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: Sr2CdAg.
The XRD pattern shows main peaks at: 9.6°(1.0), 19.3°(0.17), 22.9°(0.22), 26.7°(0.6), 31.8°(0.97), 33.3°(0.23), 37.5°(0.12), 45.6°(0.35), 66.5°(0.11), 75.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81282 | 18.39 9.62 9.62
23 17 17
Sr 0.837 -0.000 0.000
Sr 0.163 0.000 -0.000
Cd 0.500 0.000 0.000
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KCuO.
The XRD pattern shows main peaks at: 18.8°(0.84), 27.1°(0.22), 30.3°(0.1), 32.7°(0.58), 33.2°(1.0), 41.1°(0.38), 42.9°(0.08), 49.9°(0.09), 51.8°(0.17), 53.5°(0.31), 55.8°(0.07), 58.6°(0.19), 59.5°(0.06), 68.5°(0.05), 69.9°(0.11).
Generate atomic structure description with lattice lengths,... | JVASP-10189 | 5.48 7.13 7.13
81 67 67
K 0.250 0.189 0.811
K 0.250 0.811 0.189
K 0.939 0.811 0.811
K 0.561 0.189 0.189
Cu 0.891 0.500 0.218
Cu 0.609 0.782 0.500
Cu 0.609 0.500 0.782
Cu 0.891 0.218 0.500
O 0.470 0.780 0.780
O 0.750 0.220 0.780
O 0.750 0.780 0.220
O 0.030 0.220 0.220 |
Below is a description of a material. | The chemical formula is: HfAu2.
The XRD pattern shows main peaks at: 35.6°(0.64), 39.9°(1.0), 51.2°(0.24), 63.9°(0.07), 66.8°(0.47), 75.3°(0.25), 86.1°(0.24), 88.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35786 | 3.57 3.57 5.05
110 110 90
Hf 0.000 0.000 0.000
Au 0.666 0.666 0.333
Au 0.334 0.334 0.667 |
Below is a description of a material. | The chemical formula is: UV2O6.
The XRD pattern shows main peaks at: 18.4°(0.06), 20.5°(0.34), 27.7°(1.0), 36.0°(0.25), 40.7°(0.11), 41.8°(0.08), 42.9°(0.13), 46.0°(0.25), 52.8°(0.27), 56.3°(0.06), 59.7°(0.21), 61.5°(0.11), 64.7°(0.09), 73.4°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-150203 | 4.99 4.99 4.83
89 89 119
U 0.000 0.000 0.000
V 0.333 0.667 0.500
V 0.667 0.333 0.500
O 0.348 0.000 0.272
O 0.000 0.348 0.272
O 0.652 0.652 0.272
O -0.000 0.652 0.728
O 0.652 -0.000 0.728
O 0.348 0.348 0.728 |
Below is a description of a material. | The chemical formula is: LiSc2Ga.
The XRD pattern shows main peaks at: 23.2°(0.13), 26.8°(1.0), 37.4°(0.49), 39.6°(0.61), 44.4°(0.08), 53.9°(0.16), 61.2°(0.18), 68.9°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-76722 | 15.33 8.03 8.03
24 17 17
Li 0.000 0.000 0.000
Sc 0.681 -0.000 0.000
Sc 0.319 0.000 -0.000
Ga 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: La2TeO2.
The XRD pattern shows main peaks at: 29.8°(1.0), 30.6°(0.42), 41.3°(0.08), 43.8°(0.21), 52.3°(0.24), 53.9°(0.39), 61.8°(0.11), 63.7°(0.07), 68.3°(0.08), 71.9°(0.08), 72.3°(0.07), 84.8°(0.07), 86.9°(0.11), 88.1°(0.09).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-156972 | 4.13 4.13 7.17
106 106 90
La 0.658 0.658 0.317
La 0.342 0.342 0.683
Te 0.000 0.000 0.000
O 0.750 0.250 0.500
O 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: TiInNi2.
The XRD pattern shows main peaks at: 25.2°(0.13), 41.8°(1.0), 60.6°(0.15), 76.3°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18219 | 4.32 4.32 4.32
60 60 59
Ti 0.500 0.500 0.500
In 0.000 0.000 0.000
Ni 0.250 0.250 0.250
Ni 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: VOF3.
The XRD pattern shows main peaks at: 20.0°(0.09), 21.7°(0.54), 22.8°(1.0), 24.8°(0.49), 25.7°(0.68), 33.2°(0.1), 35.2°(0.37), 36.0°(0.27), 39.1°(0.13), 40.6°(0.13), 42.6°(0.08), 46.0°(0.08), 47.6°(0.09), 48.1°(0.11), 51.0°(0.08), 51.5°(0.06), 60.2°(0.11), 61.7°(0.05), 62.7°(0.07), 70.6°(0... | JVASP-144059 | 8.18 5.06 8.16
61 90 90
V 0.729 0.802 0.483
V 0.771 0.802 -0.017
V 0.229 0.198 0.017
V 0.271 0.198 0.517
O 0.832 0.806 0.795
O 0.668 0.806 0.295
O 0.332 0.194 0.705
O 0.168 0.194 0.205
F 0.060 0.225 0.525
F 0.355 0.522 0.335
F 0.855 0.478 0.165
F 0.560 0.775 -0.025
F 0.440 0.225 0.025
F 0.348 0.866 0.529
F 0.645 0.478 ... |
Below is a description of a material. | The chemical formula is: BN.
The XRD pattern shows main peaks at: 30.5°(1.0), 32.4°(0.28), 42.5°(0.16), 43.2°(0.13), 44.0°(0.21), 46.3°(0.05), 72.8°(0.05), 77.0°(0.05), 79.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8039 | 3.21 4.35 5.00
85 71 74
B 0.566 1.000 0.869
B 0.435 0.500 0.131
B 0.565 0.508 0.614
B 0.178 0.008 0.386
N 0.778 0.160 0.609
N 0.387 0.660 0.391
N 0.511 0.679 0.869
N 0.379 0.179 0.131 |
Below is a description of a material. | The chemical formula is: BiRhSe.
The XRD pattern shows main peaks at: 19.6°(0.15), 24.1°(0.07), 27.9°(0.11), 31.3°(1.0), 34.4°(0.62), 39.9°(0.11), 44.9°(0.05), 47.2°(0.52), 49.4°(0.1), 51.6°(0.2), 53.7°(0.35), 57.7°(0.06), 65.3°(0.05), 67.1°(0.21), 68.9°(0.07), 75.9°(0.06), 77.6°(0.14), 81.0°(0.2), 82.7°(0.1), 86.1°(0.... | JVASP-152535 | 6.39 6.39 6.39
90 90 90
Bi 0.370 0.370 0.370
Bi 0.130 0.630 0.870
Bi 0.630 0.870 0.130
Bi 0.870 0.130 0.630
Rh 0.013 0.013 0.013
Rh 0.487 0.987 0.513
Rh 0.987 0.513 0.487
Rh 0.513 0.487 0.987
Se 0.623 0.623 0.623
Se 0.877 0.377 0.123
Se 0.377 0.123 0.877
Se 0.123 0.877 0.377 |
Below is a description of a material. | The chemical formula is: K3Se.
The XRD pattern shows main peaks at: 17.1°(0.09), 24.2°(0.09), 29.8°(1.0), 34.5°(0.48), 38.8°(0.05), 49.6°(0.31), 59.0°(0.35), 61.9°(0.1), 80.6°(0.14), 83.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125887 | 5.19 5.19 5.19
90 90 90
K 0.000 0.500 0.500
K 0.500 0.000 0.500
K 0.500 0.500 0.000
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ag3Br.
The XRD pattern shows main peaks at: 36.1°(1.0), 41.9°(0.51), 60.7°(0.32), 72.7°(0.38), 76.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123314 | 4.31 4.31 4.31
90 90 90
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Ag 0.500 0.500 0.000
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiMo.
The XRD pattern shows main peaks at: 19.2°(0.5), 32.0°(0.16), 34.3°(1.0), 35.0°(0.91), 36.2°(0.89), 42.3°(0.28), 43.7°(0.57), 49.8°(0.65), 50.7°(0.58), 56.7°(0.5), 58.0°(0.17), 69.2°(0.18), 71.0°(0.11), 72.3°(0.1), 76.1°(0.12), 81.3°(0.15), 82.4°(0.14), 83.7°(0.14), 86.2°(0.17), 86.9°(0.1... | JVASP-37029 | 2.66 5.22 5.76
116 103 90
Ti 0.631 0.881 0.762
Ti 0.369 0.119 0.238
Mo 0.627 0.377 0.753
Mo 0.373 0.623 0.247 |
Below is a description of a material. | The chemical formula is: LiSn4Rh.
The XRD pattern shows main peaks at: 15.3°(0.28), 30.9°(1.0), 36.4°(0.3), 38.1°(0.85), 41.3°(0.34), 42.7°(0.45), 58.5°(0.09), 64.4°(0.37), 67.6°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22765 | 6.70 6.70 7.47
116 116 90
Li 0.000 0.000 0.000
Li 0.500 0.500 0.000
Sn 0.524 0.704 0.728
Sn 0.024 0.524 0.728
Sn 0.704 0.204 0.728
Sn 0.296 0.796 0.272
Sn 0.976 0.476 0.272
Sn 0.476 0.296 0.272
Sn 0.796 0.976 0.272
Sn 0.204 0.024 0.728
Rh 0.250 0.250 0.500
Rh 0.750 0.750 0.500 |
Below is a description of a material. | The chemical formula is: BeRh3.
The XRD pattern shows main peaks at: 13.4°(0.11), 27.0°(0.05), 32.7°(0.12), 35.5°(0.44), 40.9°(0.18), 42.9°(1.0), 46.9°(0.46), 55.6°(0.07), 64.0°(0.2), 68.5°(0.14), 75.6°(0.11), 79.6°(0.08), 80.7°(0.15), 83.0°(0.09), 84.3°(0.27).
Generate atomic structure description with lattice lengths... | JVASP-188242 | 2.74 2.74 6.61
90 90 90
Be 0.000 -0.000 -0.000
Rh 0.500 0.500 0.211
Rh 0.000 -0.000 0.500
Rh 0.500 0.500 0.789 |
Below is a description of a material. | The chemical formula is: YbZnIn.
The XRD pattern shows main peaks at: 21.7°(0.15), 33.3°(1.0), 38.1°(0.57), 51.4°(0.27), 65.7°(0.3), 68.8°(0.1), 81.4°(0.07), 84.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105337 | 4.73 4.73 3.57
90 90 120
Yb 0.333 0.667 0.000
Zn 0.000 0.000 0.500
In 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: LiBeBr.
The XRD pattern shows main peaks at: 21.7°(1.0), 27.2°(0.32), 35.0°(0.64), 38.0°(0.37), 44.1°(0.16), 47.3°(0.39), 52.6°(0.2), 59.6°(0.13), 60.8°(0.13), 66.7°(0.19), 69.7°(0.12), 74.0°(0.07), 75.3°(0.09), 86.3°(0.1), 87.5°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-138084 | 4.74 4.74 3.28
90 90 120
Li 0.667 0.333 0.000
Be 0.000 0.000 0.000
Br 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Li2MnCoO4.
The XRD pattern shows main peaks at: 18.9°(1.0), 36.9°(0.38), 38.6°(0.13), 44.8°(0.54), 49.0°(0.1), 59.3°(0.09), 65.3°(0.21), 68.7°(0.1), 82.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-119694 | 4.95 4.97 5.71
106 89 99
Li 0.750 0.500 0.125
Li 0.750 0.500 0.625
Li 0.254 0.494 0.369
Li 0.246 0.506 0.881
Mn 0.500 -0.000 0.750
Mn 0.000 0.000 0.500
Co -0.000 0.000 0.001
Co 0.500 -0.000 0.249
O 0.871 0.227 0.806
O 0.629 0.773 0.444
O 0.873 0.221 0.308
O 0.627 0.779 0.942
O 0.373 0.222 0.053
O 0.127 0.778 0.197
O 0.... |
Below is a description of a material. | The chemical formula is: HoGaAu.
The XRD pattern shows main peaks at: 17.1°(0.14), 23.6°(0.28), 32.9°(0.51), 33.9°(0.39), 34.2°(0.46), 34.5°(1.0), 37.1°(0.18), 40.2°(0.99), 51.8°(0.16), 53.8°(0.2), 54.2°(0.22), 56.0°(0.1), 65.0°(0.12), 66.2°(0.1), 67.6°(0.15), 68.1°(0.13), 69.8°(0.1), 73.4°(0.14), 74.0°(0.14), 75.4°(0.... | JVASP-101461 | 5.67 5.67 7.07
52 52 46
Ho 0.537 0.537 0.702
Ho 0.463 0.463 0.298
Ga 0.843 0.843 0.103
Ga 0.157 0.157 0.897
Au 0.177 0.177 0.288
Au 0.823 0.823 0.712 |
Below is a description of a material. | The chemical formula is: Zn4CoSe5.
The XRD pattern shows main peaks at: 27.2°(1.0), 45.1°(0.76), 53.5°(0.41), 65.7°(0.12), 72.5°(0.13), 83.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109657 | 6.96 6.96 9.85
61 61 33
Zn 0.599 0.599 0.604
Zn 0.202 0.202 0.198
Zn 0.798 0.798 0.802
Zn 0.401 0.401 0.395
Co -0.001 -0.001 0.001
Se 0.801 0.801 0.549
Se 0.406 0.406 0.141
Se 0.998 0.998 0.758
Se 0.601 0.601 0.351
Se 0.194 0.194 0.952 |
Below is a description of a material. | The chemical formula is: ScMnSi.
The XRD pattern shows main peaks at: 15.7°(0.16), 23.3°(0.06), 28.2°(0.11), 36.2°(1.0), 39.7°(0.81), 42.3°(0.73), 47.6°(0.28), 48.3°(0.13), 48.8°(0.34), 64.2°(0.18), 65.5°(0.35), 70.1°(0.05), 77.8°(0.19), 81.0°(0.05), 82.1°(0.1), 83.1°(0.09).
Generate atomic structure description with l... | JVASP-16162 | 6.53 6.53 3.82
90 90 120
Sc 0.583 0.583 0.500
Sc 0.000 0.417 0.500
Sc 0.417 0.000 0.500
Mn 0.770 0.000 0.000
Mn 0.000 0.770 0.000
Mn 0.230 0.230 0.000
Si 0.000 0.000 0.500
Si 0.667 0.333 0.000
Si 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Be2CoSi.
The XRD pattern shows main peaks at: 28.9°(0.94), 33.5°(0.15), 48.2°(1.0), 57.2°(0.41), 70.5°(0.16), 77.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99625 | 3.78 3.78 3.78
60 60 60
Be 0.250 0.250 0.250
Be 0.000 0.000 0.000
Co 0.750 0.750 0.750
Si 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NdB2Ru2.
The XRD pattern shows main peaks at: 26.4°(0.17), 31.7°(1.0), 32.8°(0.15), 33.7°(1.0), 39.3°(0.31), 42.5°(0.49), 48.6°(0.14), 51.1°(0.26), 56.4°(0.13), 59.0°(0.27), 62.6°(0.09), 67.8°(0.14), 70.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-168004 | 5.62 5.62 5.97
108 108 109
Nd 0.000 0.000 0.000
Nd 0.250 0.750 0.500
B 0.683 0.317 0.000
B 0.317 0.683 -0.000
B 0.933 0.067 0.500
B 0.567 0.433 0.500
Ru 0.363 0.363 0.726
Ru 0.637 0.637 0.274
Ru 0.887 0.387 0.774
Ru 0.613 0.113 0.226 |
Below is a description of a material. | The chemical formula is: YBr3.
The XRD pattern shows main peaks at: 13.9°(0.17), 14.5°(0.06), 15.2°(0.12), 17.2°(0.07), 25.6°(0.13), 26.9°(0.32), 28.1°(0.1), 31.5°(1.0), 44.3°(0.33), 45.9°(0.35), 53.3°(0.08), 55.4°(0.18), 58.1°(0.06), 65.8°(0.09), 73.6°(0.11), 75.9°(0.14), 82.8°(0.09).
Generate atomic structure descrip... | JVASP-12164 | 7.07 7.07 6.78
79 100 60
Y 0.166 0.166 0.000
Y 0.834 0.834 0.000
Br 0.071 0.583 0.752
Br 0.417 0.929 0.752
Br 0.233 0.767 0.255
Br 0.767 0.233 0.745
Br 0.583 0.071 0.248
Br 0.929 0.417 0.248 |
Below is a description of a material. | The chemical formula is: HfSbRu.
The XRD pattern shows main peaks at: 24.4°(0.21), 28.3°(0.29), 40.4°(1.0), 47.8°(0.05), 50.0°(0.08), 58.5°(0.16), 66.2°(0.06), 73.5°(0.33), 87.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18865 | 4.46 4.46 4.46
60 60 60
Hf 0.000 0.000 0.000
Sb 0.500 0.500 0.500
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CaInGa.
The XRD pattern shows main peaks at: 22.8°(0.47), 26.3°(0.16), 37.6°(1.0), 44.4°(0.25), 54.2°(0.16), 59.6°(0.1), 61.3°(0.06), 67.9°(0.32), 72.6°(0.08), 80.3°(0.1), 84.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161002 | 4.78 4.78 4.78
60 60 60
Ca 0.250 0.250 0.250
In 0.750 0.750 0.750
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li3MnF7.
The XRD pattern shows main peaks at: 18.3°(1.0), 20.2°(0.2), 21.7°(0.67), 29.6°(0.07), 32.1°(0.07), 35.0°(0.14), 36.1°(0.21), 37.0°(0.14), 44.3°(0.39), 56.9°(0.08), 61.4°(0.14), 67.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117444 | 5.60 5.60 5.60
65 65 65
Li 0.621 0.100 0.621
Li 0.100 0.621 0.621
Li 0.621 0.621 0.100
Mn 0.003 0.003 0.003
F 0.784 0.211 0.784
F 0.211 0.784 0.784
F 0.784 0.784 0.211
F 0.744 0.744 0.744
F 0.232 0.790 0.232
F 0.232 0.232 0.790
F 0.790 0.232 0.232 |
Below is a description of a material. | The chemical formula is: Yb3Pd.
The XRD pattern shows main peaks at: 26.4°(0.1), 27.5°(0.11), 29.1°(0.3), 30.4°(0.68), 31.9°(1.0), 33.6°(0.39), 34.0°(0.43), 36.1°(0.21), 37.3°(0.21), 38.4°(0.31), 39.7°(0.11), 48.5°(0.22), 50.4°(0.15), 53.5°(0.13), 55.0°(0.23), 56.7°(0.21), 58.3°(0.15), 66.7°(0.09), 72.1°(0.09), 81.5°(0... | JVASP-117141 | 6.38 7.55 9.39
90 90 90
Yb 0.341 0.674 0.064
Yb 0.159 0.174 0.436
Yb 0.659 0.326 0.564
Yb 0.841 0.826 0.936
Yb 0.659 0.326 0.936
Yb 0.841 0.826 0.564
Yb 0.341 0.674 0.436
Yb 0.159 0.174 0.064
Yb 0.865 0.537 0.250
Yb 0.635 0.037 0.250
Yb 0.135 0.463 0.750
Yb 0.365 0.963 0.750
Pd 0.050 0.880 0.250
Pd 0.450 0.380 0.250
Pd... |
Below is a description of a material. | The chemical formula is: CeMg6Cu.
The XRD pattern shows main peaks at: 14.4°(0.19), 16.0°(0.92), 23.4°(0.43), 24.5°(0.39), 28.9°(0.2), 32.1°(0.63), 32.4°(0.41), 34.5°(0.65), 37.5°(1.0), 39.3°(0.21), 40.8°(0.17), 43.7°(0.12), 45.6°(0.12), 50.2°(0.24), 53.2°(0.15), 54.1°(0.11), 55.3°(0.15), 67.5°(0.2), 70.9°(0.15), 72.6°... | JVASP-92200 | 6.90 6.90 4.82
90 90 126
Ce 0.298 0.202 0.750
Mg 0.191 0.817 0.250
Mg 0.683 0.309 0.250
Mg 0.697 0.803 0.250
Mg 0.324 0.680 0.750
Mg 0.820 0.176 0.750
Mg 0.853 0.647 0.750
Cu 0.135 0.365 0.250 |
Below is a description of a material. | The chemical formula is: CaBeFe2.
The XRD pattern shows main peaks at: 25.1°(0.32), 29.1°(0.06), 41.6°(1.0), 49.2°(0.14), 60.2°(0.16), 66.3°(0.05), 75.8°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67611 | 4.35 4.35 4.35
120 120 89
Ca 0.750 0.250 0.500
Be 0.500 0.500 0.000
Fe 0.000 0.000 0.000
Fe 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Y2HgRu.
The XRD pattern shows main peaks at: 12.9°(1.0), 25.9°(0.11), 26.5°(0.28), 27.8°(0.47), 32.6°(0.06), 35.2°(0.98), 40.2°(0.28), 42.1°(0.37), 48.8°(0.11), 52.8°(0.13), 60.7°(0.06), 67.8°(0.06), 68.4°(0.11), 69.8°(0.14), 74.3°(0.07), 81.8°(0.07).
Generate atomic structure description with ... | JVASP-76788 | 15.38 8.90 8.90
29 17 17
Y 0.027 0.815 0.815
Y -0.027 0.185 0.185
Hg 0.500 -0.000 0.000
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiPmIn2.
The XRD pattern shows main peaks at: 21.0°(0.32), 24.2°(0.06), 34.5°(1.0), 40.8°(0.17), 49.7°(0.18), 61.9°(0.4), 72.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105196 | 5.19 5.19 5.19
60 60 60
Li 0.500 0.500 0.500
Pm 0.000 0.000 0.000
In 0.750 0.750 0.750
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CoTe4Rh2.
The XRD pattern shows main peaks at: 16.1°(0.11), 30.3°(1.0), 31.0°(0.47), 32.6°(0.06), 41.7°(0.3), 42.3°(0.37), 45.4°(0.76), 55.3°(0.1), 55.9°(0.18), 57.3°(0.13), 63.1°(0.09), 64.0°(0.07), 68.4°(0.07), 74.3°(0.08), 75.2°(0.08), 80.7°(0.06), 82.4°(0.05), 83.8°(0.09), 84.7°(0.07), 85.9... | JVASP-155237 | 6.71 6.71 6.91
119 119 34
Co -0.000 -0.000 -0.000
Te 0.373 0.373 0.031
Te 0.118 0.118 0.450
Te 0.882 0.882 0.550
Te 0.627 0.627 0.969
Rh 0.260 0.260 0.274
Rh 0.740 0.740 0.726 |
Below is a description of a material. | The chemical formula is: LiTmPd2.
The XRD pattern shows main peaks at: 23.5°(0.41), 38.9°(1.0), 46.0°(0.21), 56.2°(0.17), 61.7°(0.08), 70.4°(0.31), 75.4°(0.07), 83.5°(0.11), 88.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40450 | 4.63 4.63 4.63
59 59 60
Li 0.250 0.250 0.250
Tm 0.750 0.750 0.750
Pd 0.000 0.000 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SnH4C2Cl2.
The XRD pattern shows main peaks at: 17.0°(1.0), 20.0°(0.21), 21.3°(0.6), 26.4°(0.65), 33.5°(0.4), 35.0°(0.18), 40.0°(0.48), 40.6°(0.31), 41.8°(0.08), 43.4°(0.15), 44.4°(0.19), 46.4°(0.08), 55.9°(0.17), 59.4°(0.09).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-101971 | 6.71 6.95 6.95
73 61 61
Sn 0.226 0.750 0.250
Sn 0.774 0.250 0.750
H 0.719 0.650 0.552
H 0.920 0.850 0.948
H 0.080 0.150 0.052
H 0.281 0.350 0.448
H 0.079 0.552 0.650
H 0.718 0.052 0.150
H 0.282 0.947 0.850
H 0.921 0.448 0.350
C 0.888 0.497 0.503
C 0.112 0.503 0.497
C 0.888 0.003 -0.003
C 0.112 -0.003 0.003
Cl 0.697 0.0... |
Below is a description of a material. | The chemical formula is: Tb3Ni.
The XRD pattern shows main peaks at: 26.9°(0.12), 28.4°(0.09), 29.9°(0.12), 31.4°(1.0), 32.3°(0.41), 32.8°(0.48), 34.2°(0.35), 35.4°(0.36), 36.7°(0.16), 38.7°(0.16), 42.4°(0.13), 43.5°(0.09), 46.4°(0.08), 49.4°(0.18), 54.1°(0.15), 56.0°(0.14), 57.2°(0.13), 57.9°(0.23), 60.2°(0.14), 61.8°... | JVASP-54642 | 6.28 6.81 9.56
90 90 90
Tb 0.141 0.031 0.250
Tb 0.641 0.469 0.750
Tb 0.324 0.821 0.565
Tb 0.676 0.179 0.435
Tb 0.359 0.531 0.250
Tb 0.859 0.969 0.750
Tb 0.824 0.679 0.065
Tb 0.676 0.179 0.065
Tb 0.324 0.821 0.935
Tb 0.824 0.679 0.435
Tb 0.176 0.321 0.935
Tb 0.176 0.321 0.565
Ni 0.560 0.889 0.250
Ni 0.060 0.611 0.750
Ni... |
Below is a description of a material. | The chemical formula is: YBe2Ga2.
The XRD pattern shows main peaks at: 18.0°(0.18), 32.0°(0.78), 35.5°(1.0), 37.0°(0.22), 46.0°(0.34), 49.7°(0.06), 51.7°(0.3), 59.4°(0.42), 67.0°(0.12), 71.7°(0.21), 76.2°(0.13), 78.2°(0.09), 86.1°(0.09), 89.4°(0.06).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-158062 | 5.68 5.68 5.68
139 139 58
Y 0.000 0.000 0.000
Be 0.750 0.250 0.500
Be 0.250 0.750 0.500
Ga 0.374 0.374 -0.000
Ga 0.626 0.626 0.000 |
Below is a description of a material. | The chemical formula is: MoI2.
The XRD pattern shows main peaks at: 11.1°(0.43), 21.3°(1.0), 22.3°(0.31), 24.0°(0.13), 24.9°(0.1), 31.0°(0.29), 31.7°(0.78), 33.0°(0.09), 38.5°(0.91), 43.3°(0.16), 45.4°(0.16), 50.7°(0.24), 54.7°(0.29), 56.0°(0.09), 64.6°(0.13), 66.2°(0.08), 70.4°(0.14), 76.2°(0.12), 79.1°(0.1), 82.5°(0.... | JVASP-139494 | 4.00 4.18 7.96
90 90 90
Mo 0.467 0.000 0.000
I -0.033 0.000 0.754
I -0.033 0.000 0.246 |
Below is a description of a material. | The chemical formula is: LuSnAu.
The XRD pattern shows main peaks at: 23.3°(0.4), 26.9°(0.05), 38.4°(1.0), 45.4°(0.23), 55.5°(0.18), 69.5°(0.38), 82.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15536 | 4.68 4.68 4.68
60 59 59
Lu 0.500 0.500 0.500
Sn 0.000 0.000 0.000
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TiZnBi2O6.
The XRD pattern shows main peaks at: 18.3°(0.32), 23.5°(0.24), 30.0°(1.0), 33.5°(0.39), 37.1°(0.09), 38.4°(0.22), 44.4°(0.17), 48.1°(0.22), 50.8°(0.24), 51.9°(0.09), 54.2°(0.06), 57.7°(0.33), 62.3°(0.09), 67.5°(0.1), 70.4°(0.07), 78.4°(0.07), 80.3°(0.07), 83.2°(0.06).
Generate atomic... | JVASP-10852 | 3.78 3.78 9.70
90 90 90
Ti 0.500 0.500 0.212
Zn 0.500 0.500 0.736
Bi 0.000 0.000 0.527
Bi 0.000 0.000 -0.003
O 0.500 0.500 0.390
O 0.500 0.000 0.652
O 0.000 0.500 0.152
O 0.000 0.500 0.652
O 0.500 0.500 0.939
O 0.500 0.000 0.152 |
Below is a description of a material. | The chemical formula is: ZrScN2.
The XRD pattern shows main peaks at: 16.9°(0.24), 32.6°(0.14), 34.1°(0.9), 39.6°(1.0), 43.3°(0.07), 57.3°(0.59), 68.4°(0.37), 71.9°(0.19), 85.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191582 | 3.22 3.22 5.57
73 73 59
Sc 0.000 0.000 -0.000
Zr 0.500 0.500 0.500
N 0.750 0.750 0.751
N 0.250 0.250 0.249 |
Below is a description of a material. | The chemical formula is: CrFe3As2.
The XRD pattern shows main peaks at: 14.9°(0.07), 28.7°(0.06), 30.1°(0.09), 34.8°(0.25), 38.0°(0.56), 45.8°(0.21), 46.6°(1.0), 50.0°(0.51), 59.4°(0.05), 70.1°(0.22), 73.4°(0.15), 83.9°(0.09), 85.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-100015 | 3.65 3.65 5.95
90 90 90
Cr 0.500 0.500 0.000
Fe 0.000 0.000 0.000
Fe 0.500 0.000 0.312
Fe 0.000 0.500 0.688
As 0.500 0.000 0.718
As 0.000 0.500 0.282 |
Below is a description of a material. | The chemical formula is: Rb3BP2.
The XRD pattern shows main peaks at: 19.1°(0.13), 21.8°(0.19), 22.9°(0.71), 27.3°(0.57), 28.0°(1.0), 29.8°(0.55), 30.1°(0.98), 30.9°(0.37), 31.7°(0.47), 33.3°(0.58), 33.7°(0.61), 41.0°(0.15), 43.6°(0.14), 46.7°(0.22), 48.9°(0.19), 49.8°(0.17), 51.1°(0.3), 52.2°(0.14), 55.8°(0.18), 61.5°... | JVASP-10551 | 6.61 6.61 9.40
75 75 87
Rb 0.245 0.345 0.983
Rb 0.655 0.755 0.517
Rb 0.755 0.655 0.017
Rb 0.345 0.245 0.483
Rb 0.844 0.156 0.750
Rb 0.156 0.844 0.250
B 0.784 0.216 0.250
B 0.216 0.784 0.750
P 0.904 0.343 0.355
P 0.657 0.096 0.145
P 0.343 0.904 0.855
P 0.096 0.657 0.645 |
Below is a description of a material. | The chemical formula is: NbVO4.
The XRD pattern shows main peaks at: 18.8°(0.31), 26.5°(0.88), 26.9°(0.88), 29.6°(0.05), 35.2°(1.0), 38.1°(0.25), 40.1°(0.27), 43.1°(0.13), 52.6°(0.51), 53.1°(0.56), 54.5°(0.17), 55.4°(0.15), 61.3°(0.12), 61.8°(0.12), 62.4°(0.1), 67.0°(0.36), 68.1°(0.13), 81.5°(0.07), 86.6°(0.08), 87.3°(... | JVASP-93703 | 3.02 5.61 5.61
73 122 122
Nb 0.989 0.497 0.497
V 0.494 0.997 0.997
O 0.393 0.192 0.192
O 0.503 0.293 0.702
O 0.503 0.702 0.293
O 0.613 0.803 0.803 |
Below is a description of a material. | The chemical formula is: Tc3Ru.
The XRD pattern shows main peaks at: 37.8°(0.25), 41.4°(0.25), 43.3°(1.0), 57.3°(0.14), 68.3°(0.16), 76.8°(0.18), 83.1°(0.19), 84.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188503 | 2.75 4.36 4.76
90 90 90
Ru 0.000 0.000 0.997
Tc 0.000 0.500 0.334
Tc 0.500 0.000 0.502
Tc 0.500 0.500 0.834 |
Below is a description of a material. | The chemical formula is: LiLu2Ru.
The XRD pattern shows main peaks at: 22.8°(0.11), 26.4°(0.34), 37.7°(1.0), 44.5°(0.06), 46.6°(0.1), 54.4°(0.17), 61.4°(0.13), 68.1°(0.32), 80.5°(0.11), 86.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38791 | 4.77 4.77 4.77
60 60 60
Li 0.250 0.250 0.250
Lu 0.000 0.000 0.000
Lu 0.500 0.500 0.500
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MnAlF.
The XRD pattern shows main peaks at: 26.0°(0.34), 30.7°(0.16), 40.6°(1.0), 45.8°(0.69), 56.1°(0.14), 62.8°(0.22), 63.8°(0.07), 81.2°(0.22), 82.1°(0.2), 84.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178906 | 3.96 3.96 2.92
90 90 120
Mn 0.667 0.333 0.500
Al -0.000 -0.000 -0.000
F 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Lu2In.
The XRD pattern shows main peaks at: 33.8°(1.0), 34.2°(0.96), 44.3°(0.06), 48.9°(0.35), 56.3°(0.08), 61.0°(0.36), 67.6°(0.27), 72.1°(0.11), 82.1°(0.15), 88.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19639 | 5.24 5.24 6.54
90 90 120
Lu 0.000 0.000 0.500
Lu 0.000 0.000 0.000
Lu 0.333 0.667 0.750
Lu 0.667 0.333 0.250
In 0.667 0.333 0.750
In 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: MgPt.
The XRD pattern shows main peaks at: 21.3°(0.53), 34.4°(0.57), 40.8°(1.0), 43.5°(0.14), 56.5°(0.28), 61.5°(0.15), 65.9°(0.16), 72.4°(0.07), 76.5°(0.16), 77.9°(0.14), 78.3°(0.16), 88.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123956 | 3.01 3.01 4.17
90 90 120
Mg 0.333 0.667 0.250
Pt 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: HfBeCo2.
The XRD pattern shows main peaks at: 16.6°(0.45), 29.0°(0.5), 33.6°(0.61), 41.5°(0.61), 44.9°(1.0), 51.3°(0.05), 54.4°(0.17), 60.1°(0.26), 62.8°(0.06), 68.1°(0.16), 70.6°(0.21), 78.1°(0.38), 82.9°(0.05), 85.3°(0.11).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-185969 | 3.08 3.08 5.34
90 90 90
Hf 0.500 0.500 0.617
Be -0.000 -0.000 0.947
Co 0.000 0.000 0.368
Co 0.500 0.500 0.078 |
Below is a description of a material. | The chemical formula is: VN.
The XRD pattern shows main peaks at: 34.9°(1.0), 40.5°(0.25), 58.6°(0.41), 70.1°(0.28), 73.7°(0.05), 87.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78269 | 3.15 3.15 3.15
60 60 60
V 0.000 0.000 0.000
N 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaZnCO3F2.
The XRD pattern shows main peaks at: 20.9°(0.16), 22.8°(0.12), 27.8°(1.0), 36.7°(0.66), 41.2°(0.14), 42.5°(0.08), 43.7°(0.09), 46.7°(0.24), 52.8°(0.3), 60.8°(0.19), 66.1°(0.11), 78.0°(0.15), 84.7°(0.08), 89.4°(0.08).
Generate atomic structure description with lattice lengths, angles,... | JVASP-10775 | 4.90 4.90 9.83
90 90 120
Ba 0.000 0.000 0.500
Ba 0.000 0.000 0.000
Zn 0.333 0.667 0.750
Zn 0.667 0.333 0.250
C 0.667 0.333 0.750
C 0.333 0.667 0.250
O 0.275 0.897 0.250
O 0.378 0.275 0.750
O 0.622 0.725 0.250
O 0.725 0.103 0.750
O 0.103 0.378 0.250
O 0.897 0.622 0.750
F 0.667 0.333 0.457
F 0.333 0.667 0.957
F 0.667 0.3... |
Below is a description of a material. | The chemical formula is: HfScBe2.
The XRD pattern shows main peaks at: 14.0°(1.0), 28.2°(0.5), 28.6°(1.0), 32.0°(0.58), 40.6°(0.95), 42.9°(0.07), 43.4°(0.25), 50.4°(0.4), 52.4°(0.16), 58.4°(0.08), 59.2°(0.16), 60.8°(0.1), 61.2°(0.1), 66.3°(0.18), 67.0°(0.22), 68.9°(0.14), 73.7°(0.16), 74.3°(0.32), 83.0°(0.09), 87.9°(0.... | JVASP-70226 | 3.12 3.12 6.32
90 90 90
Hf 0.500 0.500 0.000
Sc 0.500 0.500 0.500
Be 0.000 0.000 0.753
Be 0.000 0.000 0.247 |
Below is a description of a material. | The chemical formula is: Zr3Co.
The XRD pattern shows main peaks at: 21.6°(0.09), 29.1°(0.13), 31.3°(0.79), 32.6°(0.3), 34.8°(1.0), 36.7°(0.19), 41.4°(0.27), 41.8°(0.97), 44.4°(0.21), 52.2°(0.11), 53.7°(0.07), 55.6°(0.22), 60.4°(0.11), 61.1°(0.18), 63.0°(0.13), 65.2°(0.17), 65.9°(0.07), 72.0°(0.17), 73.8°(0.09), 87.0°(... | JVASP-91649 | 3.31 8.79 8.79
139 90 90
Zr 0.750 0.158 0.326
Zr 0.750 0.228 0.772
Zr 0.750 0.674 0.842
Zr 0.250 0.842 0.674
Zr 0.250 0.772 0.228
Zr 0.250 0.326 0.158
Co 0.750 0.654 0.346
Co 0.250 0.346 0.654 |
Below is a description of a material. | The chemical formula is: LiAl5.
The XRD pattern shows main peaks at: 7.2°(0.41), 14.5°(0.09), 38.4°(1.0), 44.7°(0.32), 65.1°(0.1), 78.2°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194473 | 2.87 2.87 12.24
90 90 90
Al -0.000 -0.000 0.829
Al 0.000 0.000 0.171
Al 0.500 0.500 0.665
Al 0.500 0.500 0.335
Al -0.000 -0.000 0.500
Li 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: Er2PdRh.
The XRD pattern shows main peaks at: 26.1°(0.05), 37.2°(1.0), 53.6°(0.18), 67.0°(0.33), 79.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37820 | 4.84 4.84 4.84
60 60 60
Er 0.000 0.000 0.000
Er 0.500 0.500 0.500
Pd 0.250 0.250 0.250
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ir2S3.
The XRD pattern shows main peaks at: 22.9°(0.06), 28.7°(0.24), 29.3°(1.0), 41.5°(0.24), 42.2°(0.1), 47.5°(0.08), 51.2°(0.19), 52.0°(0.3), 60.6°(0.09), 68.6°(0.07), 84.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-148158 | 6.09 6.22 8.57
90 90 90
Ir 0.749 0.530 0.108
Ir 0.751 0.030 0.392
Ir 0.751 0.470 0.608
Ir 0.749 0.970 0.892
Ir 0.251 0.470 0.892
Ir 0.249 0.970 0.608
Ir 0.249 0.530 0.392
Ir 0.251 0.030 0.108
S 0.455 0.250 0.500
S 0.045 0.750 0.000
S 0.391 0.391 0.150
S 0.109 0.891 0.350
S 0.109 0.609 0.650
S 0.891 0.391 0.350
S 0.609 ... |
Below is a description of a material. | The chemical formula is: LiAu2.
The XRD pattern shows main peaks at: 21.2°(1.0), 32.4°(0.36), 32.9°(0.36), 39.0°(0.41), 39.5°(0.43), 43.2°(0.17), 46.9°(0.24), 52.0°(0.4), 55.0°(0.16), 55.4°(0.16), 65.6°(0.19), 72.0°(0.07), 73.2°(0.06), 76.7°(0.06), 77.5°(0.06), 78.3°(0.05), 81.4°(0.11), 82.3°(0.11), 83.9°(0.05), 85.8°(... | JVASP-115177 | 4.19 2.72 5.53
90 90 90
Li 0.467 0.000 0.000
Au -0.033 0.000 0.744
Au -0.033 0.000 0.256 |
Below is a description of a material. | The chemical formula is: Ca3As.
The XRD pattern shows main peaks at: 18.5°(0.09), 26.3°(0.07), 32.3°(1.0), 37.5°(0.51), 54.1°(0.33), 64.4°(0.36), 67.7°(0.1), 89.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129827 | 4.80 4.80 4.80
90 90 90
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Ca 0.500 0.500 0.000
As 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HoSi2Ni.
The XRD pattern shows main peaks at: 21.5°(0.32), 23.0°(0.22), 24.9°(0.31), 31.3°(0.28), 32.3°(0.74), 35.3°(0.7), 35.9°(1.0), 39.9°(0.32), 42.2°(0.09), 45.7°(0.49), 49.8°(0.22), 52.6°(0.08), 55.2°(0.2), 56.3°(0.1), 59.1°(0.3), 62.2°(0.16), 66.5°(0.17), 69.8°(0.15), 74.4°(0.16), 78.0°(0... | JVASP-86493 | 3.97 3.98 8.49
103 90 90
Ho 0.250 0.895 0.789
Ho 0.750 0.105 0.211
Si 0.250 0.250 0.500
Si 0.750 0.750 0.500
Si 0.750 0.460 0.920
Si 0.250 0.540 0.080
Ni 0.750 0.323 0.646
Ni 0.250 0.677 0.354 |
Below is a description of a material. | The chemical formula is: La4CoO8.
The XRD pattern shows main peaks at: 24.8°(0.68), 28.0°(0.3), 31.8°(1.0), 33.8°(0.59), 42.9°(0.29), 44.4°(0.49), 48.6°(0.42), 55.2°(0.09), 56.1°(0.2), 57.0°(0.19), 57.8°(0.08), 59.2°(0.21), 66.8°(0.1), 68.6°(0.06), 71.0°(0.06), 77.3°(0.1), 78.8°(0.12), 80.1°(0.08), 81.3°(0.07), 87.8°(0... | JVASP-140560 | 6.91 6.91 5.31
90 90 135
La 0.634 0.366 0.500
La 0.866 0.134 0.000
La 0.134 0.866 0.000
La 0.366 0.634 0.500
Co 0.000 0.000 0.500
O 0.249 0.249 0.741
O 0.751 0.751 0.741
O 0.839 0.161 0.500
O 0.161 0.839 0.500
O 0.751 0.751 0.259
O 0.313 0.687 0.000
O 0.687 0.313 0.000
O 0.249 0.249 0.259 |
Below is a description of a material. | The chemical formula is: CaSn2O4.
The XRD pattern shows main peaks at: 16.2°(0.28), 18.1°(0.17), 28.2°(0.23), 29.4°(1.0), 32.7°(0.38), 36.6°(0.29), 37.6°(0.39), 40.3°(0.28), 43.7°(0.06), 44.5°(0.19), 50.7°(0.2), 52.8°(0.09), 55.5°(0.11), 56.3°(0.44), 64.1°(0.19), 65.9°(0.07), 83.1°(0.11).
Generate atomic structure desc... | JVASP-9924 | 3.31 5.73 10.94
90 90 106
Ca 0.387 0.774 0.750
Ca 0.613 0.226 0.250
Sn 0.869 0.738 0.074
Sn 0.131 0.262 0.926
Sn 0.869 0.738 0.426
Sn 0.131 0.262 0.574
O 0.228 0.455 0.387
O 0.772 0.545 0.613
O 0.772 0.545 0.887
O 0.228 0.455 0.113
O 0.961 0.922 0.250
O 0.039 0.078 0.750
O 0.500 0.000 0.000
O 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: LiGeBO4.
The XRD pattern shows main peaks at: 18.1°(1.0), 24.9°(0.51), 32.4°(0.19), 33.6°(0.16), 36.0°(0.31), 37.3°(0.24), 38.4°(0.31), 49.6°(0.08), 50.5°(0.14), 52.3°(0.14), 53.4°(0.15), 55.0°(0.09), 61.3°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-34221 | 3.84 3.84 5.64
110 110 87
Li 0.006 0.006 0.013
Ge 0.272 0.272 0.545
B 0.747 0.747 0.494
O 0.642 0.642 0.701
O 0.891 0.434 0.325
O 0.059 0.059 0.701
O 0.434 0.891 0.325 |
Below is a description of a material. | The chemical formula is: KZrCuS3.
The XRD pattern shows main peaks at: 12.7°(1.0), 22.1°(0.07), 25.5°(0.11), 30.6°(0.34), 31.9°(0.35), 35.7°(0.42), 36.6°(0.25), 38.9°(0.12), 41.4°(0.06), 43.0°(0.09), 44.4°(0.26), 45.2°(0.1), 48.4°(0.14), 50.3°(0.06), 52.8°(0.05), 56.4°(0.09), 59.6°(0.08), 62.2°(0.09), 63.8°(0.05), 68.4... | JVASP-96183 | 3.76 7.22 9.82
90 90 105
K 0.255 0.511 0.250
K 0.745 0.489 0.750
Zr 0.000 0.000 0.000
Zr 0.000 0.000 0.500
Cu 0.536 0.072 0.250
Cu 0.464 0.928 0.750
S 0.935 0.871 0.250
S 0.065 0.129 0.750
S 0.376 0.752 0.552
S 0.376 0.752 0.948
S 0.624 0.248 0.052
S 0.624 0.248 0.448 |
Below is a description of a material. | The chemical formula is: TiFeH2.
The XRD pattern shows main peaks at: 37.8°(0.13), 39.1°(0.89), 41.4°(1.0), 44.0°(0.72), 46.4°(0.17), 52.2°(0.17), 57.6°(0.07), 60.5°(0.07), 67.3°(0.11), 70.0°(0.15), 70.6°(0.22), 76.0°(0.12), 77.9°(0.07), 80.7°(0.17), 83.8°(0.06), 88.4°(0.07).
Generate atomic structure description with ... | JVASP-85695 | 4.65 4.65 2.78
90 90 97
Ti 0.718 0.782 0.500
Ti 0.282 0.218 0.500
Fe 0.794 0.294 0.000
Fe 0.206 0.706 0.000
H 0.000 0.000 0.000
H 0.500 -0.000 0.000
H 0.500 0.500 0.000
H 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sn4Ir.
The XRD pattern shows main peaks at: 15.2°(0.49), 21.0°(0.39), 30.3°(0.8), 30.6°(0.25), 32.2°(0.62), 34.8°(1.0), 39.0°(0.35), 39.8°(0.31), 41.9°(0.97), 43.6°(0.3), 45.4°(0.84), 50.4°(0.21), 57.2°(0.26), 61.6°(0.26), 63.8°(0.17), 64.6°(0.17), 66.4°(0.39), 73.5°(0.23), 74.8°(0.25), 89.5°(0... | JVASP-151377 | 6.66 6.66 6.40
90 90 122
Sn 0.547 0.800 0.827
Sn 0.200 0.453 0.173
Sn 0.700 0.953 0.327
Sn 0.047 0.300 0.673
Sn 0.953 0.700 0.673
Sn 0.300 0.047 0.327
Sn 0.800 0.547 0.173
Sn 0.453 0.200 0.827
Ir 0.000 0.000 0.000
Ir 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: PmPPtO.
The XRD pattern shows main peaks at: 11.3°(0.41), 22.7°(0.27), 24.1°(0.24), 31.3°(0.51), 32.3°(1.0), 34.4°(0.24), 38.1°(0.6), 43.2°(0.52), 44.8°(0.06), 49.3°(0.13), 50.1°(0.06), 54.3°(0.21), 56.4°(0.62), 62.7°(0.17), 67.6°(0.05), 72.3°(0.2), 73.5°(0.11), 75.8°(0.21), 87.6°(0.06), 89.3°(... | JVASP-159766 | 4.19 4.19 7.82
90 90 90
Pm 0.000 0.000 0.138
Pm 0.500 0.500 0.862
P 0.500 0.500 0.344
P 0.000 0.000 0.656
Pt 0.500 0.000 0.500
Pt 0.000 0.500 0.500
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: LiIn2Ru.
The XRD pattern shows main peaks at: 14.1°(0.31), 26.7°(0.21), 28.5°(0.09), 30.3°(0.14), 38.1°(0.59), 39.5°(1.0), 40.9°(0.09), 48.3°(0.08), 51.6°(0.06), 55.0°(0.2), 59.0°(0.08), 69.8°(0.39), 72.4°(0.16), 81.6°(0.06), 84.9°(0.11).
Generate atomic structure description with lattice lengt... | JVASP-190659 | 3.34 3.34 6.26
90 90 90
Ru 0.500 0.500 0.750
Li 0.500 0.500 0.250
In 0.000 0.000 0.995
In 0.000 0.000 0.505 |
Below is a description of a material. | The chemical formula is: SrNbO2.
The XRD pattern shows main peaks at: 30.5°(0.49), 33.9°(1.0), 43.7°(0.35), 53.5°(0.1), 56.4°(0.48), 62.8°(0.13), 63.5°(0.11), 71.4°(0.15), 72.0°(0.09), 74.0°(0.1), 87.6°(0.09), 88.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-135616 | 4.15 4.15 3.43
90 90 90
Sr 0.500 0.500 0.500
Nb 0.000 0.000 0.000
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: YSi2.
The XRD pattern shows main peaks at: 24.9°(0.3), 33.8°(1.0), 43.9°(0.38), 45.7°(0.1), 52.8°(0.08), 56.5°(0.23), 65.3°(0.21), 74.2°(0.2), 76.9°(0.09), 80.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14961 | 4.12 4.12 3.97
90 90 120
Y 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: K2TaCl6.
The XRD pattern shows main peaks at: 15.6°(1.0), 18.1°(0.43), 25.6°(0.45), 30.2°(0.56), 36.6°(0.62), 48.1°(0.06), 52.7°(0.4), 65.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18842 | 6.95 6.95 6.95
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Ta 0.000 0.000 0.000
Cl 0.246 0.754 0.754
Cl 0.754 0.246 0.754
Cl 0.754 0.754 0.246
Cl 0.754 0.246 0.246
Cl 0.246 0.246 0.754
Cl 0.246 0.754 0.246 |
Below is a description of a material. | The chemical formula is: VZn2N2.
The XRD pattern shows main peaks at: 31.2°(0.57), 33.6°(0.1), 34.8°(0.17), 35.9°(0.76), 36.9°(0.12), 37.6°(0.75), 38.0°(1.0), 48.9°(0.44), 52.5°(0.11), 53.2°(0.41), 53.9°(0.1), 54.4°(0.12), 56.0°(0.08), 62.8°(0.08), 65.3°(0.23), 67.9°(0.09), 68.4°(0.27), 75.8°(0.09), 76.5°(0.09), 81.3°(... | JVASP-11549 | 4.73 5.89 5.70
61 65 66
V 0.350 0.172 0.128
V 0.650 0.828 0.872
Zn 0.709 0.241 0.341
Zn 0.291 0.759 0.659
Zn 0.055 0.690 0.200
Zn 0.945 0.310 0.800
N 0.155 0.266 0.423
N 0.845 0.734 0.577
N 0.529 0.195 0.748
N 0.471 0.805 0.252 |
Below is a description of a material. | The chemical formula is: UAl3.
The XRD pattern shows main peaks at: 20.8°(1.0), 29.5°(0.89), 36.4°(0.84), 42.3°(0.38), 47.5°(0.51), 52.4°(0.4), 61.3°(0.29), 65.5°(0.23), 69.5°(0.18), 73.4°(0.35), 77.3°(0.09), 81.0°(0.11), 84.8°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-19946 | 4.28 4.28 4.28
90 90 90
U 0.000 0.000 0.000
Al 0.000 0.500 0.500
Al 0.500 0.500 0.000
Al 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ZnFe3C.
The XRD pattern shows main peaks at: 41.5°(1.0), 48.3°(0.53), 70.6°(0.3), 85.4°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15949 | 3.77 3.77 3.77
90 90 90
Zn 0.000 0.000 0.000
Fe 0.500 0.000 0.500
Fe 0.000 0.500 0.500
Fe 0.500 0.500 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SmDy2S4.
The XRD pattern shows main peaks at: 25.7°(1.0), 26.5°(0.84), 29.4°(0.29), 33.2°(0.86), 35.0°(0.42), 40.0°(0.51), 48.0°(0.18), 50.0°(0.35), 51.3°(0.34), 54.6°(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52167 | 7.29 7.29 7.29
107 112 107
Sm 0.125 0.750 0.875
Sm 0.375 0.250 0.625
Dy 0.250 0.663 0.413
Dy 0.750 0.837 0.087
Dy 0.587 0.337 0.250
Dy 0.913 0.163 0.750
S 0.993 0.864 0.500
S -0.000 0.364 0.493
S 0.129 0.136 0.136
S 0.371 0.507 0.007
S 0.636 0.636 0.629
S 0.507 0.007 0.871
S 0.500 0.993 0.364
S 0.864 0.493 0.000 |
Below is a description of a material. | The chemical formula is: TiRh7.
The XRD pattern shows main peaks at: 40.7°(1.0), 47.4°(0.51), 69.3°(0.31), 83.6°(0.38), 88.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189575 | 5.43 5.43 5.43
60 60 60
Rh 0.500 0.500 0.000
Rh 0.000 -0.000 0.500
Rh 0.500 0.000 0.500
Rh -0.000 0.500 0.000
Rh 0.500 0.000 -0.000
Rh -0.000 0.500 0.500
Rh 0.500 0.500 0.500
Ti -0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KRb2CO3F.
The XRD pattern shows main peaks at: 14.4°(0.14), 16.0°(0.13), 17.2°(0.24), 23.1°(0.24), 27.8°(0.4), 28.4°(0.54), 28.7°(1.0), 29.1°(0.49), 32.4°(0.96), 33.8°(0.45), 34.9°(0.88), 36.2°(0.57), 36.8°(0.16), 39.6°(0.17), 45.5°(0.21), 49.2°(0.15), 49.9°(0.29), 50.8°(0.15), 51.6°(0.25), 52.... | JVASP-166416 | 6.99 7.15 7.15
64 66 66
K 0.828 0.672 0.248
K 0.672 0.252 0.828
Rb 0.250 0.819 0.681
Rb 0.318 0.749 0.185
Rb 0.750 0.182 0.318
Rb 0.182 0.315 0.751
C 0.250 0.255 0.245
C 0.750 0.748 0.752
O 0.416 0.083 0.242
O 0.084 0.258 0.417
O 0.250 0.427 0.073
O 0.910 0.742 0.575
O 0.750 0.577 0.923
O 0.590 0.925 0.758
F 0.516 0.50... |
Below is a description of a material. | The chemical formula is: CaCo2S4.
The XRD pattern shows main peaks at: 15.2°(0.94), 24.9°(0.35), 29.3°(1.0), 35.5°(0.85), 46.6°(0.85), 51.1°(0.9), 63.7°(0.06), 75.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11047 | 7.16 7.16 7.16
60 60 60
Ca 0.875 0.875 0.875
Ca 0.125 0.125 0.125
Co 0.500 0.500 0.500
Co 0.500 0.500 0.000
Co -0.000 0.500 0.500
Co 0.500 0.000 0.500
S 0.727 0.727 0.727
S 0.273 0.273 0.681
S 0.273 0.681 0.273
S 0.681 0.273 0.273
S 0.727 0.319 0.727
S 0.319 0.727 0.727
S 0.273 0.273 0.273
S 0.727 0.727 0.319 |
Below is a description of a material. | The chemical formula is: Na.
The XRD pattern shows main peaks at: 26.9°(0.36), 30.2°(1.0), 33.1°(0.82), 47.5°(0.09), 49.6°(0.25), 51.6°(0.43), 55.5°(0.17), 62.7°(0.11), 64.4°(0.18), 66.2°(0.08), 77.6°(0.16), 79.2°(0.1), 82.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-107202 | 6.63 6.63 6.63
90 90 90
Na 0.000 0.000 0.000
Na 0.500 0.250 0.000
Na 0.500 0.750 0.000
Na 0.000 0.500 0.250
Na 0.250 0.000 0.500
Na 0.750 0.000 0.500
Na 0.500 0.500 0.500
Na 0.000 0.500 0.750 |
Below is a description of a material. | The chemical formula is: BeCrCu2.
The XRD pattern shows main peaks at: 12.6°(0.31), 25.4°(0.05), 36.2°(0.06), 38.5°(0.44), 44.7°(1.0), 52.1°(0.43), 66.6°(0.11), 76.8°(0.23), 78.2°(0.1), 89.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67943 | 2.48 2.48 7.03
90 90 90
Be 0.000 0.000 0.494
Cr 0.500 0.500 0.727
Cu 0.000 0.000 0.003
Cu 0.500 0.500 0.277 |
Below is a description of a material. | The chemical formula is: HfFeCl.
The XRD pattern shows main peaks at: 25.4°(0.49), 38.6°(1.0), 44.7°(0.51), 52.1°(0.08), 54.0°(0.06), 59.3°(0.06), 60.5°(0.27), 65.6°(0.08), 71.0°(0.07), 77.2°(0.18), 78.3°(0.27), 82.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179857 | 4.06 4.06 3.11
90 90 120
Hf -0.000 0.000 0.000
Fe 0.667 0.333 0.500
Cl 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Fe6O11F.
The XRD pattern shows main peaks at: 28.9°(0.96), 29.2°(1.0), 37.6°(0.97), 41.5°(0.19), 43.3°(0.15), 57.1°(0.41), 57.5°(0.56), 59.8°(0.16), 60.6°(0.16), 65.3°(0.15), 67.9°(0.09), 68.5°(0.1), 73.2°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-121725 | 5.21 5.21 6.81
71 71 71
Fe 0.334 0.334 0.166
Fe 0.662 0.662 0.332
Fe 0.344 0.344 0.668
Fe 0.668 0.668 0.837
Fe 0.992 0.992 0.487
Fe -0.001 -0.001 0.012
O 0.698 0.304 0.000
O 0.357 0.972 0.334
O 0.031 0.639 0.665
O 0.895 0.895 0.295
O 0.568 0.568 0.630
O 0.767 0.767 0.039
O 0.434 0.434 0.370
O 0.304 0.698 0.000
O 0.639 ... |
Below is a description of a material. | The chemical formula is: NaBeO.
The XRD pattern shows main peaks at: 15.9°(1.0), 24.8°(0.1), 25.5°(0.14), 29.0°(0.58), 32.0°(0.06), 33.2°(0.51), 34.8°(0.17), 39.0°(0.08), 44.7°(0.15), 45.9°(0.13), 46.4°(0.08), 48.9°(0.11), 55.7°(0.07), 57.8°(0.11), 59.7°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-138171 | 5.82 3.73 3.08
90 90 73
Na -0.104 -0.155 0.000
Be 0.334 0.150 0.000
O 0.086 0.263 0.000 |
Below is a description of a material. | The chemical formula is: Li2CO3.
The XRD pattern shows main peaks at: 21.3°(0.71), 23.4°(0.13), 29.6°(0.23), 30.9°(0.74), 32.3°(1.0), 34.5°(0.28), 36.0°(0.18), 36.9°(0.41), 39.6°(0.16), 43.4°(0.06), 48.9°(0.17), 50.8°(0.06), 59.0°(0.08), 60.8°(0.16), 61.5°(0.06), 65.3°(0.08).
Generate atomic structure description with ... | JVASP-20839 | 4.88 4.88 6.11
68 68 61
Li 0.640 0.751 0.167
Li 0.249 0.360 0.333
Li 0.360 0.249 0.833
Li 0.751 0.640 0.667
C 0.069 0.931 0.750
C 0.931 0.069 0.250
O 0.326 0.674 0.750
O 0.674 0.326 0.250
O 0.085 0.209 0.689
O 0.791 0.915 0.811
O 0.915 0.791 0.311
O 0.209 0.085 0.189 |
Below is a description of a material. | The chemical formula is: Li3Fe2Ni2O8.
The XRD pattern shows main peaks at: 18.8°(1.0), 19.1°(0.73), 35.9°(0.15), 36.9°(0.22), 37.4°(0.19), 38.1°(0.17), 38.7°(0.08), 43.4°(0.43), 45.3°(0.74), 64.4°(0.21), 64.7°(0.22), 67.0°(0.1), 81.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinate... | JVASP-45864 | 5.59 5.73 5.77
119 118 89
Li 0.000 0.500 0.500
Li 0.500 0.500 -0.000
Li 0.000 0.000 0.500
Fe 0.500 -0.000 -0.000
Fe 0.000 0.000 0.000
Ni 0.500 0.500 0.500
Ni 0.500 0.000 0.500
O 0.709 0.226 0.452
O 0.256 0.779 0.007
O 0.244 0.231 0.463
O 0.744 0.772 0.993
O 0.256 0.228 0.007
O 0.756 0.769 0.537
O 0.744 0.221 -0.007
O 0... |
Below is a description of a material. | The chemical formula is: SiMoPt.
The XRD pattern shows main peaks at: 24.2°(0.57), 31.3°(0.07), 39.9°(1.0), 42.5°(0.61), 49.5°(0.08), 53.7°(0.1), 59.8°(0.29), 65.2°(0.06), 67.3°(0.07), 70.7°(0.06), 76.1°(0.31), 77.9°(0.11), 81.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-186876 | 4.25 4.25 2.86
90 90 119
Si 0.667 0.333 0.500
Mo -0.000 -0.000 0.000
Pt 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Be2GaSi.
The XRD pattern shows main peaks at: 12.5°(0.75), 25.1°(0.73), 34.3°(0.62), 36.6°(0.29), 38.1°(0.07), 43.0°(1.0), 49.2°(0.35), 51.0°(0.1), 51.6°(0.14), 52.1°(0.08), 56.1°(0.29), 63.4°(0.21), 72.2°(0.12), 74.1°(0.19), 77.8°(0.12), 82.4°(0.1), 87.8°(0.27).
Generate atomic structure descr... | JVASP-72009 | 2.62 2.62 7.09
90 90 90
Be 0.000 0.000 0.740
Be 0.000 0.000 0.260
Ga 0.500 0.500 0.000
Si 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li2MnF6.
The XRD pattern shows main peaks at: 20.6°(1.0), 29.1°(0.42), 29.5°(0.13), 46.8°(0.37), 47.5°(0.19), 56.2°(0.06), 60.2°(0.08), 64.3°(0.08), 64.9°(0.12), 72.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-142617 | 6.15 6.15 6.05
90 90 90
Li 0.500 0.000 0.750
Li 0.500 0.000 0.250
Li 0.000 0.500 0.750
Li 0.000 0.500 0.250
Mn 0.500 0.500 0.500
Mn 0.000 0.000 0.000
F 0.000 0.000 0.295
F 0.000 0.000 0.705
F -0.000 0.700 0.000
F 0.200 0.500 0.500
F 0.800 0.500 0.500
F 0.500 0.500 0.205
F 0.500 0.500 0.795
F 0.300 -0.000 0.000
F 0.500 ... |
Below is a description of a material. | The chemical formula is: BaCa2Ac.
The XRD pattern shows main peaks at: 17.1°(0.09), 19.7°(0.44), 28.0°(1.0), 33.0°(0.06), 34.5°(0.15), 40.1°(0.21), 45.1°(0.21), 49.6°(0.44), 58.0°(0.14), 61.9°(0.11), 65.6°(0.19), 69.3°(0.06), 76.3°(0.05), 79.7°(0.21).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-161347 | 6.36 6.36 6.36
60 60 60
Ba 0.750 0.750 0.750
Ca 0.500 0.500 0.500
Ca 0.000 0.000 0.000
Ac 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Nb5Ge3.
The XRD pattern shows main peaks at: 34.6°(0.24), 35.0°(0.1), 36.0°(0.47), 37.2°(0.11), 38.9°(0.49), 39.3°(0.6), 40.3°(1.0), 42.9°(0.47), 50.1°(0.06), 51.1°(0.13), 56.8°(0.07), 64.3°(0.07), 65.8°(0.25), 73.0°(0.09), 76.7°(0.09), 84.4°(0.06), 86.2°(0.13).
Generate atomic structure descri... | JVASP-22794 | 5.19 7.69 7.69
83 70 70
Nb 0.277 0.147 0.299
Nb 0.723 0.853 0.701
Nb 0.424 0.299 0.853
Nb 0.576 0.701 0.147
Nb 0.924 0.853 0.299
Nb 0.223 0.701 0.853
Nb 0.777 0.299 0.147
Nb 0.076 0.147 0.701
Nb 0.750 0.500 0.500
Nb 0.250 0.500 0.500
Ge 0.834 0.500 0.831
Ge 0.666 0.169 0.500
Ge 0.334 0.831 0.500
Ge 0.166 0.500 0.169
Ge... |
Below is a description of a material. | The chemical formula is: Ba2LaNbO6.
The XRD pattern shows main peaks at: 29.1°(1.0), 41.3°(0.37), 50.8°(0.15), 51.6°(0.38), 59.8°(0.11), 60.4°(0.16), 67.6°(0.08), 68.1°(0.17), 76.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88680 | 6.13 6.13 6.19
90 119 119
Ba 0.007 0.752 0.759
Ba 0.993 0.248 0.241
La 0.500 -0.000 0.500
Nb 0.500 0.500 0.000
O 0.427 0.272 0.699
O 0.573 0.728 0.301
O 0.040 0.307 0.813
O 0.494 0.227 0.187
O 0.960 0.693 0.187
O 0.506 0.773 0.813 |
Below is a description of a material. | The chemical formula is: BaYMn2O6.
The XRD pattern shows main peaks at: 23.1°(0.11), 32.6°(1.0), 40.4°(0.17), 46.2°(0.25), 47.1°(0.33), 57.6°(0.14), 58.1°(0.25), 58.6°(0.3), 67.7°(0.06), 68.2°(0.13), 68.9°(0.11), 76.9°(0.06), 78.5°(0.06), 86.6°(0.06), 87.3°(0.05).
Generate atomic structure description with lattice leng... | JVASP-154997 | 5.50 7.73 5.50
89 88 89
Ba 0.512 0.497 0.005
Ba 0.008 0.507 0.501
Y 0.526 0.996 0.019
Y 0.994 0.008 0.487
Mn 0.012 0.761 0.003
Mn 0.510 0.761 0.505
Mn 0.010 0.243 0.001
Mn 0.508 0.243 0.503
O 0.956 0.002 0.057
O 0.563 0.002 0.450
O 0.787 0.258 0.280
O 0.283 0.216 0.226
O 0.232 0.196 0.725
O 0.027 0.502 0.986
O 0.493 0.... |
Below is a description of a material. | The chemical formula is: CaPrZn2.
The XRD pattern shows main peaks at: 20.9°(0.2), 34.5°(1.0), 40.7°(0.12), 49.6°(0.17), 54.5°(0.05), 61.9°(0.38), 72.8°(0.1), 83.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39930 | 5.19 5.19 5.19
59 59 59
Ca 0.250 0.250 0.250
Pr 0.750 0.750 0.750
Zn 1.000 1.000 1.000
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Al2Ag2Sn.
The XRD pattern shows main peaks at: 14.2°(0.28), 23.2°(0.1), 30.9°(1.0), 31.4°(0.67), 34.6°(0.59), 42.6°(0.82), 44.9°(0.49), 47.4°(0.06), 55.5°(0.38), 59.3°(0.08), 63.6°(0.44), 65.4°(0.16), 68.6°(0.11), 74.3°(0.12), 76.2°(0.11), 77.4°(0.14), 81.3°(0.12).
Generate atomic structure des... | JVASP-155725 | 6.86 6.86 6.86
145 145 49
Al 0.750 0.250 0.500
Al 0.250 0.750 0.500
Ag 0.388 0.388 0.000
Ag 0.612 0.612 -0.000
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ThI2.
The XRD pattern shows main peaks at: 11.0°(1.0), 26.1°(0.71), 29.5°(0.74), 45.8°(0.76), 47.2°(0.16), 53.5°(0.09), 55.4°(0.13), 73.0°(0.07), 74.7°(0.09), 84.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12085 | 3.96 3.96 32.19
90 90 120
Th 0.667 0.333 0.750
Th 0.333 0.667 0.250
Th 0.000 0.000 0.500
Th 0.000 0.000 0.000
I 0.333 0.667 0.429
I 0.667 0.333 0.929
I 0.667 0.333 0.571
I 0.333 0.667 0.071
I 0.000 0.000 0.179
I 0.000 0.000 0.679
I 0.000 0.000 0.821
I 0.000 0.000 0.321 |
Below is a description of a material. | The chemical formula is: Zr2SO2.
The XRD pattern shows main peaks at: 28.2°(0.19), 29.1°(0.22), 31.8°(1.0), 41.0°(0.34), 49.9°(0.35), 53.3°(0.28), 58.8°(0.16), 60.4°(0.16), 66.5°(0.08), 68.9°(0.07), 76.1°(0.09), 82.1°(0.18), 84.7°(0.07), 87.6°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-114389 | 3.65 3.65 6.14
90 90 120
Zr 0.667 0.333 0.270
Zr 0.333 0.667 0.730
S 0.000 0.000 0.000
O 0.333 0.667 0.369
O 0.667 0.333 0.631 |
Below is a description of a material. | The chemical formula is: Ta9Ni2S6.
The XRD pattern shows main peaks at: 10.0°(1.0), 26.8°(0.08), 33.2°(0.32), 35.3°(0.07), 36.8°(0.36), 37.8°(0.62), 40.6°(0.11), 41.0°(0.18), 44.4°(0.23), 53.8°(0.1), 67.0°(0.13), 69.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-20927 | 10.18 10.18 3.41
90 90 120
Ta 0.736 0.198 0.500
Ta 0.546 0.546 0.000
Ta -0.000 0.454 0.000
Ta 0.198 0.736 0.500
Ta 0.454 -0.000 0.000
Ta 0.264 0.462 0.500
Ta 0.462 0.264 0.500
Ta 0.802 0.538 0.500
Ta 0.538 0.802 0.500
Ni 0.667 0.333 0.000
Ni 0.333 0.667 0.000
S 0.730 0.730 0.500
S 0.000 0.705 0.000
S 0.295 0.295 0.000
... |
Below is a description of a material. | The chemical formula is: AgP.
The XRD pattern shows main peaks at: 23.9°(1.0), 33.7°(0.28), 41.8°(0.42), 42.0°(0.4), 49.0°(0.13), 54.9°(0.35), 60.8°(0.13), 66.5°(0.1), 76.0°(0.07), 76.7°(0.14), 86.0°(0.11), 86.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-136283 | 4.30 4.30 2.66
90 90 119
Ag 0.000 0.000 0.000
P 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: CaSi2.
The XRD pattern shows main peaks at: 27.3°(1.0), 34.1°(0.19), 35.2°(0.44), 39.2°(0.89), 47.1°(0.56), 55.3°(0.12), 59.4°(0.22), 60.1°(0.08), 62.9°(0.22), 65.4°(0.18), 82.2°(0.2), 84.4°(0.1), 87.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-15024 | 5.72 5.72 5.72
39 39 39
Ca 0.000 0.000 0.000
Si 0.802 0.802 0.802
Si 0.198 0.198 0.198 |
Below is a description of a material. | The chemical formula is: ArAg3.
The XRD pattern shows main peaks at: 20.3°(0.11), 28.8°(0.1), 35.5°(1.0), 41.2°(0.49), 46.3°(0.05), 59.7°(0.3), 71.4°(0.35), 75.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123310 | 4.38 4.38 4.38
90 90 90
Ar 0.000 0.000 0.000
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Ag 0.500 0.500 0.000 |
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