRD pattern shows main peaks at: 27.2°(1.0), 31.6°(0.64), 45.2°(0.45), 53.6°(0.49), 56.2°(0.17), 65.9°(0.08), 72.7°(0.2), 74.9°(0.21), 83.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183170 | 5.67 5.67 5.67
90 90 90
Rb 0.000 0.500 0.500
Rb 0.500 0.500 0.000
Rb 0.500 0.000 0.500
In 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TiNi3.
The XRD pattern shows main peaks at: 43.6°(1.0), 50.8°(0.48), 74.7°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126347 | 3.59 3.59 3.59
90 90 90
Ti 0.000 0.000 0.000
Ni 0.000 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Mn2ZnSe4.
The XRD pattern shows main peaks at: 23.6°(0.18), 27.8°(0.4), 29.0°(0.47), 33.7°(0.71), 44.2°(0.33), 48.3°(1.0), 57.4°(0.16), 60.2°(0.17), 70.8°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137569 | 7.53 7.53 7.53
60 60 60
Mn 0.125 0.625 0.625
Mn 0.625 0.125 0.625
Mn 0.625 0.625 0.125
Mn 0.625 0.625 0.625
Zn 0.250 0.250 0.250
Zn 0.000 0.000 0.000
Se 0.848 0.384 0.384
Se 0.384 0.848 0.384
Se 0.384 0.384 0.848
Se 0.384 0.384 0.384
Se 0.402 0.866 0.866
Se 0.866 0.402 0.866
Se 0.866 0.866 0.402
Se 0.866 0.866 0.866 |
Below is a description of a material. | The chemical formula is: DyNi4As2.
The XRD pattern shows main peaks at: 26.6°(0.13), 34.9°(0.27), 36.4°(1.0), 39.2°(0.42), 42.5°(0.29), 44.4°(0.08), 46.2°(0.48), 48.1°(0.28), 51.9°(0.15), 57.7°(0.13), 60.8°(0.11), 63.7°(0.19), 65.5°(0.08), 69.2°(0.2), 73.4°(0.11), 74.7°(0.14), 81.9°(0.1), 85.2°(0.07), 88.4°(0.07).
Gene... | JVASP-21682 | 7.27 7.27 3.79
90 90 90
Dy 0.500 0.500 0.000
Dy 0.000 0.000 0.500
Ni 0.846 0.412 0.500
Ni 0.912 0.654 0.000
Ni 0.346 0.088 0.000
Ni 0.588 0.154 0.500
Ni 0.412 0.846 0.500
Ni 0.088 0.346 0.000
Ni 0.154 0.588 0.500
Ni 0.654 0.912 0.000
As 0.718 0.718 0.500
As 0.282 0.282 0.500
As 0.782 0.218 0.000
As 0.218 0.782 0.000 |
Below is a description of a material. | The chemical formula is: AcMgTl2.
The XRD pattern shows main peaks at: 19.7°(0.19), 22.7°(0.06), 32.4°(1.0), 38.2°(0.12), 46.5°(0.17), 50.9°(0.05), 57.8°(0.38), 67.8°(0.12), 77.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41725 | 5.53 5.53 5.53
60 60 60
Ac 0.250 0.250 0.250
Mg 0.750 0.750 0.750
Tl 0.000 0.000 0.000
Tl 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: FeWO4.
The XRD pattern shows main peaks at: 15.5°(0.08), 19.0°(0.32), 23.7°(0.31), 24.6°(0.32), 30.5°(1.0), 31.4°(0.09), 36.0°(0.17), 36.3°(0.23), 38.5°(0.11), 41.2°(0.14), 44.1°(0.09), 45.7°(0.09), 48.4°(0.06), 50.5°(0.06), 51.9°(0.17), 53.9°(0.3), 61.3°(0.12), 64.8°(0.33), 68.4°(0.06), 81.4°(... | JVASP-151158 | 5.70 4.67 5.00
89 90 90
Fe 0.343 0.500 0.750
Fe 0.657 0.500 0.250
W 0.174 -0.000 0.250
W 0.826 -0.000 0.750
O 0.112 0.779 0.573
O 0.112 0.221 0.927
O 0.888 0.221 0.427
O 0.888 0.779 0.073
O 0.376 0.741 0.098
O 0.376 0.259 0.402
O 0.624 0.259 0.902
O 0.624 0.741 0.598 |
Below is a description of a material. | The chemical formula is: CuO2.
The XRD pattern shows main peaks at: 17.9°(0.28), 29.4°(1.0), 31.5°(0.15), 36.2°(0.06), 39.4°(0.33), 40.9°(0.87), 43.4°(0.06), 47.3°(0.34), 55.5°(0.11), 58.0°(0.05), 61.1°(0.41), 62.7°(0.12), 64.3°(0.39), 70.7°(0.14), 75.9°(0.07), 76.9°(0.05), 81.5°(0.1), 82.1°(0.1).
Generate atomic struc... | JVASP-103582 | 5.18 5.18 3.84
90 90 146
Cu 0.843 0.157 0.750
Cu 0.157 0.843 0.250
O 0.472 0.528 0.750
O 0.528 0.472 0.250
O 0.207 0.793 0.750
O 0.793 0.207 0.250 |
Below is a description of a material. | The chemical formula is: CaCo2O4.
The XRD pattern shows main peaks at: 18.1°(0.51), 29.8°(0.24), 35.1°(1.0), 36.7°(0.17), 42.6°(0.33), 56.4°(0.41), 61.9°(0.47), 88.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10933 | 6.00 6.00 6.00
60 60 60
Ca 0.875 0.875 0.875
Ca 0.125 0.125 0.125
Co 0.500 0.000 0.500
Co 0.000 0.500 0.500
Co 0.500 0.500 0.000
Co 0.500 0.500 0.500
O 0.728 0.728 0.728
O 0.272 0.272 0.684
O 0.272 0.684 0.272
O 0.684 0.272 0.272
O 0.728 0.316 0.728
O 0.316 0.728 0.728
O 0.272 0.272 0.272
O 0.728 0.728 0.316 |
Below is a description of a material. | The chemical formula is: LaSn2Rh.
The XRD pattern shows main peaks at: 9.3°(0.17), 20.0°(0.05), 27.8°(0.13), 30.9°(1.0), 34.3°(0.32), 36.3°(0.09), 38.7°(0.35), 39.5°(0.33), 42.8°(0.12), 43.4°(0.18), 47.5°(0.15), 50.2°(0.15), 53.3°(0.19), 56.5°(0.24), 59.6°(0.09), 62.9°(0.13), 65.2°(0.12), 66.3°(0.13), 80.9°(0.06).
Gene... | JVASP-149954 | 9.76 9.76 4.65
90 90 152
La 0.888 0.112 0.750
La 0.112 0.888 0.250
Sn 0.544 0.456 0.750
Sn 0.456 0.544 0.250
Sn 0.251 0.749 0.750
Sn 0.749 0.251 0.250
Rh 0.679 0.321 0.750
Rh 0.321 0.679 0.250 |
Below is a description of a material. | The chemical formula is: BaMg2As2.
The XRD pattern shows main peaks at: 11.4°(0.14), 25.6°(1.0), 32.6°(0.62), 34.7°(0.11), 40.1°(0.47), 41.9°(0.22), 48.2°(0.18), 52.6°(0.17), 54.1°(0.17), 59.4°(0.07), 63.3°(0.09), 64.5°(0.15), 68.2°(0.13), 72.9°(0.08), 74.1°(0.07).
Generate atomic structure description with lattice len... | JVASP-2763 | 4.50 4.50 7.76
90 90 119
Ba 0.000 0.000 0.000
Mg 0.667 0.333 0.376
Mg 0.333 0.667 0.624
As 0.667 0.333 0.727
As 0.333 0.667 0.273 |
Below is a description of a material. | The chemical formula is: K3CaP2O8.
The XRD pattern shows main peaks at: 12.0°(0.08), 21.6°(0.07), 24.0°(0.07), 30.1°(0.71), 31.2°(1.0), 36.4°(0.14), 38.3°(0.08), 43.9°(0.5), 54.9°(0.16), 55.6°(0.15), 59.5°(0.12), 65.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-168259 | 5.73 5.73 7.40
90 90 60
K 0.000 0.000 -0.000
K 0.667 0.667 0.312
K 0.333 0.333 0.688
Ca 0.000 0.000 0.500
P 0.667 0.667 0.759
P 0.333 0.333 0.241
O 0.667 0.667 0.966
O 0.333 0.333 0.034
O 0.814 0.814 0.686
O 0.186 0.186 0.314
O 0.814 0.373 0.686
O 0.373 0.814 0.686
O 0.186 0.627 0.314
O 0.627 0.186 0.314 |
Below is a description of a material. | The chemical formula is: ZrBe2Te.
The XRD pattern shows main peaks at: 24.6°(1.0), 32.8°(0.23), 35.1°(0.45), 41.4°(0.61), 48.7°(0.3), 50.4°(0.17), 56.9°(0.19), 61.4°(0.15), 67.2°(0.28), 74.1°(0.13), 79.5°(0.11), 83.4°(0.06), 84.7°(0.07), 88.6°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-74246 | 3.62 3.62 5.47
90 90 90
Zr 0.500 0.500 0.000
Be 0.000 0.000 0.196
Be 0.000 0.000 0.804
Te 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba2CaTlCu2O7.
The XRD pattern shows main peaks at: 6.9°(0.37), 24.2°(0.06), 27.1°(0.82), 31.3°(1.0), 33.1°(0.75), 33.8°(0.17), 35.0°(0.27), 36.5°(0.08), 43.7°(0.17), 47.5°(0.37), 48.9°(0.29), 55.5°(0.24), 58.0°(0.37), 60.3°(0.22), 69.4°(0.12), 78.1°(0.08), 79.0°(0.13), 80.1°(0.1), 85.7°(0.05), ... | JVASP-153727 | 3.83 3.83 12.83
90 90 90
Ba 0.000 0.000 0.290
Ba 0.000 0.000 0.710
Ca 0.000 0.000 0.000
Tl 0.500 0.500 0.500
Cu 0.500 0.500 0.129
Cu 0.500 0.500 0.871
O 0.000 0.500 0.119
O 0.500 0.000 0.119
O 0.000 0.500 0.881
O 0.500 0.000 0.881
O 0.500 0.500 0.336
O 0.500 0.500 0.664
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ZrOs.
The XRD pattern shows main peaks at: 27.2°(0.13), 38.8°(1.0), 56.0°(0.18), 63.3°(0.06), 70.2°(0.36), 83.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192280 | 3.28 3.28 3.28
90 90 90
Os 0.500 0.500 0.500
Zr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ta2InC.
The XRD pattern shows main peaks at: 12.2°(0.07), 32.6°(0.22), 37.7°(1.0), 58.1°(0.21), 71.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14201 | 3.18 3.18 14.46
90 90 119
Ta 0.333 0.667 0.083
Ta 0.667 0.333 0.583
Ta 0.667 0.333 0.917
Ta 0.333 0.667 0.417
In 0.333 0.667 0.750
In 0.667 0.333 0.250
C 0.000 0.000 0.000
C 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: RbTeAu.
The XRD pattern shows main peaks at: 14.3°(0.45), 18.2°(1.0), 23.3°(0.31), 28.2°(0.38), 28.9°(0.2), 33.8°(0.47), 34.4°(0.25), 36.2°(0.19), 37.0°(0.19), 40.9°(0.32), 43.5°(0.12), 45.0°(0.11), 47.1°(0.25), 47.6°(0.1), 50.8°(0.16), 52.7°(0.13), 55.2°(0.11), 58.7°(0.19), 61.3°(0.09), 68.3°(... | JVASP-118943 | 6.66 4.96 4.86
90 90 111
Rb 0.452 0.102 0.000
Te 0.029 0.391 0.000
Au -0.111 -0.179 0.000 |
Below is a description of a material. | The chemical formula is: RbSn7.
The XRD pattern shows main peaks at: 12.4°(0.49), 21.5°(1.0), 27.9°(0.05), 30.6°(0.44), 35.5°(0.59), 37.7°(0.32), 39.8°(0.11), 41.9°(0.53), 43.8°(0.08), 45.7°(0.16), 54.4°(0.21), 57.6°(0.19), 59.2°(0.15), 60.7°(0.07), 63.7°(0.14), 68.1°(0.21), 76.5°(0.08), 77.8°(0.06), 79.2°(0.23), 80.6°... | JVASP-122571 | 7.16 7.16 7.16
90 90 90
Rb 0.000 0.000 0.500
Sn 0.321 0.321 0.821
Sn 0.000 0.500 0.000
Sn 0.321 0.679 0.179
Sn 0.500 0.000 0.000
Sn 0.679 0.321 0.179
Sn 0.500 0.500 0.500
Sn 0.679 0.679 0.821 |
Below is a description of a material. | The chemical formula is: Zr10Al6O.
The XRD pattern shows main peaks at: 21.5°(0.15), 24.9°(0.2), 26.9°(0.24), 32.2°(0.06), 33.1°(0.5), 34.7°(0.34), 36.9°(1.0), 37.7°(0.3), 39.1°(0.7), 55.4°(0.25), 58.6°(0.1), 59.1°(0.23), 60.6°(0.24), 61.6°(0.21), 67.5°(0.08), 74.5°(0.14).
Generate atomic structure description with lat... | JVASP-148230 | 8.27 8.27 5.55
90 90 120
Zr 0.000 0.768 0.252
Zr 0.333 0.667 0.000
Zr 0.667 0.333 0.500
Zr 0.333 0.667 0.500
Zr 0.232 -0.000 0.748
Zr 0.667 0.333 0.000
Zr -0.000 0.232 0.748
Zr 0.768 0.000 0.252
Zr 0.232 0.232 0.252
Zr 0.768 0.768 0.748
Al 0.603 0.000 0.754
Al -0.000 0.397 0.246
Al 0.603 0.603 0.246
Al 0.397 -0.000 0.2... |
Below is a description of a material. | The chemical formula is: Rb2LuAgCl6.
The XRD pattern shows main peaks at: 16.9°(0.28), 24.0°(1.0), 34.2°(0.6), 38.3°(0.06), 42.2°(0.45), 49.1°(0.43), 61.2°(0.13), 66.7°(0.06), 72.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109888 | 7.42 7.42 7.42
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Lu 0.000 0.000 0.000
Ag 0.500 0.500 0.500
Cl 0.756 0.244 0.244
Cl 0.244 0.244 0.756
Cl 0.244 0.756 0.756
Cl 0.244 0.756 0.244
Cl 0.756 0.244 0.756
Cl 0.756 0.756 0.244 |
Below is a description of a material. | The chemical formula is: Te2Mo3WS6.
The XRD pattern shows main peaks at: 2.4°(1.0), 4.9°(0.42), 7.3°(0.08), 12.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28794 | 3.28 3.28 36.30
90 90 119
Te 0.333 0.667 0.711
Te 0.333 0.667 0.604
Mo 0.333 0.667 0.094
Mo 0.333 0.667 0.470
Mo 0.667 0.333 0.282
W 0.667 0.333 0.658
S 0.333 0.667 0.324
S 0.667 0.333 0.052
S 0.667 0.333 0.427
S 0.667 0.333 0.136
S 0.667 0.333 0.512
S 0.333 0.667 0.239 |
Below is a description of a material. | The chemical formula is: LaCu2Ge2.
The XRD pattern shows main peaks at: 29.8°(0.22), 33.7°(0.84), 34.7°(1.0), 42.7°(0.64), 46.7°(0.12), 49.4°(0.28), 55.5°(0.36), 61.9°(0.21), 62.6°(0.16), 67.3°(0.22), 72.4°(0.09), 73.0°(0.2), 74.1°(0.06), 83.0°(0.06), 87.8°(0.1), 89.4°(0.15).
Generate atomic structure description with ... | JVASP-156542 | 4.24 4.24 5.93
110 110 89
La 0.000 0.000 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Ge 0.625 0.625 0.250
Ge 0.375 0.375 0.750 |
Below is a description of a material. | The chemical formula is: SnAu3.
The XRD pattern shows main peaks at: 36.3°(1.0), 42.1°(0.52), 61.1°(0.36), 73.2°(0.39), 77.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126931 | 4.29 4.29 4.29
90 90 90
Sn 0.000 0.000 0.000
Au 0.000 0.500 0.500
Au 0.500 0.000 0.500
Au 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Si3N4.
The XRD pattern shows main peaks at: 13.3°(0.35), 23.2°(0.36), 26.9°(0.89), 33.4°(1.0), 35.8°(0.96), 41.1°(0.34), 49.5°(0.12), 51.8°(0.41), 57.4°(0.13), 60.8°(0.18), 63.5°(0.18), 69.6°(0.5), 70.2°(0.06), 72.8°(0.27), 75.1°(0.19).
Generate atomic structure description with lattice lengths... | JVASP-9180 | 7.67 7.67 2.93
90 90 119
Si 0.175 0.769 0.250
Si 0.769 0.594 0.750
Si 0.406 0.175 0.750
Si 0.594 0.825 0.250
Si 0.231 0.406 0.250
Si 0.825 0.231 0.750
N 0.333 0.667 0.250
N 0.667 0.333 0.750
N 0.330 0.031 0.250
N 0.031 0.700 0.750
N 0.300 0.330 0.750
N 0.700 0.670 0.250
N 0.670 0.969 0.750
N 0.969 0.300 0.250 |
Below is a description of a material. | The chemical formula is: Li2Mg3Si2.
The XRD pattern shows main peaks at: 23.3°(0.07), 24.3°(0.5), 36.8°(0.05), 40.2°(1.0), 47.5°(0.18), 58.2°(0.2), 73.2°(0.26), 87.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170540 | 4.48 4.48 7.79
73 90 120
Li 0.255 0.511 0.234
Li 0.633 0.266 0.101
Mg 0.872 0.744 0.384
Mg 0.376 0.751 0.873
Mg 0.118 0.236 0.646
Si 0.995 0.990 0.015
Si 0.501 0.002 0.497 |
Below is a description of a material. | The chemical formula is: MgF2.
The XRD pattern shows main peaks at: 17.1°(1.0), 20.1°(0.07), 25.0°(0.26), 27.9°(0.08), 33.5°(0.09), 34.6°(0.08), 38.4°(0.07), 43.6°(0.07), 46.8°(0.11), 50.2°(0.21), 57.6°(0.06), 65.0°(0.08), 71.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-107428 | 5.78 5.78 5.78
140 112 80
Mg 0.860 0.610 0.250
Mg 0.140 0.390 0.750
F 0.089 0.839 0.250
F 0.500 0.500 0.000
F 0.911 0.161 0.750
F 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LuRe2Si2.
The XRD pattern shows main peaks at: 17.3°(0.16), 23.5°(0.17), 34.3°(0.17), 35.1°(0.21), 35.8°(1.0), 44.5°(0.32), 47.6°(0.09), 49.9°(0.07), 57.3°(0.07), 57.9°(0.2), 63.4°(0.18), 64.7°(0.11), 76.2°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-156014 | 5.87 5.87 5.87
139 139 58
Lu 0.000 0.000 0.000
Re 0.750 0.250 0.500
Re 0.250 0.750 0.500
Si 0.383 0.383 0.000
Si 0.617 0.617 0.000 |
Below is a description of a material. | The chemical formula is: ErZn5.
The XRD pattern shows main peaks at: 21.2°(0.06), 28.9°(0.51), 33.9°(0.33), 39.4°(0.38), 40.4°(1.0), 43.2°(0.28), 45.1°(0.07), 56.0°(0.16), 57.7°(0.13), 59.9°(0.2), 65.1°(0.25), 71.4°(0.18), 77.3°(0.18), 87.2°(0.2).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-56362 | 5.28 5.28 4.19
90 90 120
Er 0.000 0.000 0.000
Zn 0.500 -0.000 0.500
Zn 0.000 0.500 0.500
Zn 0.667 0.333 0.000
Zn 0.500 0.500 0.500
Zn 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Mn5VO12.
The XRD pattern shows main peaks at: 20.0°(1.0), 36.9°(0.25), 38.8°(0.27), 40.1°(0.07), 43.6°(0.07), 45.6°(0.27), 50.3°(0.24), 61.4°(0.14), 65.3°(0.16), 67.7°(0.06), 69.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145897 | 4.95 4.95 9.04
84 84 119
Mn 0.167 0.833 0.500
Mn 0.666 0.334 -0.000
Mn 0.334 0.666 -0.000
Mn 0.833 0.167 0.500
Mn 0.500 0.500 0.500
V 0.000 0.000 0.000
O 0.701 0.036 0.891
O 0.629 0.629 0.110
O -0.036 0.299 0.109
O 0.464 0.131 0.608
O 0.798 0.798 0.608
O 0.536 0.869 0.392
O 0.869 0.536 0.392
O 0.371 0.371 0.890
O 0.036... |
Below is a description of a material. | The chemical formula is: CePaO4.
The XRD pattern shows main peaks at: 18.1°(0.08), 28.2°(1.0), 32.6°(0.23), 46.9°(0.4), 55.6°(0.29), 58.3°(0.09), 75.7°(0.12), 77.9°(0.07), 87.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52688 | 5.49 5.49 6.70
114 114 90
Ce 0.500 0.500 1.000
Ce 0.250 0.750 0.500
Pa 0.000 -0.000 0.000
Pa 0.750 0.250 0.500
O 0.112 0.625 0.750
O 0.638 0.125 0.750
O 0.112 0.125 0.750
O 0.375 0.362 0.250
O 0.638 0.625 0.750
O 0.875 0.888 0.250
O 0.375 0.888 0.250
O 0.875 0.362 0.250 |
Below is a description of a material. | The chemical formula is: Ca3Ho.
The XRD pattern shows main peaks at: 16.7°(0.46), 23.7°(0.4), 29.2°(1.0), 33.8°(0.51), 38.0°(0.23), 41.7°(0.19), 48.6°(0.35), 51.7°(0.13), 54.8°(0.09), 57.7°(0.41), 60.5°(0.12), 63.2°(0.06), 65.9°(0.11), 71.1°(0.05), 73.7°(0.08), 76.2°(0.06), 78.7°(0.16), 81.1°(0.14), 83.6°(0.06).
Genera... | JVASP-129854 | 5.30 5.30 5.30
90 90 90
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Ca 0.500 0.500 0.000
Ho 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeWClO4.
The XRD pattern shows main peaks at: 16.6°(0.5), 18.6°(0.21), 21.2°(0.09), 25.0°(1.0), 26.5°(0.85), 31.4°(0.35), 37.8°(0.2), 38.6°(0.5), 41.5°(0.12), 45.9°(0.39), 54.5°(0.14), 55.1°(0.39), 58.6°(0.14), 61.6°(0.14), 64.3°(0.09), 65.4°(0.13), 68.8°(0.14), 74.0°(0.1), 81.3°(0.1), 84.2°(0.... | JVASP-86614 | 5.35 6.73 6.73
90 90 90
Fe 0.282 0.250 0.250
Fe 0.718 0.750 0.750
W 0.000 0.250 0.750
W 0.000 0.750 0.250
Cl 0.305 0.750 0.750
Cl 0.695 0.250 0.250
O 0.199 0.250 0.535
O 0.199 0.965 0.250
O 0.801 0.035 0.750
O 0.801 0.465 0.750
O 0.801 0.750 0.465
O 0.199 0.535 0.250
O 0.199 0.250 0.965
O 0.801 0.750 0.035 |
Below is a description of a material. | The chemical formula is: Nb2CoS4.
The XRD pattern shows main peaks at: 6.6°(0.35), 13.3°(0.28), 19.9°(0.55), 26.7°(0.12), 31.3°(0.19), 32.0°(1.0), 34.1°(0.61), 37.4°(0.48), 41.6°(0.42), 46.5°(0.47), 55.7°(0.46), 59.8°(0.16), 65.8°(0.12), 67.0°(0.06), 71.9°(0.05), 75.5°(0.11).
Generate atomic structure description with ... | JVASP-28437 | 3.30 3.30 13.36
90 90 120
Nb 0.667 0.333 0.726
Nb 0.333 0.667 0.274
Co 0.000 0.000 0.000
S 0.667 0.333 0.908
S 0.333 0.667 0.092
S 0.667 0.333 0.389
S 0.333 0.667 0.611 |
Below is a description of a material. | The chemical formula is: TaN.
The XRD pattern shows main peaks at: 30.8°(0.43), 35.1°(1.0), 47.4°(0.96), 62.9°(0.21), 64.2°(0.07), 71.7°(0.25), 74.1°(0.11), 75.3°(0.22), 82.4°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19720 | 2.95 2.95 2.90
90 90 120
Ta 0.333 0.667 0.500
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sm5Ir2.
The XRD pattern shows main peaks at: 19.5°(0.64), 28.2°(0.24), 29.8°(0.45), 30.8°(0.62), 31.2°(1.0), 32.0°(0.19), 32.4°(0.53), 33.3°(0.21), 34.5°(0.68), 35.2°(0.48), 36.4°(0.33), 37.0°(0.24), 37.7°(0.17), 39.3°(0.32), 39.7°(0.58), 41.0°(0.2), 45.8°(0.27), 47.0°(0.18), 52.3°(0.25), 57.3°... | JVASP-168269 | 6.59 7.26 8.78
96 112 90
Sm 0.980 0.921 0.185
Sm 0.795 0.579 0.815
Sm 0.020 0.079 0.815
Sm 0.205 0.421 0.185
Sm 0.648 0.813 0.438
Sm 0.209 0.687 0.562
Sm 0.352 0.187 0.562
Sm 0.791 0.313 0.438
Sm 0.429 0.750 0.000
Sm 0.571 0.250 -0.000
Ir 0.821 0.575 0.223
Ir 0.598 0.925 0.777
Ir 0.179 0.425 0.777
Ir 0.402 0.075 0.223 |
Below is a description of a material. | The chemical formula is: P2Ir.
The XRD pattern shows main peaks at: 17.9°(1.0), 23.6°(0.24), 29.8°(0.78), 31.7°(0.52), 36.6°(0.32), 39.9°(0.14), 43.8°(0.38), 44.1°(0.51), 48.4°(0.14), 48.9°(0.09), 52.0°(0.13), 55.0°(0.39), 55.7°(0.08), 59.0°(0.17), 62.2°(0.15), 65.5°(0.1), 74.3°(0.11), 82.8°(0.13), 85.5°(0.11), 87.2°(0... | JVASP-116213 | 4.95 3.76 2.82
90 90 90
P 0.282 -0.049 0.000
P 0.718 -0.049 0.000
Ir 0.000 0.451 0.000 |
Below is a description of a material. | The chemical formula is: TbSb5.
The XRD pattern shows main peaks at: 28.5°(1.0), 40.5°(0.39), 41.0°(0.37), 50.7°(0.2), 59.0°(0.13), 67.2°(0.16), 74.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-124703 | 4.40 4.40 10.97
90 90 120
Tb 0.000 0.000 0.250
Sb 0.667 0.333 0.083
Sb 0.667 0.333 0.586
Sb 0.333 0.667 0.417
Sb 0.333 0.667 0.914
Sb 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Be3Ru4.
The XRD pattern shows main peaks at: 8.7°(0.24), 17.5°(0.56), 32.4°(0.07), 34.8°(0.84), 35.4°(0.08), 39.2°(0.19), 45.1°(1.0), 46.0°(0.57), 49.6°(0.15), 67.1°(0.18), 70.0°(0.05), 77.9°(0.15), 84.6°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-194328 | 10.32 10.32 10.32
164 164 22
Be 0.000 0.000 -0.000
Be 0.724 0.724 -0.000
Be 0.276 0.276 0.000
Ru 0.846 0.846 0.000
Ru 0.154 0.154 -0.000
Ru 0.569 0.569 0.000
Ru 0.431 0.431 -0.000 |
Below is a description of a material. | The chemical formula is: AuCN.
The XRD pattern shows main peaks at: 27.1°(1.0), 29.9°(0.34), 40.8°(0.7), 47.9°(0.28), 55.9°(0.13), 57.5°(0.35), 64.7°(0.18), 69.1°(0.15), 76.6°(0.11), 82.1°(0.12), 84.3°(0.18), 88.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118915 | 3.80 3.80 2.98
90 90 120
Au 0.000 0.000 0.000
C 0.333 0.667 0.000
N 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Sc2RhPt.
The XRD pattern shows main peaks at: 23.7°(0.1), 27.4°(0.35), 39.1°(1.0), 48.4°(0.11), 56.5°(0.17), 70.8°(0.3), 84.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187816 | 4.61 4.61 4.61
60 60 60
Sc 0.000 -0.000 0.000
Sc 0.500 0.500 0.500
Rh 0.750 0.750 0.750
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TiIN.
The XRD pattern shows main peaks at: 19.6°(0.07), 24.5°(1.0), 27.1°(0.34), 29.6°(0.34), 32.1°(0.55), 34.0°(0.2), 35.4°(0.28), 39.5°(0.27), 45.7°(0.46), 46.2°(0.25), 50.4°(0.06), 51.7°(0.12), 54.0°(0.1), 55.5°(0.11), 57.0°(0.22), 58.0°(0.16), 60.8°(0.08), 71.8°(0.12), 79.3°(0.07), 85.0°(0.... | JVASP-118569 | 3.53 3.96 9.05
90 90 90
Ti 0.000 0.500 0.076
Ti 0.500 0.000 0.924
I 0.000 0.000 0.679
I 0.500 0.500 0.321
N 0.000 0.000 0.036
N 0.500 0.500 0.964 |
Below is a description of a material. | The chemical formula is: KNaB2H8.
The XRD pattern shows main peaks at: 12.1°(0.08), 23.1°(0.07), 24.2°(0.45), 28.0°(1.0), 40.1°(0.5), 47.4°(0.28), 49.6°(0.16), 58.0°(0.09), 65.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86113 | 7.77 7.77 7.77
33 33 33
K 0.353 0.353 0.353
Na 0.857 0.857 0.857
B 0.593 0.593 0.593
B 0.103 0.103 0.103
H 0.375 0.859 0.127
H 0.537 0.537 0.537
H 0.859 0.127 0.375
H 0.759 0.316 0.761
H 0.127 0.375 0.859
H 0.047 0.047 0.047
H 0.316 0.761 0.759
H 0.761 0.759 0.316 |
Below is a description of a material. | The chemical formula is: NaAlH2.
The XRD pattern shows main peaks at: 33.7°(0.3), 34.1°(1.0), 42.3°(0.34), 55.2°(0.27), 60.6°(0.2), 61.4°(0.11), 72.2°(0.21), 86.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-113643 | 3.02 3.02 5.32
90 90 90
Na 0.500 0.500 0.546
Al 0.000 0.000 0.029
H 0.000 0.000 0.353
H 0.500 0.500 0.082 |
Below is a description of a material. | The chemical formula is: CaSi2WO6.
The XRD pattern shows main peaks at: 13.2°(1.0), 17.1°(0.39), 20.3°(0.14), 20.9°(0.08), 27.7°(0.38), 30.2°(0.28), 34.5°(0.24), 35.9°(0.3), 36.5°(0.18), 37.2°(0.08), 37.8°(0.08), 40.8°(0.13), 41.5°(0.1), 42.1°(0.17), 44.0°(0.09), 47.0°(0.09), 50.3°(0.08), 54.2°(0.09), 61.0°(0.11), 64.1... | JVASP-21352 | 5.04 6.88 6.88
78 80 80
Ca 0.750 0.279 0.721
Ca 0.250 0.721 0.279
Si 0.291 0.206 0.398
Si 0.209 0.602 0.794
Si 0.791 0.398 0.206
Si 0.709 0.794 0.602
W 0.250 0.066 0.934
W 0.750 0.934 0.066
O 0.640 0.943 0.767
O 0.860 0.233 0.057
O 0.677 0.622 0.113
O 0.823 0.887 0.378
O 0.323 0.378 0.887
O 0.943 0.602 0.678
O 0.057 0.... |
Below is a description of a material. | The chemical formula is: ErFe6Ge6.
The XRD pattern shows main peaks at: 11.0°(0.09), 23.1°(0.1), 33.5°(0.11), 35.3°(0.67), 39.4°(0.42), 41.0°(0.49), 42.1°(1.0), 45.1°(0.22), 47.1°(0.39), 49.5°(0.2), 49.9°(0.09), 53.9°(0.15), 58.6°(0.05), 63.4°(0.13), 66.2°(0.16), 68.1°(0.22), 74.8°(0.26).
Generate atomic structure desc... | JVASP-153231 | 5.08 5.08 8.03
90 90 120
Er 0.000 0.000 0.000
Fe 0.500 -0.000 0.251
Fe -0.000 0.500 0.251
Fe 0.500 0.500 0.251
Fe -0.000 0.500 0.749
Fe 0.500 -0.000 0.749
Fe 0.500 0.500 0.749
Ge 0.333 0.667 0.000
Ge 0.667 0.333 0.000
Ge 0.333 0.667 0.500
Ge 0.667 0.333 0.500
Ge 0.000 0.000 0.344
Ge 0.000 0.000 0.656 |
Below is a description of a material. | The chemical formula is: BeZnCl.
The XRD pattern shows main peaks at: 21.8°(1.0), 31.4°(0.53), 38.3°(0.99), 44.5°(0.16), 50.3°(0.83), 55.4°(0.15), 65.4°(0.06), 69.2°(0.15), 77.9°(0.2), 78.4°(0.2), 82.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117676 | 4.70 4.70 2.85
90 90 120
Be 0.000 0.000 0.000
Zn 0.667 0.333 0.000
Cl 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: FeCu2SnS4.
The XRD pattern shows main peaks at: 28.5°(1.0), 32.7°(0.12), 33.5°(0.05), 46.9°(0.22), 47.5°(0.42), 55.8°(0.3), 56.9°(0.14), 68.5°(0.07), 87.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18261 | 5.48 5.48 6.60
114 114 90
Fe 0.000 0.000 0.000
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500
Sn 0.500 0.500 -0.000
S 0.098 0.098 0.736
S 0.363 0.902 0.264
S 0.902 0.363 0.264
S 0.637 0.637 0.736 |
Below is a description of a material. | The chemical formula is: CdAg2I4.
The XRD pattern shows main peaks at: 24.1°(1.0), 25.2°(0.05), 32.0°(0.09), 40.0°(0.53), 47.1°(0.28), 47.5°(0.15), 57.5°(0.08), 63.6°(0.12), 72.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35528 | 6.41 6.41 7.79
114 114 90
Cd 0.000 0.000 0.000
Ag 0.250 0.750 0.500
Ag 0.750 0.250 0.500
I 0.384 0.384 0.231
I 0.848 0.848 0.231
I 0.152 0.616 0.769
I 0.616 0.152 0.769 |
Below is a description of a material. | The chemical formula is: CeY3.
The XRD pattern shows main peaks at: 31.0°(1.0), 36.0°(0.52), 51.8°(0.37), 61.6°(0.41), 64.7°(0.12), 76.3°(0.06), 84.6°(0.16), 87.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37893 | 4.99 4.99 4.99
90 90 90
Ce 0.000 0.000 0.000
Y 0.000 0.500 0.500
Y 0.500 0.000 0.500
Y 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiAuF4.
The XRD pattern shows main peaks at: 17.7°(0.81), 23.0°(1.0), 27.9°(0.32), 28.5°(0.67), 29.8°(0.52), 33.3°(0.42), 37.0°(0.08), 42.2°(0.37), 43.9°(0.16), 46.1°(0.17), 46.6°(0.14), 47.0°(0.15), 49.8°(0.31), 50.9°(0.12), 51.4°(0.12), 54.0°(0.08), 59.1°(0.08), 60.9°(0.09), 61.5°(0.09), 62.9... | JVASP-10961 | 4.87 6.39 6.32
59 70 90
Li 0.750 0.661 0.500
Li 0.250 0.339 0.500
Au -0.000 0.500 0.000
Au 0.500 0.000 0.000
F 0.827 0.721 0.751
F 0.327 0.028 0.751
F 0.823 0.290 0.718
F 0.323 0.492 0.718
F 0.177 0.710 0.282
F 0.677 0.508 0.282
F 0.173 0.279 0.249
F 0.673 0.972 0.249 |
Below is a description of a material. | The chemical formula is: KCd2Sn2.
The XRD pattern shows main peaks at: 14.3°(0.39), 19.4°(0.57), 28.2°(0.43), 29.5°(0.97), 36.6°(0.85), 38.9°(1.0), 39.5°(0.12), 40.7°(0.31), 41.8°(0.17), 46.8°(0.21), 52.7°(0.3), 55.9°(0.24), 58.3°(0.12), 61.5°(0.22), 67.4°(0.4), 72.0°(0.2), 77.8°(0.09), 82.5°(0.1), 83.5°(0.1), 89.1°(0.... | JVASP-158151 | 4.91 4.91 7.11
110 110 90
K 0.000 0.000 0.000
Cd 0.750 0.250 0.500
Cd 0.250 0.750 0.500
Sn 0.616 0.616 0.232
Sn 0.384 0.384 0.768 |
Below is a description of a material. | The chemical formula is: CoCuS4.
The XRD pattern shows main peaks at: 27.2°(0.29), 27.5°(0.25), 31.2°(0.54), 31.9°(1.0), 35.1°(0.19), 35.8°(0.29), 38.5°(0.14), 39.0°(0.18), 44.8°(0.13), 45.2°(0.27), 45.7°(0.35), 52.9°(0.2), 53.4°(0.24), 53.9°(0.36), 56.0°(0.1), 56.7°(0.14), 58.9°(0.1), 59.4°(0.07), 88.3°(0.06), 89.1°(0... | JVASP-137688 | 5.61 5.61 5.74
88 90 90
Co 0.000 0.500 0.500
Co 0.500 0.000 0.500
Cu 0.000 0.000 0.000
Cu 0.500 0.500 -0.000
S 0.598 0.101 0.117
S 0.098 0.399 0.883
S 0.382 0.619 0.407
S 0.882 0.881 0.593
S 0.402 0.899 0.883
S 0.902 0.601 0.117
S 0.618 0.381 0.593
S 0.118 0.119 0.407 |
Below is a description of a material. | The chemical formula is: CdRuO3.
The XRD pattern shows main peaks at: 32.4°(1.0), 46.5°(0.31), 57.9°(0.35), 67.9°(0.19), 77.3°(0.16), 86.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36604 | 3.90 3.90 3.90
90 90 90
Cd 0.000 0.000 0.000
Ru 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: K2Ti2O5.
The XRD pattern shows main peaks at: 13.6°(0.41), 19.1°(0.18), 28.9°(1.0), 29.4°(0.35), 32.0°(0.36), 32.6°(0.08), 34.2°(0.13), 34.7°(0.29), 38.0°(0.09), 41.7°(0.1), 47.6°(0.34), 48.4°(0.1), 51.3°(0.07), 52.2°(0.07), 56.9°(0.11), 58.1°(0.09), 58.5°(0.11), 59.2°(0.11), 60.9°(0.09), 63.0°... | JVASP-150374 | 6.00 6.00 6.59
80 80 37
K 0.402 0.402 0.348
K 0.598 0.598 0.652
Ti 0.148 0.148 0.096
Ti 0.852 0.852 0.904
O 0.000 0.000 0.000
O 0.128 0.128 0.362
O 0.872 0.872 0.638
O 0.323 0.323 0.981
O 0.677 0.677 0.019 |
Below is a description of a material. | The chemical formula is: BeBiPb.
The XRD pattern shows main peaks at: 24.5°(1.0), 27.6°(0.4), 34.5°(0.23), 35.3°(0.21), 37.2°(0.64), 44.8°(0.21), 45.4°(0.21), 50.2°(0.16), 56.1°(0.11), 57.1°(0.13), 58.3°(0.18), 63.0°(0.16), 63.6°(0.14), 64.6°(0.13), 68.4°(0.07), 68.9°(0.06), 79.4°(0.11), 84.1°(0.07), 85.0°(0.06), 85.6°... | JVASP-135925 | 5.20 5.09 3.23
90 90 90
Be -0.076 -0.088 0.000
Bi 0.424 -0.056 0.000
Pb -0.076 0.416 0.000 |
Below is a description of a material. | The chemical formula is: Na4CO4.
The XRD pattern shows main peaks at: 19.1°(0.22), 27.1°(0.29), 33.4°(0.24), 38.7°(1.0), 47.9°(0.82), 55.9°(0.53), 66.7°(0.15), 70.1°(0.08), 89.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-150405 | 4.65 4.65 4.65
90 90 90
Na 0.908 0.907 0.340
Na 0.340 0.908 0.907
Na 0.907 0.340 0.908
Na 0.340 0.340 0.340
C 0.624 0.624 0.624
O 0.443 0.443 0.805
O 0.805 0.443 0.443
O 0.443 0.805 0.443
O 0.805 0.805 0.805 |
Below is a description of a material. | The chemical formula is: Dy5S7.
The XRD pattern shows main peaks at: 24.0°(0.79), 24.5°(1.0), 25.2°(0.13), 26.3°(0.32), 27.9°(0.37), 28.3°(0.18), 31.6°(0.34), 32.0°(0.18), 33.2°(0.46), 34.3°(0.33), 36.7°(0.15), 39.1°(0.22), 40.3°(0.2), 42.2°(0.27), 43.6°(0.27), 46.1°(0.16), 46.7°(0.2), 47.8°(0.29), 54.2°(0.19), 69.8°(0... | JVASP-152653 | 6.68 6.68 11.58
75 75 33
Dy 0.000 0.000 0.000
Dy 0.888 0.888 0.421
Dy 0.112 0.112 0.579
Dy 0.700 0.700 0.188
Dy 0.300 0.300 0.812
S 0.500 0.500 0.500
S 0.341 0.341 0.051
S 0.659 0.659 0.949
S 0.041 0.041 0.215
S 0.959 0.959 0.785
S 0.741 0.741 0.648
S 0.259 0.259 0.352 |
Below is a description of a material. | The chemical formula is: V2Cd2O7.
The XRD pattern shows main peaks at: 16.1°(0.2), 18.1°(0.25), 26.4°(0.37), 26.7°(1.0), 28.0°(0.59), 32.4°(0.4), 34.8°(0.14), 35.7°(0.12), 36.6°(0.11), 38.7°(0.19), 40.3°(0.17), 44.8°(0.2), 49.7°(0.12), 51.9°(0.26), 52.8°(0.11), 55.9°(0.11), 56.6°(0.2), 57.0°(0.11), 63.3°(0.17), 65.4°(0... | JVASP-150989 | 5.77 5.77 5.04
82 82 103
V 0.773 0.773 0.910
V 0.227 0.227 0.090
Cd 0.305 0.695 0.500
Cd 0.695 0.305 0.500
O 0.000 0.000 0.000
O 0.604 0.604 0.213
O 0.396 0.396 0.787
O 0.918 0.605 0.722
O 0.395 0.082 0.278
O 0.082 0.395 0.278
O 0.605 0.918 0.722 |
Below is a description of a material. | The chemical formula is: Li2VSiO5.
The XRD pattern shows main peaks at: 19.9°(0.76), 24.3°(0.43), 27.9°(1.0), 34.5°(0.87), 37.4°(0.15), 39.9°(0.11), 42.9°(0.26), 44.9°(0.27), 47.3°(0.22), 52.0°(0.12), 57.7°(0.29), 58.1°(0.26), 60.0°(0.11), 61.7°(0.14), 65.3°(0.09), 67.5°(0.08), 69.0°(0.18), 71.4°(0.19), 86.1°(0.07), 88... | JVASP-11689 | 6.39 6.39 4.47
90 90 90
Li 0.750 0.750 0.000
Li 0.250 0.750 0.000
Li 0.750 0.250 0.000
Li 0.250 0.250 0.000
V 0.000 0.500 0.414
V 0.500 0.000 0.586
Si 0.500 0.500 0.500
Si 0.000 0.000 0.500
O 0.294 0.500 0.279
O 0.706 0.500 0.279
O 0.206 0.000 0.721
O 0.500 0.294 0.721
O 0.500 0.000 0.215
O 0.794 0.000 0.721
O 0.000 0.... |
Below is a description of a material. | The chemical formula is: NaSr2Cd.
The XRD pattern shows main peaks at: 18.5°(0.18), 30.4°(1.0), 43.5°(0.19), 53.9°(0.3), 63.2°(0.06), 71.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81605 | 14.43 10.20 10.20
33 19 19
Na 0.000 0.000 0.000
Sr 0.750 0.000 0.000
Sr 0.250 1.000 1.000
Cd 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: U2Fe2Sn.
The XRD pattern shows main peaks at: 24.5°(0.05), 26.5°(0.08), 27.4°(0.42), 31.8°(0.15), 34.9°(0.09), 36.4°(0.32), 38.5°(1.0), 39.1°(0.42), 51.8°(0.12), 53.4°(0.09), 54.5°(0.11), 57.6°(0.06), 59.1°(0.2), 60.6°(0.19), 62.1°(0.1), 69.2°(0.17), 71.8°(0.06), 75.9°(0.15), 78.5°(0.07), 79.9°... | JVASP-96903 | 3.36 7.28 7.28
90 90 90
U 0.500 0.835 0.335
U 0.500 0.665 0.835
U 0.500 0.335 0.165
U 0.500 0.165 0.665
Fe 0.000 0.135 0.365
Fe 0.000 0.365 0.865
Fe 0.000 0.635 0.135
Fe 0.000 0.865 0.635
Sn 0.000 0.000 0.000
Sn 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li3VF6.
The XRD pattern shows main peaks at: 18.2°(0.09), 21.0°(1.0), 27.9°(0.62), 41.4°(0.92), 42.8°(0.15), 46.9°(0.14), 53.1°(0.55), 57.7°(0.12), 61.0°(0.12), 66.4°(0.22), 69.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-46885 | 4.88 4.88 4.88
89 90 60
Li 0.667 0.667 0.500
Li 0.333 0.333 0.500
Li -0.000 0.000 0.500
V -0.000 0.000 -0.000
F 0.311 -0.000 0.260
F 0.000 0.689 0.260
F 0.310 0.690 0.740
F 0.689 0.311 0.260
F -0.000 0.311 0.740
F 0.689 0.000 0.740 |
Below is a description of a material. | The chemical formula is: LuB4.
The XRD pattern shows main peaks at: 22.4°(0.58), 25.4°(0.36), 28.4°(0.72), 34.1°(0.49), 36.5°(1.0), 40.7°(0.12), 43.0°(0.13), 45.7°(0.14), 46.9°(0.18), 53.0°(0.13), 53.9°(0.27), 54.8°(0.24), 55.6°(0.13), 59.1°(0.32), 60.7°(0.16), 73.3°(0.22), 74.7°(0.12), 77.1°(0.1), 78.5°(0.11), 84.1°(0... | JVASP-54993 | 7.02 7.02 3.97
90 90 90
Lu 0.820 0.320 0.000
Lu 0.680 0.820 0.000
Lu 0.180 0.680 0.000
Lu 0.320 0.180 0.000
B 0.913 0.587 0.500
B 0.039 0.177 0.500
B 0.177 0.961 0.500
B 0.000 0.000 0.798
B 0.500 0.500 0.202
B 0.000 0.000 0.202
B 0.823 0.039 0.500
B 0.587 0.087 0.500
B 0.500 0.500 0.798
B 0.539 0.323 0.500
B 0.413 0.91... |
Below is a description of a material. | The chemical formula is: Ce2InAu2.
The XRD pattern shows main peaks at: 15.5°(0.12), 22.9°(0.08), 31.3°(0.06), 32.0°(0.16), 33.9°(1.0), 35.1°(0.38), 40.2°(0.12), 42.3°(0.09), 44.8°(0.07), 46.8°(0.23), 47.7°(0.06), 52.2°(0.08), 59.8°(0.17), 63.3°(0.16), 66.8°(0.17), 70.1°(0.06), 78.5°(0.09).
Generate atomic structure de... | JVASP-106658 | 8.09 8.09 3.88
90 90 90
Ce 0.673 0.173 0.500
Ce 0.327 0.827 0.500
Ce 0.173 0.327 0.500
Ce 0.827 0.673 0.500
In 0.000 0.000 0.000
In 0.500 0.500 0.000
Au 0.127 0.627 0.000
Au 0.873 0.373 0.000
Au 0.627 0.873 0.000
Au 0.373 0.127 0.000 |
Below is a description of a material. | The chemical formula is: HC2SNO2.
The XRD pattern shows main peaks at: 17.3°(0.41), 19.5°(0.12), 23.7°(0.49), 28.4°(0.3), 29.7°(1.0), 31.9°(0.07), 34.5°(0.14), 37.1°(0.12), 39.5°(0.06), 40.3°(0.11), 42.3°(0.1), 44.9°(0.1), 46.4°(0.06), 48.2°(0.05), 51.3°(0.07), 53.6°(0.06), 61.8°(0.06).
Generate atomic structure descri... | JVASP-101855 | 4.65 6.40 6.45
71 84 79
H 0.431 0.188 0.597
H 0.432 0.688 0.097
C 0.915 0.242 0.718
C 0.630 0.248 0.852
C 0.915 0.742 0.218
C 0.630 0.748 0.352
S 0.600 0.277 0.099
S 0.600 0.777 0.599
N 0.411 0.235 0.737
N 0.411 0.735 0.237
O 0.949 0.249 0.527
O 0.949 0.749 0.027
O 0.139 0.728 0.349
O 0.139 0.228 0.849 |
Below is a description of a material. | The chemical formula is: TbCrO3.
The XRD pattern shows main peaks at: 23.2°(0.22), 26.1°(0.25), 32.1°(0.18), 33.3°(1.0), 34.1°(0.3), 40.1°(0.06), 41.8°(0.13), 42.9°(0.09), 47.5°(0.17), 48.0°(0.14), 48.6°(0.09), 49.1°(0.15), 53.6°(0.19), 58.9°(0.07), 60.5°(0.22), 64.7°(0.11), 69.9°(0.08), 75.6°(0.05), 84.5°(0.06), 88.2°... | JVASP-122342 | 5.26 5.58 7.58
90 90 90
Tb 0.519 0.569 0.250
Tb 0.981 0.069 0.250
Tb 0.481 0.431 0.750
Tb 0.019 0.931 0.750
Cr 0.500 0.000 0.000
Cr 0.000 0.500 0.500
Cr 0.500 0.000 0.500
Cr 0.000 0.500 0.000
O 0.307 0.698 0.554
O 0.193 0.198 0.946
O 0.307 0.698 0.946
O 0.193 0.198 0.554
O 0.693 0.302 0.446
O 0.106 0.466 0.250
O 0.894 ... |
Below is a description of a material. | The chemical formula is: Ce2MgCu2.
The XRD pattern shows main peaks at: 16.3°(0.2), 23.1°(0.14), 25.9°(0.13), 33.2°(0.21), 35.2°(1.0), 36.9°(0.24), 42.3°(0.06), 47.2°(0.05), 48.0°(0.11), 48.8°(0.11), 50.3°(0.09), 54.8°(0.16), 56.2°(0.08), 62.0°(0.09), 66.6°(0.05), 70.3°(0.09), 70.8°(0.08), 72.0°(0.06), 76.3°(0.05), 81.... | JVASP-151622 | 7.70 7.70 3.79
90 90 90
Ce 0.173 0.673 0.500
Ce 0.827 0.327 0.500
Ce 0.327 0.173 0.500
Ce 0.673 0.827 0.500
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.000
Cu 0.377 0.877 0.000
Cu 0.623 0.123 0.000
Cu 0.123 0.377 0.000
Cu 0.877 0.623 0.000 |
Below is a description of a material. | The chemical formula is: CaTm.
The XRD pattern shows main peaks at: 14.8°(0.45), 28.8°(0.43), 29.8°(0.25), 32.5°(1.0), 41.9°(0.29), 51.0°(0.16), 53.4°(0.11), 54.7°(0.22), 60.2°(0.19), 61.8°(0.16), 68.1°(0.08), 69.7°(0.07), 78.0°(0.07), 84.2°(0.18), 87.2°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-126630 | 3.58 3.58 5.99
90 90 120
Ca 0.667 0.333 0.250
Tm 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: Ca2AgBi.
The XRD pattern shows main peaks at: 20.2°(0.12), 23.4°(0.38), 33.3°(1.0), 39.2°(0.06), 41.1°(0.12), 47.8°(0.18), 53.9°(0.16), 59.5°(0.36), 69.9°(0.11), 74.8°(0.09), 79.6°(0.14), 84.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-37831 | 5.38 5.38 5.38
60 60 60
Ca 0.500 0.500 0.500
Ca 0.000 0.000 0.000
Ag 0.250 0.250 0.250
Bi 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: LiLa4NiO8.
The XRD pattern shows main peaks at: 24.7°(0.55), 27.6°(0.23), 31.6°(1.0), 33.7°(0.72), 42.0°(0.09), 42.5°(0.24), 44.2°(0.46), 48.4°(0.35), 55.1°(0.14), 55.5°(0.19), 56.7°(0.15), 59.0°(0.35), 66.0°(0.08), 70.9°(0.11), 76.7°(0.15), 78.1°(0.09), 79.7°(0.07), 80.9°(0.11), 87.5°(0.13).
G... | JVASP-98474 | 5.32 5.32 6.98
90 112 90
Li 0.500 0.000 -0.000
La 0.364 0.500 0.728
La 0.636 0.500 0.272
La 0.137 0.000 0.274
La 0.863 0.000 0.726
Ni 0.000 0.500 0.000
O 0.177 0.500 0.353
O 0.320 0.000 0.640
O 0.680 0.000 0.360
O 0.823 0.500 0.647
O 0.753 0.745 -0.000
O 0.247 0.255 -0.000
O 0.247 0.745 -0.000
O 0.753 0.255 -0.000 |
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