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: Ca2ZrO3.
The XRD pattern shows main peaks at: 12.5°(0.4), 25.1°(0.06), 27.6°(0.25), 33.0°(0.95), 38.0°(0.52), 38.4°(1.0), 40.5°(0.1), 41.9°(0.08), 55.1°(0.62), 65.5°(0.14), 66.0°(0.28), 69.2°(0.27), 82.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-114725 | 7.48 3.32 7.48
77 25 77
Ca 0.900 0.570 0.430
Ca 0.570 0.900 0.100
Zr 0.235 0.235 0.765
O 0.397 0.072 0.928
O 0.072 0.397 0.603
O 0.735 0.735 0.265 |
Below is a description of a material. | The chemical formula is: YCo3Ni2.
The XRD pattern shows main peaks at: 21.2°(0.06), 30.8°(0.26), 37.1°(0.27), 43.1°(0.3), 43.6°(1.0), 45.2°(0.32), 49.0°(0.23), 59.8°(0.12), 63.0°(0.06), 64.2°(0.17), 71.4°(0.22), 79.0°(0.16), 82.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-110523 | 4.85 4.85 4.01
90 90 120
Y 0.000 0.000 0.000
Co 0.500 0.500 0.500
Co 0.500 0.000 0.500
Co -0.000 0.500 0.500
Ni 0.667 0.333 0.000
Ni 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: MgMnF.
The XRD pattern shows main peaks at: 13.5°(0.3), 27.2°(0.19), 31.0°(1.0), 34.0°(0.12), 41.3°(0.14), 41.7°(0.23), 44.4°(0.32), 52.6°(0.24), 62.3°(0.15), 64.7°(0.1), 65.5°(0.07), 73.5°(0.12), 79.7°(0.07), 87.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-136551 | 2.88 2.88 6.55
90 90 90
Mg 0.000 0.000 0.295
Mn 0.000 0.000 0.709
F 0.000 0.000 0.008 |
Below is a description of a material. | The chemical formula is: K4MgCu3F12.
The XRD pattern shows main peaks at: 12.3°(0.05), 22.1°(0.25), 31.4°(1.0), 38.7°(0.1), 45.0°(0.49), 50.7°(0.09), 55.9°(0.32), 65.5°(0.24), 74.6°(0.05), 83.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170595 | 4.02 9.02 8.05
116 90 90
K 0.500 0.999 0.497
K 0.500 0.501 0.749
K 0.500 0.999 0.001
K 0.500 0.501 0.253
Mg 0.000 0.250 0.875
Cu -0.000 0.748 0.124
Cu 0.000 0.250 0.375
Cu 0.000 0.752 0.626
F -0.000 0.250 0.124
F 0.000 0.750 0.375
F 0.000 0.250 0.626
F 0.000 0.750 0.875
F 0.000 0.997 0.248
F -0.000 0.503 0.502
F 0.000 ... |
Below is a description of a material. | The chemical formula is: Zn2Cr2O5.
The XRD pattern shows main peaks at: 31.8°(0.11), 32.5°(0.74), 32.8°(0.29), 33.4°(0.14), 35.8°(1.0), 40.9°(0.11), 42.9°(0.06), 46.6°(0.23), 52.8°(0.05), 56.2°(0.18), 58.1°(0.25), 60.1°(0.08), 63.3°(0.1), 66.5°(0.17), 73.0°(0.07), 75.9°(0.09).
Generate atomic structure description with... | JVASP-9627 | 5.52 3.27 11.01
90 90 90
Zn 0.653 0.500 0.884
Zn 0.264 0.500 0.100
Zn 0.153 0.500 0.616
Zn 0.764 0.500 0.400
Cr 0.630 0.000 0.635
Cr 0.253 0.000 0.361
Cr 0.753 0.000 0.139
Cr 0.130 0.000 0.865
O 0.797 0.500 0.608
O 0.277 0.000 0.692
O 0.297 0.500 0.892
O 0.654 0.500 0.064
O 0.555 0.000 0.457
O 0.417 0.000 0.212
O 0.917... |
Below is a description of a material. | The chemical formula is: ScNiSn.
The XRD pattern shows main peaks at: 17.8°(0.21), 23.5°(0.25), 26.8°(0.39), 27.1°(0.24), 34.3°(0.32), 35.9°(1.0), 41.2°(0.54), 41.7°(0.95), 42.5°(0.33), 49.8°(0.16), 50.2°(0.43), 52.2°(0.22), 55.9°(0.21), 60.6°(0.24), 69.1°(0.2), 71.6°(0.14), 72.1°(0.11), 75.4°(0.16), 79.4°(0.21), 86.4°... | JVASP-86497 | 4.39 6.66 7.48
90 90 90
Sc 0.750 0.989 0.289
Sc 0.250 0.011 0.711
Sc 0.750 0.489 0.211
Sc 0.250 0.511 0.789
Ni 0.750 0.706 0.580
Ni 0.250 0.294 0.420
Ni 0.750 0.206 0.920
Ni 0.250 0.794 0.080
Sn 0.750 0.798 0.911
Sn 0.250 0.202 0.089
Sn 0.750 0.298 0.589
Sn 0.250 0.702 0.411 |
Below is a description of a material. | The chemical formula is: NaLi2As.
The XRD pattern shows main peaks at: 13.4°(1.0), 19.0°(0.32), 27.0°(0.29), 29.4°(0.1), 33.9°(0.26), 36.0°(0.12), 36.6°(0.31), 38.6°(0.2), 43.8°(0.22), 45.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36561 | 13.21 7.23 7.23
24 24 24
Na 0.000 0.000 0.000
Li 0.318 -0.000 0.000
Li 0.682 0.000 -0.000
As 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: V.
The XRD pattern shows main peaks at: 41.1°(1.0), 47.8°(0.49), 69.9°(0.28), 84.4°(0.32), 89.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25342 | 2.69 2.69 2.69
59 59 59
V 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaTiSe.
The XRD pattern shows main peaks at: 10.6°(0.14), 21.3°(0.17), 25.7°(1.0), 27.9°(0.06), 32.2°(0.23), 33.6°(0.21), 36.7°(0.35), 41.6°(0.42), 42.8°(0.11), 49.6°(0.26), 52.8°(0.13), 59.6°(0.17), 61.7°(0.09), 63.2°(0.13), 64.1°(0.06), 68.0°(0.07), 69.4°(0.19), 85.5°(0.07), 86.8°(0.05), 89.4... | JVASP-133976 | 3.47 3.47 8.34
90 90 90
Ba 0.000 0.000 0.357
Ti 0.000 0.000 0.721
Se 0.000 0.000 -0.009 |
Below is a description of a material. | The chemical formula is: Na3YCl6.
The XRD pattern shows main peaks at: 15.0°(0.78), 15.9°(0.37), 17.6°(0.3), 17.9°(0.67), 24.5°(0.16), 25.0°(0.4), 25.4°(0.36), 29.2°(1.0), 29.9°(0.69), 30.4°(0.58), 32.4°(0.27), 33.0°(0.25), 35.6°(0.27), 36.3°(0.52), 39.6°(0.38), 40.4°(0.5), 43.7°(0.52), 45.5°(0.4), 46.2°(0.39), 54.3°(0... | JVASP-52105 | 6.75 7.26 12.04
90 122 90
Na 0.500 0.500 0.500
Na 0.500 0.000 -0.000
Na 0.290 0.914 0.257
Na 0.710 0.414 0.243
Na 0.710 0.086 0.743
Na 0.290 0.586 0.757
Y -0.000 0.000 0.500
Y 0.000 0.500 0.000
Cl 0.095 0.563 0.242
Cl 0.905 0.063 0.258
Cl 0.612 0.180 0.431
Cl 0.388 0.680 0.069
Cl 0.388 0.820 0.569
Cl 0.248 0.308 0.579
... |
Below is a description of a material. | The chemical formula is: Ni3As2.
The XRD pattern shows main peaks at: 14.4°(0.24), 27.3°(0.13), 28.6°(0.92), 29.1°(0.32), 43.9°(0.11), 47.5°(1.0), 48.1°(0.88), 56.7°(0.28), 57.2°(0.1), 69.9°(0.27), 88.4°(0.14), 88.9°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-184354 | 3.83 6.52 3.83
107 60 107
Ni 0.063 0.189 0.063
Ni 0.556 0.668 0.556
Ni 0.810 0.431 0.810
As 0.191 0.574 0.191
As 0.682 0.047 0.682 |
Below is a description of a material. | The chemical formula is: LuSbPt.
The XRD pattern shows main peaks at: 23.6°(0.44), 27.3°(0.06), 39.0°(1.0), 46.1°(0.22), 56.4°(0.19), 70.7°(0.37), 83.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15921 | 4.61 4.61 4.61
60 59 59
Lu 0.500 0.500 0.500
Sb 0.000 0.000 0.000
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PtO2.
The XRD pattern shows main peaks at: 27.7°(1.0), 34.4°(0.94), 39.6°(0.23), 53.4°(0.64), 57.2°(0.14), 58.0°(0.08), 64.8°(0.1), 65.4°(0.18), 68.6°(0.1), 72.5°(0.1), 82.1°(0.14), 85.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-93928 | 3.18 4.56 4.55
90 90 90
Pt 0.000 0.000 0.000
Pt 0.500 0.500 0.500
O 0.000 0.740 0.640
O 0.000 0.260 0.360
O 0.500 0.240 0.860
O 0.500 0.760 0.140 |
Below is a description of a material. | The chemical formula is: Nb3Tl.
The XRD pattern shows main peaks at: 23.5°(0.26), 33.5°(0.41), 37.5°(0.49), 41.3°(1.0), 54.1°(0.05), 62.5°(0.12), 65.2°(0.5), 70.3°(0.14), 80.1°(0.14), 82.5°(0.1), 84.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-56193 | 5.36 5.36 5.36
90 90 90
Nb 0.500 0.750 0.000
Nb 0.000 0.500 0.750
Nb 0.500 0.250 0.000
Nb 0.000 0.500 0.250
Nb 0.250 0.000 0.500
Nb 0.750 0.000 0.500
Tl 0.500 0.500 0.500
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiMnF3.
The XRD pattern shows main peaks at: 17.3°(1.0), 24.0°(0.48), 27.9°(0.1), 29.7°(0.56), 31.7°(0.18), 33.0°(0.46), 37.4°(0.14), 40.5°(0.11), 41.2°(0.27), 42.9°(0.12), 45.4°(0.3), 49.1°(0.1), 52.0°(0.68), 52.5°(0.09), 57.7°(0.16), 59.7°(0.08), 60.5°(0.17), 61.6°(0.06), 66.3°(0.1), 67.1°(0.... | JVASP-116514 | 6.32 6.32 6.39
90 90 108
Li 0.500 0.500 0.750
Li 0.000 1.000 0.250
Li 0.500 0.500 0.250
Li 1.000 0.000 0.750
Mn 0.500 -0.000 0.000
Mn 0.500 -0.000 0.500
Mn -0.000 0.500 0.500
Mn -0.000 0.500 0.000
F 0.807 0.551 0.250
F 0.551 0.807 0.750
F 0.136 0.864 -0.000
F 0.864 0.136 0.500
F 0.864 0.136 0.000
F 0.193 0.449 0.250
F ... |
Below is a description of a material. | The chemical formula is: Ba2MgPb.
The XRD pattern shows main peaks at: 17.9°(0.29), 29.5°(1.0), 34.7°(0.18), 42.2°(0.18), 46.1°(0.08), 52.3°(0.41), 55.7°(0.07), 61.1°(0.13), 64.3°(0.06), 69.3°(0.19), 84.6°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180858 | 6.06 6.06 6.06
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Mg -0.000 -0.000 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AlF3.
The XRD pattern shows main peaks at: 18.8°(1.0), 24.6°(0.49), 30.5°(0.32), 42.3°(0.09), 48.8°(0.4), 50.4°(0.19), 54.3°(0.09), 55.4°(0.16), 60.0°(0.07), 64.0°(0.05), 72.7°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-175960 | 9.50 3.62 5.92
90 150 89
Al 0.559 0.306 0.038
Al 0.827 0.306 0.844
F 0.193 0.306 0.441
F 0.693 0.306 0.941
F 0.831 0.806 0.854
F 0.555 0.806 0.028
F 0.916 0.305 0.664
F 0.470 0.306 0.218 |
Below is a description of a material. | The chemical formula is: Ge.
The XRD pattern shows main peaks at: 36.1°(1.0), 41.9°(0.5), 60.8°(0.3), 72.7°(0.35), 76.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25088 | 3.05 3.05 3.05
60 60 60
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MgMn2O4.
The XRD pattern shows main peaks at: 18.2°(1.0), 18.6°(0.17), 33.7°(0.08), 34.4°(0.07), 36.9°(0.29), 37.8°(0.17), 40.6°(0.47), 44.7°(0.43), 53.6°(0.07), 60.7°(0.1), 62.1°(0.22), 63.2°(0.11), 65.2°(0.2), 78.6°(0.08), 80.8°(0.1).
Generate atomic structure description with lattice lengths... | JVASP-11659 | 5.73 5.73 6.01
117 119 90
Mg -0.000 0.000 0.000
Mg -0.000 0.500 0.500
Mn 0.500 -0.000 0.000
Mn 0.500 -0.000 0.500
Mn -0.000 -0.000 0.500
Mn 0.500 0.500 0.000
O 0.759 0.781 0.058
O 0.254 0.738 0.970
O 0.723 0.201 0.442
O 0.233 0.216 0.470
O 0.277 0.799 0.558
O 0.746 0.262 0.030
O 0.767 0.784 0.530
O 0.241 0.219 0.942 |
Below is a description of a material. | The chemical formula is: NaRhF4.
The XRD pattern shows main peaks at: 13.9°(1.0), 22.7°(0.79), 26.7°(0.96), 28.0°(0.32), 32.3°(0.36), 36.3°(0.09), 42.5°(0.12), 43.2°(0.08), 46.3°(0.33), 48.7°(0.42), 52.1°(0.15), 54.2°(0.28), 55.0°(0.17), 57.8°(0.05), 64.6°(0.11), 67.5°(0.09), 69.4°(0.23), 74.6°(0.07), 77.1°(0.09), 87.6... | JVASP-178842 | 3.92 3.92 6.38
90 90 90
Na -0.000 0.000 -0.000
Rh 0.500 0.500 0.500
F 0.500 -0.000 0.500
F 0.000 0.500 0.500
F 0.500 0.500 0.190
F 0.500 0.500 0.810 |
Below is a description of a material. | The chemical formula is: AgF2.
The XRD pattern shows main peaks at: 14.2°(1.0), 28.6°(0.13), 31.2°(0.41), 34.4°(0.28), 42.9°(0.12), 43.5°(0.12), 44.8°(0.26), 47.2°(0.19), 54.0°(0.09), 54.5°(0.2), 64.2°(0.15), 68.4°(0.07), 77.2°(0.05), 81.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-139404 | 6.25 2.85 2.87
90 90 90
Ag 0.000 0.096 0.000
F 0.306 0.096 0.000
F 0.694 0.096 0.000 |
Below is a description of a material. | The chemical formula is: SrLiBe2.
The XRD pattern shows main peaks at: 13.0°(1.0), 26.5°(0.46), 29.7°(0.95), 37.7°(0.64), 39.9°(0.11), 40.2°(0.27), 46.7°(0.26), 48.5°(0.15), 54.7°(0.11), 56.2°(0.16), 61.2°(0.15), 61.7°(0.16), 63.5°(0.19), 68.3°(0.2), 69.8°(0.09), 75.6°(0.06), 76.1°(0.08), 86.6°(0.11).
Generate atomic s... | JVASP-69404 | 3.36 3.36 6.79
90 90 90
Sr 0.500 0.500 0.500
Li 0.500 0.500 0.000
Be 0.000 0.000 0.840
Be 0.000 0.000 0.160 |
Below is a description of a material. | The chemical formula is: Pr3OsI3.
The XRD pattern shows main peaks at: 7.1°(0.33), 9.6°(0.27), 11.6°(0.14), 28.3°(1.0), 29.4°(0.06), 35.8°(0.06), 39.1°(0.15), 39.7°(0.34), 41.4°(0.3), 47.6°(0.08), 50.4°(0.07), 51.2°(0.18), 58.4°(0.09), 65.1°(0.05), 67.9°(0.08), 74.7°(0.05), 75.8°(0.05).
Generate atomic structure descri... | JVASP-56606 | 9.24 4.34 12.56
90 93 90
Pr 0.687 0.750 0.880
Pr 0.882 0.250 0.663
Pr 0.313 0.250 0.120
Pr 0.901 0.250 0.112
Pr 0.118 0.750 0.337
Pr 0.099 0.750 0.888
Os 0.889 0.250 0.879
Os 0.111 0.750 0.121
I 0.394 0.250 0.864
I 0.140 0.750 0.617
I 0.606 0.750 0.136
I 0.375 0.250 0.380
I 0.625 0.750 0.620
I 0.860 0.250 0.383 |
Below is a description of a material. | The chemical formula is: CaSnS3.
The XRD pattern shows main peaks at: 12.8°(0.62), 16.8°(0.52), 25.3°(0.12), 26.4°(0.74), 28.0°(0.36), 29.2°(0.3), 30.3°(0.15), 32.0°(0.19), 32.6°(0.44), 34.6°(1.0), 37.6°(0.17), 40.2°(0.5), 42.8°(0.19), 47.3°(0.3), 48.7°(0.56), 50.6°(0.19), 52.4°(0.14), 55.9°(0.18), 56.7°(0.14), 70.3°(0... | JVASP-40190 | 3.84 8.17 13.82
90 90 90
Ca 0.250 0.926 0.319
Ca 0.250 0.426 0.181
Ca 0.750 0.074 0.681
Ca 0.750 0.574 0.819
Sn 0.750 0.322 0.441
Sn 0.750 0.822 0.059
Sn 0.250 0.678 0.559
Sn 0.250 0.178 0.941
S 0.750 0.693 0.221
S 0.750 0.193 0.279
S 0.750 0.358 0.009
S 0.750 0.858 0.491
S 0.250 0.642 0.991
S 0.250 0.023 0.110
S 0.750... |
Below is a description of a material. | The chemical formula is: SrLi2Tl.
The XRD pattern shows main peaks at: 14.1°(1.0), 18.0°(0.19), 24.1°(0.1), 27.1°(0.06), 28.5°(0.69), 31.9°(0.57), 33.5°(0.14), 36.5°(0.21), 40.7°(0.34), 44.5°(0.14), 47.1°(0.06), 49.4°(0.09), 55.9°(0.07), 56.8°(0.07), 58.9°(0.14).
Generate atomic structure description with lattice lengt... | JVASP-80761 | 12.54 7.09 7.09
31 27 27
Sr 0.000 0.000 0.000
Li 0.716 0.000 -0.000
Li 0.284 -0.000 0.000
Tl 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: ZrNbRuOs.
The XRD pattern shows main peaks at: 23.8°(0.07), 27.6°(0.06), 39.4°(1.0), 57.0°(0.18), 71.5°(0.36), 84.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187411 | 4.57 4.57 4.57
60 60 60
Ru -0.000 -0.000 -0.000
Nb 0.750 0.750 0.750
Os 0.500 0.500 0.500
Zr 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: N3O.
The XRD pattern shows main peaks at: 30.4°(1.0), 33.3°(0.1), 34.5°(0.27), 37.7°(0.13), 41.7°(0.06), 59.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128677 | 3.59 3.59 5.19
90 90 83
N 0.624 0.392 0.500
N 0.101 0.101 0.000
N 0.392 0.624 0.500
O 0.884 0.884 0.000 |
Below is a description of a material. | The chemical formula is: YC.
The XRD pattern shows main peaks at: 28.8°(0.83), 41.2°(1.0), 51.1°(0.22), 59.7°(0.16), 67.6°(0.29), 75.1°(0.31), 89.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37005 | 3.10 3.10 3.10
90 90 90
Y 0.000 0.000 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ti2CoAs.
The XRD pattern shows main peaks at: 25.3°(0.05), 41.9°(1.0), 60.7°(0.15), 76.5°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180819 | 4.31 4.31 4.31
60 60 60
Ti -0.000 -0.000 -0.000
Ti 0.250 0.250 0.250
Co 0.500 0.500 0.500
As 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaZr2Co.
The XRD pattern shows main peaks at: 22.8°(0.09), 33.9°(0.26), 34.7°(1.0), 43.2°(0.26), 56.0°(0.24), 61.1°(0.18), 62.7°(0.09), 73.2°(0.11), 73.7°(0.21), 87.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65651 | 6.07 6.07 6.07
139 139 58
Ba 0.250 0.750 0.500
Zr 0.000 0.000 0.000
Zr 0.500 0.500 0.000
Co 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: K2PtF6.
The XRD pattern shows main peaks at: 17.7°(0.83), 19.5°(0.28), 26.4°(1.0), 30.8°(0.39), 36.7°(0.27), 41.0°(0.43), 43.6°(0.28), 47.9°(0.13), 51.0°(0.09), 52.2°(0.31), 54.4°(0.24), 63.8°(0.18), 64.3°(0.12), 69.9°(0.09), 70.7°(0.12), 80.9°(0.1).
Generate atomic structure description with l... | JVASP-2289 | 5.80 5.80 4.56
90 90 120
K 0.667 0.333 0.283
K 0.333 0.667 0.717
Pt 0.000 0.000 0.000
F 0.834 0.166 0.770
F 0.834 0.668 0.770
F 0.332 0.166 0.770
F 0.166 0.834 0.230
F 0.166 0.332 0.230
F 0.668 0.834 0.230 |
Below is a description of a material. | The chemical formula is: NdH2ClO2.
The XRD pattern shows main peaks at: 14.1°(0.97), 15.5°(0.33), 16.3°(0.4), 24.8°(0.62), 26.4°(0.38), 26.9°(0.46), 27.7°(0.51), 28.2°(1.0), 28.8°(0.22), 31.3°(0.31), 33.0°(0.25), 34.0°(0.3), 36.7°(0.71), 39.1°(0.38), 39.6°(0.24), 40.5°(0.39), 46.0°(0.35), 46.6°(0.28), 50.0°(0.33), 59.5... | JVASP-12594 | 6.22 3.89 6.84
90 113 90
Nd 0.688 0.250 0.865
Nd 0.312 0.750 0.135
H 0.296 0.750 0.691
H 0.704 0.250 0.309
H 0.886 0.750 0.222
H 0.114 0.250 0.778
Cl 0.754 0.750 0.557
Cl 0.246 0.250 0.443
O 0.101 0.250 0.916
O 0.899 0.750 0.084
O 0.576 0.250 0.168
O 0.424 0.750 0.832 |
Below is a description of a material. | The chemical formula is: Li5Fe3Cu2O10.
The XRD pattern shows main peaks at: 12.5°(0.53), 19.0°(1.0), 23.2°(0.24), 26.0°(0.1), 26.4°(0.26), 30.2°(0.13), 30.6°(0.1), 34.7°(0.12), 36.4°(0.14), 36.9°(0.11), 37.4°(0.11), 38.3°(0.11), 42.6°(0.51), 44.4°(0.48), 44.9°(0.42), 61.8°(0.12), 62.7°(0.17), 63.6°(0.13), 65.0°(0.14), ... | JVASP-133661 | 5.00 5.03 7.73
105 104 99
Li 0.195 0.930 0.418
Li 0.395 0.288 0.781
Li 0.500 0.500 0.500
Li 0.605 0.712 0.219
Li 0.805 0.070 0.582
Fe -0.000 0.500 -0.000
Fe 0.696 0.909 0.897
Fe 0.304 0.091 0.103
Cu 0.900 0.319 0.322
Cu 0.100 0.681 0.678
O 0.640 0.258 0.043
O 0.042 0.124 0.875
O 0.360 0.742 0.957
O 0.149 0.297 0.550
O ... |
Below is a description of a material. | The chemical formula is: BeReMo.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.55), 19.8°(0.47), 23.3°(0.61), 27.3°(0.45), 31.5°(0.33), 36.9°(0.38), 37.8°(0.09), 40.4°(0.15), 43.0°(0.13), 44.6°(0.21), 45.2°(0.12), 47.0°(0.12), 49.2°(0.18), 50.0°(0.18), 55.6°(0.11), 56.3°(0.11), 60.2°(0.12), 61.6°(0.08), 63.5... | JVASP-114637 | 6.35 6.35 4.76
90 90 90
Be -0.034 -0.035 0.000
Re 0.046 0.280 0.000
Mo 0.282 -0.001 0.000 |
Below is a description of a material. | The chemical formula is: MgScBe2.
The XRD pattern shows main peaks at: 20.3°(0.18), 28.1°(0.34), 28.8°(0.71), 34.8°(0.08), 40.6°(1.0), 41.2°(0.52), 50.6°(0.27), 58.0°(0.09), 59.7°(0.15), 66.0°(0.11), 67.2°(0.11), 67.6°(0.1), 73.6°(0.16), 74.7°(0.32), 88.0°(0.1).
Generate atomic structure description with lattice length... | JVASP-71178 | 4.38 4.38 3.18
90 90 90
Mg 0.500 0.500 0.500
Sc 0.000 0.000 0.500
Be 0.500 0.000 0.000
Be 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: DyCuSn.
The XRD pattern shows main peaks at: 22.8°(0.09), 25.8°(0.06), 33.3°(1.0), 40.0°(0.61), 49.2°(0.1), 53.0°(0.27), 65.2°(0.28), 68.4°(0.24), 72.7°(0.1), 86.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-93755 | 4.51 4.51 7.41
90 90 119
Dy 0.000 0.000 0.500
Dy 0.000 0.000 0.000
Cu 0.667 0.333 0.750
Cu 0.333 0.667 0.250
Sn 0.667 0.333 0.250
Sn 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: GeS.
The XRD pattern shows main peaks at: 21.9°(0.08), 26.3°(0.72), 29.4°(0.33), 31.7°(0.48), 32.8°(1.0), 33.4°(0.58), 40.8°(0.26), 42.1°(0.19), 46.8°(0.29), 49.4°(0.24), 51.4°(0.1), 53.7°(0.27), 55.1°(0.14), 56.8°(0.17), 61.0°(0.21), 66.0°(0.09), 66.9°(0.1), 69.6°(0.07), 72.0°(0.07), 81.8°(0.1... | JVASP-2169 | 3.69 4.38 10.72
90 90 90
Ge 0.250 0.365 0.876
Ge 0.750 0.635 0.124
Ge 0.750 0.865 0.624
Ge 0.250 0.135 0.376
S 0.250 0.495 0.651
S 0.750 0.505 0.349
S 0.750 -0.005 0.849
S 0.250 0.005 0.151 |
Below is a description of a material. | The chemical formula is: K2NiF6.
The XRD pattern shows main peaks at: 19.1°(1.0), 31.5°(0.67), 37.1°(0.26), 38.8°(0.34), 45.1°(0.65), 65.7°(0.31), 83.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22674 | 5.69 5.69 5.69
60 60 60
K 0.250 0.250 0.250
K 0.750 0.750 0.750
Ni 0.000 0.000 0.000
F 0.225 0.775 0.775
F 0.225 0.775 0.225
F 0.775 0.225 0.775
F 0.775 0.225 0.225
F 0.775 0.775 0.225
F 0.225 0.225 0.775 |
Below is a description of a material. | The chemical formula is: NbOF3.
The XRD pattern shows main peaks at: 11.9°(0.18), 12.2°(0.16), 17.0°(0.22), 19.7°(0.41), 20.0°(1.0), 20.2°(1.0), 21.9°(0.45), 22.6°(0.37), 23.9°(0.2), 24.6°(0.19), 26.1°(0.66), 27.4°(0.55), 29.8°(0.16), 30.7°(0.32), 31.2°(0.3), 39.0°(0.25), 40.6°(0.14), 42.5°(0.21), 44.0°(0.35), 56.5°(0.... | JVASP-30177 | 8.87 5.29 8.08
98 103 118
Nb 0.210 0.529 0.515
Nb 0.367 0.372 0.136
Nb 0.633 0.628 0.864
Nb 0.790 0.471 0.485
O 0.392 0.561 0.699
O 0.321 0.529 0.322
O 0.679 0.471 0.678
O 0.608 0.439 0.301
F 0.952 0.891 0.620
F 0.698 0.053 0.468
F 0.248 0.954 0.115
F 0.460 0.245 0.918
F 0.540 0.755 0.082
F 0.174 0.321 0.943
F 0.302 0.... |
Below is a description of a material. | The chemical formula is: BeCoBi2.
The XRD pattern shows main peaks at: 25.1°(0.3), 26.7°(0.53), 36.9°(1.0), 38.1°(0.41), 46.1°(0.28), 51.4°(0.1), 54.9°(0.16), 58.8°(0.13), 61.3°(0.12), 62.1°(0.11), 65.7°(0.18), 68.0°(0.34), 78.6°(0.1), 81.4°(0.05), 84.7°(0.11), 87.3°(0.09).
Generate atomic structure description with la... | JVASP-74436 | 4.88 4.88 4.88
122 122 86
Be 0.750 0.250 0.500
Co 0.250 0.750 0.500
Bi 0.000 0.000 0.000
Bi 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: HfMoP.
The XRD pattern shows main peaks at: 25.7°(0.31), 30.1°(0.1), 36.9°(1.0), 39.7°(0.5), 45.3°(0.18), 53.6°(0.14), 55.1°(0.16), 62.0°(0.27), 68.7°(0.18), 72.7°(0.08), 74.2°(0.18), 80.5°(0.11), 85.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-15727 | 6.94 6.94 3.42
90 90 120
Hf 0.000 0.597 0.500
Hf 0.403 0.403 0.500
Hf 0.597 0.000 0.500
Mo 0.253 -0.000 0.000
Mo 0.747 0.747 0.000
Mo -0.000 0.253 0.000
P 0.667 0.333 0.000
P 0.333 0.667 0.000
P 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Na4CO4.
The XRD pattern shows main peaks at: 19.0°(0.22), 27.0°(0.28), 33.3°(0.28), 38.6°(1.0), 47.8°(0.87), 55.8°(0.54), 69.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34280 | 4.66 4.66 4.66
90 90 90
Na 0.839 0.407 0.407
Na 0.839 0.839 0.839
Na 0.407 0.407 0.839
Na 0.407 0.839 0.407
C 0.123 0.123 0.123
O 0.303 0.303 0.303
O 0.943 0.943 0.303
O 0.943 0.303 0.943
O 0.303 0.943 0.943 |
Below is a description of a material. | The chemical formula is: BeCrTc2.
The XRD pattern shows main peaks at: 16.2°(0.23), 29.8°(0.06), 32.8°(0.07), 34.1°(0.81), 42.6°(0.72), 44.9°(1.0), 45.9°(0.07), 50.1°(0.12), 54.8°(0.06), 61.8°(0.21), 67.8°(0.19), 72.5°(0.16), 79.6°(0.36), 83.5°(0.11), 84.3°(0.08).
Generate atomic structure description with lattice leng... | JVASP-74095 | 3.00 3.00 5.46
90 90 90
Be 0.000 0.000 0.510
Cr 0.500 0.500 0.725
Tc 0.000 0.000 0.973
Tc 0.500 0.500 0.293 |
Below is a description of a material. | The chemical formula is: NbVF6.
The XRD pattern shows main peaks at: 20.9°(0.09), 23.5°(1.0), 31.9°(0.31), 34.9°(0.11), 39.7°(0.19), 42.5°(0.1), 48.0°(0.17), 52.1°(0.31), 54.9°(0.06), 56.1°(0.14), 60.7°(0.11), 62.5°(0.13), 66.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-92234 | 5.65 5.65 5.65
54 54 54
Nb 0.500 0.500 0.500
V 0.000 0.000 0.000
F 0.886 0.248 0.620
F 0.248 0.620 0.886
F 0.380 0.114 0.752
F 0.752 0.380 0.114
F 0.114 0.752 0.380
F 0.620 0.886 0.248 |
Below is a description of a material. | The chemical formula is: CO2.
The XRD pattern shows main peaks at: 28.5°(1.0), 29.8°(0.2), 35.6°(0.96), 38.7°(0.4), 42.6°(0.07), 47.9°(0.15), 49.6°(0.06), 61.8°(0.06), 63.2°(0.1), 63.9°(0.05), 68.0°(0.08), 75.3°(0.05), 85.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom... | JVASP-51876 | 4.25 4.25 4.66
90 90 90
C 0.500 0.500 0.500
C 0.000 0.000 0.000
O 0.305 0.695 0.500
O 0.695 0.305 0.500
O 0.195 0.195 0.000
O 0.805 0.805 0.000 |
Below is a description of a material. | The chemical formula is: Ca5Sn3H.
The XRD pattern shows main peaks at: 12.0°(0.12), 19.5°(0.5), 24.0°(0.17), 30.5°(1.0), 31.0°(0.1), 32.7°(0.21), 34.8°(0.56), 36.4°(0.08), 39.7°(0.15), 46.2°(0.15), 49.2°(0.07), 58.8°(0.14), 64.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-133178 | 9.38 9.38 9.38
128 128 75
Ca 0.500 0.500 0.000
Ca 0.313 0.490 0.500
Ca 0.813 0.313 0.823
Ca 0.490 0.990 0.177
Ca 0.687 0.510 0.500
Ca 0.990 0.813 0.500
Ca 0.187 0.687 0.177
Ca 0.510 0.010 0.823
Ca 0.000 0.000 0.000
Ca 0.010 0.187 0.500
Sn 0.250 0.250 0.000
Sn 0.750 0.750 -0.000
Sn 0.872 0.372 0.245
Sn 0.128 0.628 0.755... |
Below is a description of a material. | The chemical formula is: Ni3S.
The XRD pattern shows main peaks at: 25.1°(0.07), 35.7°(0.05), 44.2°(1.0), 51.5°(0.44), 75.7°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126334 | 3.55 3.55 3.55
90 90 90
Ni 0.000 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000
S 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiHfRh2.
The XRD pattern shows main peaks at: 24.8°(0.46), 41.1°(1.0), 48.6°(0.24), 59.5°(0.16), 65.5°(0.1), 74.9°(0.33), 80.3°(0.07), 89.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40261 | 4.39 4.39 4.39
60 60 60
Li 0.750 0.750 0.750
Hf 0.250 0.250 0.250
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Y4MnGa6Ge6.
The XRD pattern shows main peaks at: 36.1°(1.0), 39.1°(0.06), 42.0°(0.57), 49.7°(0.06), 60.8°(0.31), 72.9°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-159458 | 7.46 7.46 7.46
109 109 109
Y 0.000 0.000 0.500
Y 0.500 -0.000 -0.000
Y 0.500 0.500 0.500
Y -0.000 0.500 0.000
Mn 0.000 0.000 0.000
Ga 0.250 0.500 0.750
Ga 0.750 0.250 0.500
Ga 0.500 0.250 0.750
Ga 0.500 0.750 0.250
Ga 0.750 0.500 0.250
Ga 0.250 0.750 0.500
Ge 0.713 0.713 0.000
Ge 0.287 0.287 0.000
Ge 0.287 0.000 0.287
... |
Below is a description of a material. | The chemical formula is: AlGaN2.
The XRD pattern shows main peaks at: 19.9°(0.19), 28.2°(0.18), 34.7°(1.0), 40.3°(0.21), 45.3°(0.11), 50.0°(0.07), 58.4°(0.4), 69.7°(0.26), 73.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36201 | 3.17 3.17 4.46
90 90 90
Al 0.500 0.500 0.500
Ga 0.000 0.000 0.000
N 0.500 0.000 0.262
N 0.000 0.500 0.738 |
Below is a description of a material. | The chemical formula is: BaCu.
The XRD pattern shows main peaks at: 10.9°(0.46), 21.9°(0.09), 22.9°(0.14), 23.6°(0.27), 28.3°(1.0), 31.9°(0.37), 36.1°(0.4), 40.3°(0.54), 41.8°(0.1), 46.3°(0.07), 49.9°(0.18), 52.3°(0.09), 55.2°(0.11), 66.0°(0.17), 68.0°(0.08), 70.5°(0.1), 73.2°(0.09).
Generate atomic structure descripti... | JVASP-8710 | 4.48 4.48 16.23
90 90 120
Ba 0.333 0.667 0.878
Ba 0.667 0.333 0.378
Ba 0.667 0.333 0.122
Ba 0.333 0.667 0.622
Cu 0.000 0.000 0.750
Cu 0.000 0.000 0.250
Cu 0.333 0.667 0.250
Cu 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: ZnS.
The XRD pattern shows main peaks at: 27.2°(0.73), 28.4°(0.91), 29.4°(1.0), 31.6°(0.36), 36.0°(0.11), 43.2°(0.2), 47.4°(0.91), 55.5°(0.1), 56.1°(0.6), 56.7°(0.16), 88.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22581 | 12.77 12.77 12.77
17 17 17
Zn 0.417 0.417 0.417
Zn 0.000 0.000 0.000
Zn 0.583 0.583 0.583
Zn 0.833 0.833 0.833
S 0.646 0.646 0.646
S 0.896 0.896 0.896
S 0.479 0.479 0.479
S 0.062 0.062 0.062 |
Below is a description of a material. | The chemical formula is: AgC2.
The XRD pattern shows main peaks at: 25.2°(1.0), 29.5°(0.7), 32.8°(0.43), 35.9°(0.71), 41.4°(0.17), 47.1°(0.61), 49.8°(0.16), 51.6°(0.16), 53.8°(0.36), 54.5°(0.11), 60.6°(0.07), 61.2°(0.07), 66.1°(0.11), 66.7°(0.14), 68.9°(0.09), 70.7°(0.14), 73.0°(0.14), 81.6°(0.06).
Generate atomic stru... | JVASP-135917 | 4.03 3.05 4.03
67 114 112
Ag 0.105 0.961 0.972
C 0.461 0.461 0.328
C 0.749 0.461 0.617 |
Below is a description of a material. | The chemical formula is: V3PN.
The XRD pattern shows main peaks at: 36.8°(0.11), 38.9°(1.0), 40.0°(0.71), 41.0°(0.76), 41.9°(0.89), 44.4°(0.36), 47.2°(0.19), 48.0°(0.32), 49.3°(0.21), 57.9°(0.08), 59.3°(0.29), 61.3°(0.17), 62.2°(0.13), 68.2°(0.14), 71.2°(0.06), 74.6°(0.22), 77.1°(0.33), 80.6°(0.08), 85.8°(0.07), 89.5°(... | JVASP-173466 | 3.12 5.13 7.40
90 90 107
V 0.064 0.129 0.250
V 0.936 0.871 0.750
V 0.367 0.734 0.448
V 0.633 0.266 0.552
V 0.367 0.734 0.052
V 0.633 0.266 0.948
P 0.746 0.493 0.250
P 0.254 0.507 0.750
N -0.000 -0.000 0.500
N -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: LaSi3Rh.
The XRD pattern shows main peaks at: 17.9°(0.14), 22.5°(0.38), 29.3°(0.56), 34.2°(1.0), 34.5°(0.56), 36.3°(0.06), 41.9°(0.49), 45.9°(0.05), 47.3°(0.08), 48.0°(0.1), 50.7°(0.19), 55.1°(0.48), 56.6°(0.06), 60.7°(0.17), 64.2°(0.16), 67.8°(0.16), 68.8°(0.1), 71.7°(0.16), 86.5°(0.14).
Gener... | JVASP-92699 | 4.32 4.32 5.82
111 111 90
La 1.000 1.000 1.000
Si 0.412 0.412 0.825
Si 0.761 0.261 0.523
Si 0.261 0.761 0.523
Rh 0.655 0.655 0.310 |
Below is a description of a material. | The chemical formula is: Zr2TaBe.
The XRD pattern shows main peaks at: 13.1°(0.25), 26.3°(0.11), 27.2°(0.32), 30.3°(0.47), 38.2°(1.0), 38.8°(0.57), 39.9°(0.15), 41.1°(0.07), 47.5°(0.1), 49.0°(0.09), 56.1°(0.19), 56.9°(0.21), 63.4°(0.06), 65.0°(0.1), 68.6°(0.1), 69.9°(0.32), 71.0°(0.11), 76.0°(0.13), 81.7°(0.06), 83.3°(... | JVASP-70743 | 3.28 3.28 6.78
90 90 90
Zr 0.000 0.000 0.977
Zr 0.500 0.500 0.289
Ta 0.500 0.500 0.704
Be 0.000 0.000 0.529 |
Below is a description of a material. | The chemical formula is: LiMnOF2.
The XRD pattern shows main peaks at: 20.2°(0.19), 21.0°(1.0), 33.0°(0.46), 36.4°(0.07), 39.5°(0.13), 41.0°(0.46), 50.4°(0.1), 51.6°(0.16), 52.8°(0.31), 57.9°(0.06), 61.2°(0.09), 63.4°(0.14), 63.9°(0.08), 69.2°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-48916 | 4.88 5.16 8.42
90 90 90
Li 0.000 0.000 0.786
Li 0.000 0.500 0.180
Li 0.500 0.500 0.286
Li 0.500 0.000 0.680
Mn 0.000 0.000 0.429
Mn 0.000 0.500 0.594
Mn 0.500 0.500 0.929
Mn 0.500 0.000 0.094
O 0.183 0.817 0.586
O 0.317 0.317 0.086
O 0.683 0.683 0.086
O 0.817 0.183 0.586
F 0.764 0.650 0.414
F 0.773 0.168 0.256
F 0.727 ... |
Below is a description of a material. | The chemical formula is: Be2TlSb.
The XRD pattern shows main peaks at: 13.2°(0.1), 25.4°(1.0), 26.5°(0.44), 28.7°(0.11), 36.2°(0.48), 37.1°(0.76), 45.4°(0.41), 52.1°(0.16), 54.7°(0.06), 58.8°(0.19), 59.4°(0.19), 61.2°(0.2), 65.7°(0.31), 67.3°(0.13), 76.8°(0.05), 78.9°(0.09), 83.0°(0.08), 84.5°(0.17), 88.0°(0.08), 88.5°... | JVASP-69479 | 3.51 3.51 6.72
90 90 90
Be 0.000 0.000 0.841
Be 0.000 0.000 0.159
Tl 0.500 0.500 0.500
Sb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Dy2Si5Rh3.
The XRD pattern shows main peaks at: 23.3°(0.09), 23.8°(0.12), 24.4°(0.24), 28.4°(0.09), 30.3°(0.23), 31.3°(0.22), 33.9°(0.12), 34.6°(0.51), 35.6°(1.0), 37.1°(0.15), 41.4°(0.08), 44.1°(0.54), 51.1°(0.1), 56.7°(0.11), 57.2°(0.12), 59.3°(0.11), 63.1°(0.07), 65.3°(0.18), 67.2°(0.05), 75... | JVASP-119021 | 8.11 8.11 5.72
70 70 93
Dy 0.866 0.599 0.763
Dy 0.401 0.134 0.737
Dy 0.134 0.401 0.237
Dy 0.599 0.866 0.263
Si 0.224 0.776 0.250
Si 0.776 0.224 0.750
Si 0.489 0.511 0.250
Si 0.511 0.489 0.750
Si 0.788 0.212 0.250
Si 0.266 0.058 0.338
Si 0.942 0.734 0.162
Si 0.734 0.942 0.662
Si 0.058 0.266 0.838
Si 0.212 0.788 0.750
Rh... |
Below is a description of a material. | The chemical formula is: BaLiF3.
The XRD pattern shows main peaks at: 22.2°(1.0), 31.6°(0.96), 38.9°(0.98), 45.2°(0.49), 50.9°(0.44), 56.2°(0.42), 65.9°(0.31), 70.5°(0.22), 74.9°(0.19), 79.2°(0.28), 83.5°(0.1), 87.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-58243 | 4.01 4.01 4.01
90 90 90
Ba 0.000 0.000 0.000
Li 0.500 0.500 0.500
F 0.000 0.500 0.500
F 0.500 0.500 0.000
F 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Er3Ru.
The XRD pattern shows main peaks at: 9.4°(0.06), 28.4°(0.19), 30.5°(0.59), 34.7°(1.0), 38.2°(0.06), 41.0°(0.08), 48.6°(0.3), 51.2°(0.31), 57.2°(0.07), 59.6°(0.15), 60.8°(0.09), 63.4°(0.17), 65.7°(0.07), 73.3°(0.09), 83.4°(0.08), 85.7°(0.15).
Generate atomic structure description with lat... | JVASP-123243 | 3.57 3.57 9.43
90 90 120
Er 0.333 0.667 0.192
Er 0.000 0.000 0.500
Er 0.667 0.333 0.808
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: VOF.
The XRD pattern shows main peaks at: 19.8°(0.26), 29.7°(1.0), 32.7°(0.97), 35.4°(0.18), 40.3°(0.17), 43.1°(0.27), 47.3°(0.57), 52.8°(0.59), 54.7°(0.1), 55.1°(0.16), 62.1°(0.45), 63.5°(0.25), 65.2°(0.13), 68.5°(0.11), 81.0°(0.07).
Generate atomic structure description with lattice lengths, ... | JVASP-146273 | 6.13 5.82 5.13
67 61 50
V 0.700 0.300 0.700
V 0.950 0.550 0.950
V 0.300 0.700 0.300
V 0.550 0.950 0.550
O 0.365 0.365 0.635
O 0.635 0.635 0.365
O 0.615 0.615 0.885
O 0.885 0.885 0.615
F 0.625 0.125 0.125
F 0.125 0.625 0.125
F 0.125 0.125 0.125
F 0.125 0.125 0.625 |
Below is a description of a material. | The chemical formula is: La3Pm.
The XRD pattern shows main peaks at: 29.7°(1.0), 34.4°(0.53), 49.4°(0.38), 58.7°(0.46), 61.6°(0.13), 72.5°(0.06), 80.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169701 | 6.39 6.39 6.39
131 131 70
La 0.500 0.500 0.000
La 0.750 0.250 0.500
La 0.250 0.750 0.500
Pm 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NaCrO2.
The XRD pattern shows main peaks at: 16.2°(0.64), 32.7°(0.16), 36.8°(0.1), 38.1°(0.27), 42.7°(1.0), 53.9°(0.09), 58.5°(0.34), 65.5°(0.25), 68.7°(0.11), 81.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22671 | 5.71 5.71 5.71
28 28 28
Na 0.500 0.500 0.500
Cr 0.000 0.000 0.000
O 0.264 0.264 0.264
O 0.736 0.736 0.736 |
Below is a description of a material. | The chemical formula is: LiPdO3.
The XRD pattern shows main peaks at: 22.7°(1.0), 32.4°(0.47), 39.9°(0.06), 46.4°(0.26), 52.3°(0.37), 57.7°(0.21), 67.7°(0.14), 72.5°(0.16), 77.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179522 | 3.91 3.91 3.91
90 90 90
Li 0.000 0.000 0.000
Pd 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: K4BaU3O12.
The XRD pattern shows main peaks at: 20.0°(0.75), 28.4°(1.0), 35.0°(0.1), 40.6°(0.29), 45.7°(0.36), 50.3°(0.39), 58.8°(0.19), 62.8°(0.17), 66.6°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-55514 | 7.69 7.69 7.69
109 109 109
K 0.500 0.500 0.500
K 0.500 0.000 -0.000
K -0.000 0.500 0.000
K 0.000 0.000 0.500
Ba 0.000 0.000 0.000
U -0.000 0.500 0.500
U 0.500 0.500 -0.000
U 0.500 0.000 0.500
O 0.717 0.717 -0.000
O 0.717 -0.000 0.717
O 0.500 0.250 0.750
O 0.283 0.283 0.000
O -0.000 0.717 0.717
O 0.500 0.750 0.250
O 0.7... |
Below is a description of a material. | The chemical formula is: ArZn.
The XRD pattern shows main peaks at: 13.3°(0.15), 26.8°(0.41), 30.9°(0.24), 33.8°(1.0), 41.4°(0.24), 52.0°(0.28), 55.1°(0.14), 62.3°(0.18), 64.7°(0.06), 66.2°(0.12), 79.2°(0.1), 81.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126712 | 3.34 3.34 6.65
90 90 120
Ar 0.667 0.333 0.750
Zn 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: NbCoS4.
The XRD pattern shows main peaks at: 15.1°(1.0), 31.0°(0.12), 35.0°(0.98), 43.5°(0.23), 44.6°(0.21), 45.8°(0.1), 54.5°(0.1), 56.3°(0.19), 58.2°(0.06), 58.8°(0.06), 63.4°(0.06), 66.4°(0.09), 72.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-179289 | 6.82 6.82 5.59
116 116 28
Nb 0.500 0.500 0.500
Co 0.000 0.000 0.000
S 0.872 0.872 0.179
S 0.619 0.619 0.269
S 0.381 0.381 0.731
S 0.128 0.128 0.821 |
Below is a description of a material. | The chemical formula is: Ba2YCu3O8.
The XRD pattern shows main peaks at: 22.7°(0.06), 32.6°(1.0), 40.1°(0.14), 46.4°(0.34), 57.9°(0.39), 67.7°(0.1), 77.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145725 | 3.92 3.92 11.53
90 90 90
Ba 0.500 0.500 0.171
Ba 0.500 0.500 0.829
Y 0.500 0.500 0.500
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.347
Cu 0.000 0.000 0.653
O 0.500 0.000 0.379
O 0.500 0.000 0.621
O 0.000 0.500 0.379
O 0.000 0.500 0.621
O 0.000 0.000 0.173
O 0.000 0.000 0.827
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: AcCu3.
The XRD pattern shows main peaks at: 20.5°(0.38), 29.1°(0.33), 35.9°(1.0), 41.7°(0.47), 46.8°(0.18), 51.6°(0.14), 60.4°(0.33), 64.5°(0.09), 68.4°(0.07), 72.3°(0.36), 76.0°(0.11), 83.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126948 | 4.34 4.34 4.34
90 90 90
Ac 0.000 0.000 0.000
Cu 0.000 0.500 0.500
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Nb3Sb2Te5.
The XRD pattern shows main peaks at: 28.4°(0.35), 31.1°(0.49), 33.7°(0.53), 38.4°(1.0), 40.5°(0.14), 44.6°(0.17), 52.0°(0.14), 55.4°(0.21), 69.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-56253 | 8.62 8.62 8.62
109 109 109
Nb 0.000 0.343 0.343
Nb 0.343 0.000 0.343
Nb 0.657 -0.000 0.657
Nb 0.657 0.657 -0.000
Nb 0.343 0.343 0.000
Nb -0.000 0.657 0.657
Sb 0.668 0.668 0.668
Sb 0.000 0.000 0.332
Sb 0.332 -0.000 -0.000
Sb -0.000 0.332 0.000
Te 0.250 0.500 0.750
Te 0.326 0.326 0.326
Te 0.250 0.750 0.500
Te 0.000 0.674... |
Below is a description of a material. | The chemical formula is: PaSnAu2.
The XRD pattern shows main peaks at: 35.9°(1.0), 51.7°(0.18), 64.6°(0.4), 76.2°(0.12), 87.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79863 | 5.00 5.00 5.00
60 60 60
Pa 0.250 0.250 0.250
Sn 0.750 0.750 0.750
Au 0.500 0.500 0.500
Au 1.000 1.000 1.000 |
Below is a description of a material. | The chemical formula is: V3Ge.
The XRD pattern shows main peaks at: 26.5°(0.1), 37.8°(0.49), 42.5°(0.87), 46.8°(1.0), 71.5°(0.16), 74.6°(0.46), 80.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19630 | 4.76 4.76 4.76
90 90 90
V 0.500 0.250 0.000
V 0.500 0.750 0.000
V 0.250 0.000 0.500
V 0.750 0.000 0.500
V 0.000 0.500 0.250
V 0.000 0.500 0.750
Ge 0.500 0.500 0.500
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaAsP.
The XRD pattern shows main peaks at: 22.7°(0.19), 29.9°(1.0), 39.0°(0.12), 39.8°(0.36), 45.6°(0.07), 50.6°(0.22), 57.0°(0.24), 65.1°(0.1), 66.2°(0.2), 72.3°(0.06), 79.1°(0.06), 85.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179680 | 4.53 4.53 4.61
90 90 120
Ba 0.000 -0.000 0.000
As 0.333 0.667 0.500
P 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: BaMg6Co.
The XRD pattern shows main peaks at: 11.7°(0.17), 15.5°(1.0), 23.1°(0.54), 25.3°(0.39), 28.9°(0.13), 30.4°(0.9), 31.0°(0.4), 31.3°(0.42), 33.0°(0.45), 35.6°(0.17), 37.4°(0.72), 38.8°(0.13), 40.4°(0.28), 42.9°(0.28), 43.6°(0.14), 44.4°(0.13), 49.1°(0.14), 52.1°(0.26), 53.1°(0.24), 60.7°... | JVASP-94242 | 8.17 8.17 4.46
90 90 135
Ba 0.276 0.224 0.750
Mg 0.210 0.797 0.250
Mg 0.703 0.290 0.250
Mg 0.681 0.819 0.250
Mg 0.318 0.661 0.750
Mg 0.839 0.182 0.750
Mg 0.871 0.629 0.750
Co 0.102 0.398 0.250 |
Below is a description of a material. | The chemical formula is: Mg6AlCd.
The XRD pattern shows main peaks at: 16.4°(0.49), 17.2°(0.17), 23.9°(0.48), 28.6°(0.12), 33.3°(0.23), 34.8°(0.34), 37.7°(1.0), 38.7°(0.13), 44.4°(0.05), 45.7°(0.06), 47.9°(0.08), 48.9°(0.19), 59.2°(0.13), 64.3°(0.21), 70.6°(0.16), 72.1°(0.06), 72.6°(0.1).
Generate atomic structure desc... | JVASP-94746 | 6.24 6.24 5.15
90 90 120
Mg 0.164 0.839 0.250
Mg 0.661 0.336 0.250
Mg 0.666 0.834 0.250
Mg 0.335 0.658 0.750
Mg 0.842 0.165 0.750
Mg 0.834 0.666 0.750
Al 0.158 0.342 0.250
Cd 0.340 0.160 0.750 |
Below is a description of a material. | The chemical formula is: Ti5MnS10.
The XRD pattern shows main peaks at: 3.1°(0.78), 6.1°(0.2), 9.2°(0.08), 15.4°(0.34), 30.2°(0.09), 34.0°(1.0), 53.6°(0.38), 56.1°(0.06), 65.0°(0.12), 89.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140831 | 3.42 3.42 28.86
90 90 59
Ti 0.000 0.000 0.995
Ti -0.000 -0.000 0.205
Ti 0.000 0.000 0.402
Ti -0.000 0.000 0.600
Ti -0.000 -0.000 0.798
Mn -0.000 -0.000 0.100
S 0.667 0.667 0.049
S 0.667 0.667 0.253
S 0.667 0.667 0.451
S 0.667 0.667 0.649
S 0.667 0.667 0.848
S 0.333 0.333 0.151
S 0.333 0.333 0.352
S 0.333 0.333 0.551
S ... |
Below is a description of a material. | The chemical formula is: NbCo2Cu.
The XRD pattern shows main peaks at: 43.7°(1.0), 63.5°(0.15), 80.3°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161112 | 4.14 4.14 4.14
60 60 60
Nb 0.750 0.750 0.750
Co 0.000 0.000 0.000
Co 0.500 0.500 0.500
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TiCoIr2.
The XRD pattern shows main peaks at: 29.5°(0.39), 42.2°(1.0), 52.3°(0.11), 61.2°(0.16), 69.4°(0.15), 77.2°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183930 | 4.28 4.28 4.28
60 60 60
Ti -0.000 0.000 -0.000
Co 0.500 0.500 0.500
Ir 0.750 0.750 0.750
Ir 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: La2CuO4.
The XRD pattern shows main peaks at: 24.4°(0.21), 27.0°(0.12), 31.1°(1.0), 33.4°(0.59), 41.0°(0.1), 41.6°(0.22), 43.4°(0.26), 47.9°(0.32), 53.8°(0.11), 54.2°(0.11), 58.2°(0.35), 64.8°(0.1), 70.1°(0.09), 79.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-7907 | 3.80 3.80 7.13
105 105 90
La 0.639 0.639 0.277
La 0.361 0.361 0.723
Cu 0.000 0.000 0.000
O 0.815 0.815 0.630
O 0.185 0.185 0.370
O 0.000 0.500 0.000
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YPHRu.
The XRD pattern shows main peaks at: 12.3°(0.78), 24.7°(0.07), 25.5°(0.29), 33.5°(0.65), 34.1°(1.0), 37.5°(0.25), 40.6°(0.89), 45.4°(0.6), 47.2°(0.1), 52.8°(0.08), 56.0°(0.13), 57.6°(0.26), 60.3°(0.27), 61.0°(0.27), 66.2°(0.19), 73.8°(0.07), 74.9°(0.11), 76.6°(0.18), 78.6°(0.12), 80.6°(0... | JVASP-188919 | 3.99 3.99 7.20
90 90 90
Y 0.500 0.000 0.662
Y 0.000 0.500 0.338
P -0.000 0.500 0.827
P 0.500 -0.000 0.173
H 0.000 -0.000 0.500
H 0.500 0.500 0.500
Ru 0.500 0.500 0.000
Ru 0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrInHg2.
The XRD pattern shows main peaks at: 23.5°(0.12), 33.4°(1.0), 48.0°(0.19), 54.1°(0.06), 59.8°(0.39), 70.2°(0.11), 80.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40282 | 5.36 5.36 5.36
60 60 60
Sr 0.750 0.750 0.750
In 0.250 0.250 0.250
Hg 0.000 0.000 0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Te2MoW2Se2S2.
The XRD pattern shows main peaks at: 3.3°(1.0), 6.7°(0.29), 10.0°(0.05), 13.4°(0.11), 30.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28537 | 3.35 3.35 26.44
90 90 120
Te 0.667 0.334 0.524
Te 0.667 0.335 0.668
Mo 0.332 0.664 0.103
W 0.334 0.668 0.596
W 0.668 0.335 0.342
Se 0.665 0.329 0.040
Se 0.666 0.332 0.166
S 0.334 0.669 0.399
S 0.334 0.668 0.284 |
Below is a description of a material. | The chemical formula is: MgZn5N4.
The XRD pattern shows main peaks at: 18.0°(0.12), 22.4°(0.07), 24.2°(0.12), 26.9°(0.4), 33.2°(0.06), 34.8°(1.0), 36.3°(0.65), 41.0°(0.97), 45.7°(0.18), 49.8°(0.26), 52.4°(0.74), 55.5°(0.26), 64.3°(0.18), 68.1°(0.17), 68.5°(0.18), 71.3°(0.36), 72.8°(0.26), 75.0°(0.06), 77.0°(0.08), 88.4... | JVASP-112733 | 7.36 6.62 4.95
90 90 90
Mg 0.750 0.250 0.724
Mg 0.250 0.750 0.276
Zn 0.250 0.250 0.264
Zn 0.750 0.750 0.736
Zn 0.432 0.000 0.748
Zn 0.068 0.500 0.748
Zn 0.068 0.000 0.748
Zn 0.932 -0.000 0.252
Zn 0.568 -0.000 0.252
Zn 0.932 0.500 0.252
Zn 0.568 0.500 0.252
Zn 0.432 0.500 0.748
N 0.501 0.250 0.501
N 0.750 0.002 0.961
N ... |
Below is a description of a material. | The chemical formula is: La2Fe2Si2C.
The XRD pattern shows main peaks at: 20.3°(0.12), 24.4°(0.6), 25.1°(0.35), 31.7°(0.18), 32.5°(0.53), 33.2°(0.88), 33.8°(0.28), 34.9°(1.0), 35.7°(0.31), 38.2°(0.46), 38.9°(0.12), 39.9°(0.18), 45.2°(0.38), 54.7°(0.15), 56.9°(0.24), 57.3°(0.3), 58.3°(0.12), 60.8°(0.26), 63.7°(0.23), 69... | JVASP-165904 | 4.01 5.86 6.11
72 70 69
La 0.443 0.810 0.304
La 0.557 0.190 0.696
Fe 0.811 0.299 0.079
Fe 0.189 0.701 0.921
Si 0.810 0.624 0.756
Si 0.190 0.376 0.244
C -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: KBe2Cu.
The XRD pattern shows main peaks at: 23.8°(0.17), 24.4°(0.51), 29.1°(0.63), 38.3°(1.0), 41.6°(0.36), 48.8°(0.31), 50.1°(0.11), 58.9°(0.15), 60.2°(0.12), 66.0°(0.11), 67.0°(0.16), 68.2°(0.1), 73.7°(0.24), 82.0°(0.08), 86.1°(0.08), 89.3°(0.09).
Generate atomic structure description with l... | JVASP-69790 | 4.77 4.77 4.77
125 125 80
K 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
Cu 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: K2RbRhF6.
The XRD pattern shows main peaks at: 16.9°(0.08), 19.5°(0.49), 27.7°(1.0), 39.6°(0.47), 44.5°(0.08), 49.0°(0.35), 57.3°(0.25), 64.8°(0.07), 71.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103167 | 6.44 6.44 6.44
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Rh 0.000 0.000 0.000
F 0.781 0.219 0.219
F 0.219 0.219 0.781
F 0.219 0.781 0.781
F 0.219 0.781 0.219
F 0.781 0.219 0.781
F 0.781 0.781 0.219 |
Below is a description of a material. | The chemical formula is: Zr5AlNi4.
The XRD pattern shows main peaks at: 17.5°(0.08), 27.9°(0.11), 29.6°(0.06), 35.4°(0.06), 36.9°(0.27), 39.1°(1.0), 39.8°(0.48), 45.7°(0.06), 52.7°(0.06), 53.8°(0.08), 55.3°(0.13), 57.5°(0.05), 60.1°(0.11), 61.6°(0.06), 70.3°(0.16), 73.1°(0.09), 77.3°(0.1).
Generate atomic structure des... | JVASP-163641 | 6.64 7.16 7.16
89 90 90
Zr -0.000 0.188 0.351
Zr 0.500 0.351 0.812
Zr 0.500 0.649 0.188
Zr 0.750 -0.000 0.000
Zr -0.000 0.650 0.188
Zr 0.000 0.812 0.649
Zr 0.500 0.188 0.350
Zr 0.500 0.812 0.650
Zr 0.000 0.350 0.812
Zr 0.250 -0.000 -0.000
Al 0.250 0.500 0.500
Al 0.750 0.500 0.500
Ni 0.749 0.122 0.632
Ni 0.751 0.368 0.1... |
Below is a description of a material. | The chemical formula is: RuRh.
The XRD pattern shows main peaks at: 38.1°(0.28), 41.7°(0.28), 43.6°(1.0), 57.8°(0.14), 68.9°(0.17), 83.8°(0.2), 85.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188485 | 2.73 2.73 8.66
90 90 120
Ru -0.000 -0.000 0.505
Ru 0.333 0.667 0.745
Rh 0.000 0.000 0.995
Rh 0.333 0.667 0.255 |
Below is a description of a material. | The chemical formula is: Pm2CuPt.
The XRD pattern shows main peaks at: 21.6°(0.12), 35.7°(1.0), 42.1°(0.07), 51.3°(0.2), 64.0°(0.36), 75.5°(0.12), 86.4°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40920 | 5.04 5.04 5.04
60 60 60
Pm 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Cu 0.250 0.250 0.250
Pt 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: SmZnIn.
The XRD pattern shows main peaks at: 21.8°(0.08), 24.9°(0.05), 32.7°(1.0), 38.3°(0.7), 49.1°(0.11), 51.2°(0.31), 63.9°(0.29), 65.7°(0.29), 69.2°(0.12), 82.0°(0.07), 89.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37670 | 4.70 4.70 7.42
90 90 120
Sm 0.000 0.000 0.000
Sm 0.000 0.000 0.500
Zn 0.667 0.333 0.250
Zn 0.333 0.667 0.750
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: Na3Cu2SbO6.
The XRD pattern shows main peaks at: 16.6°(1.0), 19.5°(0.11), 20.7°(0.09), 31.0°(0.2), 33.6°(0.25), 33.9°(0.23), 34.5°(0.18), 35.3°(0.36), 36.7°(0.48), 41.6°(0.69), 43.5°(0.09), 54.0°(0.11), 56.5°(0.25), 56.9°(0.24), 58.4°(0.1), 61.1°(0.07), 62.3°(0.1), 65.2°(0.08), 69.9°(0.07), 74.... | JVASP-98358 | 5.33 5.33 5.85
102 102 114
Na 0.827 0.173 0.500
Na 0.173 0.827 0.500
Na 0.500 0.500 0.500
Cu 0.333 0.667 -0.000
Cu 0.667 0.333 0.000
Sb 0.000 0.000 0.000
O 0.036 0.365 0.227
O 0.255 0.255 0.824
O 0.745 0.745 0.176
O 0.365 0.036 0.227
O 0.964 0.635 0.773
O 0.635 0.964 0.773 |
Below is a description of a material. | The chemical formula is: VCrO3.
The XRD pattern shows main peaks at: 24.5°(0.69), 33.1°(0.91), 36.5°(0.91), 38.6°(0.09), 41.5°(0.31), 50.1°(0.3), 54.2°(1.0), 63.6°(0.21), 65.7°(0.43), 70.9°(0.16), 77.5°(0.05), 82.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44915 | 4.92 5.46 8.84
68 106 116
V 0.265 0.114 0.421
V 0.771 0.612 0.923
V 0.482 0.140 0.828
V 0.727 0.886 0.578
Cr 0.984 0.642 0.327
Cr 0.015 0.359 0.673
Cr 0.517 0.861 0.171
Cr 0.235 0.389 0.080
O 0.440 0.875 0.374
O 0.063 0.627 0.126
O 0.533 0.782 0.967
O 0.031 0.285 0.467
O 0.965 0.714 0.533
O 0.035 0.969 0.780
O 0.944 0.... |
Below is a description of a material. | The chemical formula is: SmAl.
The XRD pattern shows main peaks at: 24.2°(0.59), 34.5°(1.0), 42.6°(0.18), 49.6°(0.18), 55.9°(0.23), 61.8°(0.35), 72.8°(0.11), 78.0°(0.12), 83.1°(0.16), 88.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16427 | 3.68 3.68 3.68
90 90 90
Sm 0.500 0.500 0.500
Al 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaAs.
The XRD pattern shows main peaks at: 22.7°(0.67), 27.3°(0.38), 30.3°(0.05), 38.1°(1.0), 39.8°(0.72), 46.3°(0.11), 56.3°(0.28), 62.7°(0.1), 71.1°(0.3), 77.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20344 | 7.85 7.85 5.92
90 90 120
Ca -0.000 0.682 0.000
Ca 0.318 0.318 0.000
Ca 0.682 -0.000 0.000
Ca -0.000 0.349 0.500
Ca 0.651 0.651 0.500
Ca 0.349 -0.000 0.500
As 0.000 0.000 0.715
As 0.000 0.000 0.285
As 0.333 0.667 0.778
As 0.333 0.667 0.222
As 0.667 0.333 0.222
As 0.667 0.333 0.778 |
Below is a description of a material. | The chemical formula is: Ga2NiS4.
The XRD pattern shows main peaks at: 7.3°(0.47), 14.7°(0.12), 22.1°(0.67), 28.4°(0.18), 29.3°(1.0), 32.1°(0.83), 36.3°(0.24), 41.5°(0.43), 47.5°(0.48), 50.2°(0.69), 55.5°(0.3), 59.2°(0.13), 60.9°(0.11), 71.6°(0.12).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-95014 | 3.63 3.63 12.05
89 89 119
Ga 0.333 0.667 0.217
Ga 0.667 0.333 0.783
Ni 0.000 0.000 0.500
S 0.333 0.667 0.870
S 0.667 0.333 0.130
S 0.333 0.667 0.403
S 0.667 0.333 0.597 |
Below is a description of a material. | The chemical formula is: BeVGa4.
The XRD pattern shows main peaks at: 21.4°(0.64), 24.7°(0.05), 35.3°(0.07), 41.6°(1.0), 43.6°(0.68), 50.7°(0.21), 55.7°(0.14), 67.6°(0.28), 74.6°(0.29), 78.6°(0.1), 89.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65238 | 5.09 5.09 5.09
60 60 60
Be 0.000 0.000 0.000
V 0.250 0.250 0.250
Ga 0.124 0.625 0.625
Ga 0.625 0.625 0.625
Ga 0.625 0.124 0.625
Ga 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: Be2CdCu.
The XRD pattern shows main peaks at: 15.1°(0.16), 30.4°(0.57), 31.0°(1.0), 34.7°(0.13), 44.0°(1.0), 44.5°(0.46), 54.8°(0.41), 63.3°(0.07), 64.7°(0.15), 72.2°(0.17), 73.2°(0.15), 73.5°(0.16), 80.6°(0.14), 81.6°(0.29).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-68660 | 2.88 2.88 5.88
90 90 90
Be 0.000 0.000 0.693
Be 0.000 0.000 0.307
Cd 0.500 0.500 0.000
Cu 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HeGe7.
The XRD pattern shows main peaks at: 15.2°(0.13), 21.5°(0.09), 26.4°(1.0), 43.8°(0.74), 51.9°(0.45), 63.7°(0.12), 70.2°(0.18), 80.5°(0.23), 86.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127406 | 5.84 5.84 5.84
90 90 90
He 0.500 0.500 0.500
Ge 0.757 0.757 0.757
Ge 0.500 0.000 0.000
Ge 0.757 0.243 0.243
Ge 0.000 0.500 0.000
Ge 0.243 0.757 0.243
Ge 0.000 0.000 0.500
Ge 0.243 0.243 0.757 |
Below is a description of a material. | The chemical formula is: Sr4CaCl10.
The XRD pattern shows main peaks at: 22.3°(0.75), 36.8°(1.0), 43.4°(0.29), 52.9°(0.06), 66.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-142371 | 12.91 12.91 12.91
158 148 38
Sr 0.598 0.598 0.000
Sr 0.199 0.199 0.000
Sr 0.801 0.801 0.000
Sr 0.402 0.402 0.000
Ca 0.000 0.000 0.000
Cl 0.150 0.903 0.246
Cl 0.948 0.699 0.249
Cl 0.549 0.301 0.249
Cl 0.761 0.500 0.261
Cl 0.343 0.097 0.246
Cl 0.657 0.903 0.754
Cl 0.451 0.699 0.751
Cl 0.052 0.301 0.751
Cl 0.239 0.500 0.7... |
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