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: U2SbTe.
The XRD pattern shows main peaks at: 24.3°(0.12), 28.9°(1.0), 39.8°(0.41), 42.8°(0.35), 49.9°(0.23), 55.0°(0.05), 59.9°(0.12), 65.6°(0.2), 70.0°(0.16), 72.2°(0.08), 74.3°(0.14), 85.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109667 | 7.18 7.18 7.18
36 36 36
U 0.251 0.251 0.251
U 0.749 0.749 0.749
Sb 0.000 0.000 0.000
Te 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sr2ZnCd.
The XRD pattern shows main peaks at: 26.9°(1.0), 38.1°(0.36), 38.8°(0.36), 46.6°(0.07), 47.8°(0.18), 55.4°(0.08), 62.2°(0.1), 63.2°(0.1), 69.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81355 | 13.24 10.42 10.42
25 18 18
Sr 0.731 0.015 0.015
Sr 0.269 -0.015 -0.015
Zn 0.000 0.000 0.000
Cd 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: MgPd2Au.
The XRD pattern shows main peaks at: 20.8°(0.55), 31.7°(0.31), 32.7°(0.19), 33.7°(0.66), 37.1°(1.0), 38.5°(0.45), 40.7°(0.15), 51.0°(0.79), 52.1°(0.38), 65.9°(0.08), 68.7°(0.15), 76.1°(0.11), 78.8°(0.26), 88.7°(0.17).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-79682 | 10.63 5.98 5.98
46 27 27
Mg 0.000 0.000 0.000
Pd 0.756 -0.000 -0.000
Pd 0.244 0.000 0.000
Au 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: VRh3.
The XRD pattern shows main peaks at: 28.1°(0.08), 38.3°(0.23), 41.9°(0.25), 43.9°(1.0), 58.1°(0.14), 69.3°(0.16), 77.9°(0.15), 84.4°(0.19), 85.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40039 | 5.42 5.42 4.31
90 90 120
V 0.333 0.667 0.250
V 0.667 0.333 0.750
Rh 0.665 0.832 0.750
Rh 0.168 0.335 0.750
Rh 0.168 0.832 0.750
Rh 0.335 0.168 0.250
Rh 0.832 0.665 0.250
Rh 0.832 0.168 0.250 |
Below is a description of a material. | The chemical formula is: CaCu3Sn4O12.
The XRD pattern shows main peaks at: 22.9°(0.15), 32.7°(1.0), 46.9°(0.25), 58.3°(0.49), 68.5°(0.13), 78.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91249 | 6.71 6.71 6.71
109 109 109
Ca 0.000 0.000 0.000
Cu 0.500 0.000 0.500
Cu 0.000 0.500 0.500
Cu 0.500 0.500 0.000
Sn 0.500 0.000 -0.000
Sn 0.000 0.500 0.000
Sn 0.500 0.500 0.500
Sn 0.000 0.000 0.500
O 0.307 0.137 0.831
O 0.863 0.169 0.693
O 0.831 0.307 0.137
O 0.524 0.831 0.693
O 0.693 0.863 0.169
O 0.137 0.831 0.307
O 0.... |
Below is a description of a material. | The chemical formula is: MgF2.
The XRD pattern shows main peaks at: 21.7°(1.0), 44.3°(0.11), 48.6°(0.27), 53.8°(0.39), 67.8°(0.17), 88.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-138407 | 3.75 3.75 4.09
90 90 119
Mg 0.000 0.000 0.000
F 0.333 0.667 0.000
F 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: MgV4S8.
The XRD pattern shows main peaks at: 15.8°(0.44), 30.4°(0.11), 36.9°(1.0), 53.2°(0.44), 66.4°(0.15), 78.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10817 | 6.88 6.90 6.90
60 59 59
Mg 0.500 0.000 0.000
V 0.000 0.500 0.500
V 0.500 0.500 -0.000
V 0.500 0.500 0.500
V 0.500 0.000 0.500
S 0.248 0.255 0.255
S 0.248 0.255 0.742
S 0.248 0.742 0.255
S 0.739 0.254 0.254
S 0.261 0.746 0.746
S 0.752 0.745 0.258
S 0.752 0.258 0.745
S 0.752 0.745 0.745 |
Below is a description of a material. | The chemical formula is: LuCu3S3.
The XRD pattern shows main peaks at: 4.6°(0.78), 9.3°(0.11), 14.0°(0.22), 27.3°(0.23), 28.5°(0.39), 30.4°(1.0), 32.9°(0.22), 35.9°(0.41), 47.4°(0.69), 57.4°(0.16), 60.9°(0.08), 88.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117207 | 3.83 3.83 19.01
90 90 120
Lu 0.000 0.000 0.172
Lu 0.000 0.000 0.828
Cu 0.667 0.333 0.955
Cu 0.667 0.333 0.562
Cu 0.667 0.333 0.299
Cu 0.333 0.667 0.045
Cu 0.333 0.667 0.701
Cu 0.333 0.667 0.438
S 0.667 0.333 0.085
S 0.667 0.333 0.751
S 0.667 0.333 0.417
S 0.333 0.667 0.915
S 0.333 0.667 0.583
S 0.333 0.667 0.249 |
Below is a description of a material. | The chemical formula is: Bi4Te3.
The XRD pattern shows main peaks at: 18.7°(0.08), 27.1°(1.0), 37.4°(0.38), 40.0°(0.39), 49.0°(0.21), 65.0°(0.17), 72.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18487 | 14.46 14.46 14.46
17 17 17
Bi 0.286 0.286 0.286
Bi 0.714 0.714 0.714
Bi 0.147 0.147 0.147
Bi 0.853 0.853 0.853
Te 0.000 0.000 0.000
Te 0.579 0.579 0.579
Te 0.421 0.421 0.421 |
Below is a description of a material. | The chemical formula is: LiMnTeO.
The XRD pattern shows main peaks at: 13.7°(0.43), 20.2°(1.0), 27.6°(0.14), 28.4°(0.2), 29.9°(0.14), 32.2°(0.99), 37.4°(0.57), 39.2°(0.46), 41.1°(0.57), 44.6°(0.15), 47.7°(0.11), 50.8°(0.14), 51.7°(0.24), 54.5°(0.23), 55.2°(0.14), 56.9°(0.09), 67.3°(0.24), 69.3°(0.09), 71.2°(0.17), 74.7... | JVASP-159894 | 3.60 6.47 5.98
90 90 90
Li 0.000 0.301 0.185
Li 0.000 0.699 0.685
Mn 0.500 0.000 0.435
Mn 0.500 0.000 0.935
Te 0.000 0.746 0.185
Te 0.000 0.254 0.685
O 0.500 0.182 0.185
O 0.500 0.818 0.685 |
Below is a description of a material. | The chemical formula is: HgPd3.
The XRD pattern shows main peaks at: 24.6°(0.09), 38.5°(1.0), 44.6°(0.31), 45.1°(0.16), 65.3°(0.22), 78.2°(0.25), 78.8°(0.12), 82.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-175984 | 4.94 4.94 4.94
131 131 71
Hg -0.000 0.000 -0.000
Pd 0.750 0.250 0.500
Pd 0.250 0.750 0.500
Pd 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: ClF.
The XRD pattern shows main peaks at: 14.7°(0.05), 27.9°(0.15), 28.7°(1.0), 29.6°(0.36), 33.1°(0.55), 35.7°(0.07), 37.4°(0.22), 38.1°(0.52), 43.7°(0.19), 50.1°(0.06), 50.6°(0.13), 52.6°(0.12), 55.9°(0.13), 57.1°(0.19), 60.9°(0.06), 68.1°(0.09), 69.6°(0.11).
Generate atomic structure descrip... | JVASP-4083 | 6.23 3.78 6.45
90 104 90
Cl 0.839 0.499 0.208
Cl 0.161 0.999 0.292
Cl 0.161 0.501 0.792
Cl 0.839 0.001 0.708
F 0.620 0.218 0.151
F 0.380 0.718 0.349
F 0.380 0.782 0.849
F 0.620 0.282 0.651 |
Below is a description of a material. | The chemical formula is: Te2MoW3Se4S2.
The XRD pattern shows main peaks at: 2.2°(1.0), 11.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28640 | 3.35 3.35 39.53
89 90 120
Te 0.667 0.333 0.421
Te 0.667 0.333 0.518
Mo 0.333 0.667 0.094
W 0.333 0.667 0.470
W 0.667 0.333 0.281
W 0.667 0.333 0.658
Se 0.333 0.667 0.323
Se 0.333 0.667 0.701
Se 0.333 0.667 0.239
Se 0.333 0.667 0.616
S 0.667 0.333 0.056
S 0.667 0.333 0.132 |
Below is a description of a material. | The chemical formula is: MgCoH3.
The XRD pattern shows main peaks at: 27.1°(0.27), 38.7°(1.0), 47.9°(0.05), 55.9°(0.17), 63.2°(0.07), 70.1°(0.33), 83.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-182846 | 3.29 3.29 3.29
90 90 90
Mg 0.000 0.000 0.000
Co 0.500 0.500 0.500
H 0.500 0.500 0.000
H 0.500 0.000 0.500
H 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TeO3.
The XRD pattern shows main peaks at: 16.0°(0.66), 27.4°(0.15), 28.6°(1.0), 31.9°(0.07), 32.4°(0.12), 36.8°(0.2), 48.4°(0.23), 49.9°(0.2), 51.3°(0.21), 57.2°(0.13), 59.5°(0.12), 72.0°(0.06), 78.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-8307 | 3.76 3.76 11.04
90 90 119
Te 0.667 0.333 0.750
Te 0.333 0.667 0.250
O 0.333 0.667 0.413
O 0.667 0.333 0.913
O 0.667 0.333 0.587
O 0.333 0.667 0.087
O 0.000 0.000 0.250
O 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: ZrF4.
The XRD pattern shows main peaks at: 16.5°(0.11), 19.5°(0.12), 22.9°(1.0), 23.4°(0.26), 24.4°(0.26), 28.1°(0.26), 29.1°(0.25), 32.2°(0.15), 33.4°(0.1), 33.9°(0.12), 45.4°(0.11), 45.8°(0.15), 46.7°(0.14), 47.4°(0.12), 47.9°(0.09), 49.3°(0.15), 50.1°(0.19), 51.8°(0.2), 52.7°(0.17), 54.6°(0.... | JVASP-168292 | 5.59 5.64 8.02
90 106 90
Zr 0.788 0.330 0.330
Zr 0.212 0.830 0.170
Zr 0.212 0.670 0.670
Zr 0.788 0.170 0.830
F 0.143 0.341 0.523
F 0.857 0.841 0.977
F 0.857 0.659 0.477
F 0.143 0.159 0.023
F 0.001 0.538 0.207
F 0.999 0.038 0.293
F 0.999 0.462 0.793
F 0.001 0.962 0.707
F 0.478 0.536 0.232
F 0.522 0.036 0.268
F 0.522 0.4... |
Below is a description of a material. | The chemical formula is: Ti3TlH.
The XRD pattern shows main peaks at: 21.3°(0.56), 30.3°(0.48), 37.3°(1.0), 43.3°(0.5), 48.7°(0.28), 53.7°(0.21), 62.9°(0.31), 67.2°(0.14), 71.4°(0.1), 75.5°(0.35), 79.5°(0.1), 83.4°(0.07), 87.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-193593 | 4.18 4.18 4.18
90 90 90
H 0.500 0.500 0.500
Tl 0.000 0.000 0.000
Ti 0.500 0.000 0.500
Ti 0.000 0.500 0.500
Ti 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: YZnSn2.
The XRD pattern shows main peaks at: 27.2°(0.17), 30.3°(0.11), 34.3°(1.0), 36.5°(0.12), 41.3°(0.38), 42.1°(0.06), 50.2°(0.11), 50.9°(0.05), 55.3°(0.05), 56.3°(0.14), 59.9°(0.12), 70.8°(0.25), 72.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-168050 | 4.37 4.37 9.84
90 90 90
Y 0.750 0.750 0.748
Y 0.250 0.250 0.252
Zn 0.750 0.250 0.500
Zn 0.250 0.750 0.500
Sn 0.750 0.250 0.000
Sn 0.250 0.750 0.000
Sn 0.750 0.750 0.316
Sn 0.250 0.250 0.684 |
Below is a description of a material. | The chemical formula is: Mg2BiPO6.
The XRD pattern shows main peaks at: 13.5°(0.93), 21.5°(0.23), 22.3°(0.4), 22.7°(0.31), 30.2°(1.0), 32.0°(0.85), 33.7°(0.19), 36.4°(0.23), 37.8°(0.16), 39.3°(0.12), 41.0°(0.1), 44.8°(0.12), 49.5°(0.22), 51.8°(0.17), 52.7°(0.21), 57.8°(0.18), 59.2°(0.15), 63.2°(0.16), 66.4°(0.13), 69.4... | JVASP-34456 | 5.33 7.16 7.16
113 90 90
Mg 0.250 0.901 0.709
Mg 0.250 0.291 0.099
Mg 0.750 0.099 0.291
Mg 0.750 0.709 0.901
Bi 0.750 0.599 0.401
Bi 0.250 0.401 0.599
P 0.250 0.802 0.198
P 0.750 0.198 0.802
O 0.750 0.432 0.894
O 0.008 0.876 0.124
O 0.500 0.673 0.673
O 0.000 0.673 0.673
O 0.250 0.568 0.106
O 0.508 0.124 0.876
O 0.750 0... |
Below is a description of a material. | The chemical formula is: CaTiO2.
The XRD pattern shows main peaks at: 10.7°(0.26), 21.4°(0.12), 21.9°(0.08), 25.3°(0.07), 29.3°(0.07), 32.3°(0.47), 33.2°(0.24), 33.9°(0.15), 35.3°(0.19), 36.3°(0.31), 39.7°(1.0), 41.2°(0.18), 43.0°(0.18), 49.6°(0.08), 51.7°(0.19), 53.1°(0.22), 54.4°(0.22), 61.5°(0.17), 64.9°(0.11), 85.6... | JVASP-9254 | 3.01 8.29 8.33
95 89 100
Ca 0.731 0.962 0.327
Ca 0.269 0.038 0.673
Ca 0.876 0.253 0.060
Ca 0.124 0.747 0.940
Ti 0.584 0.668 0.597
Ti 0.050 0.601 0.278
Ti 0.950 0.399 0.722
Ti 0.416 0.332 0.403
O 0.852 0.204 0.533
O 0.530 0.559 0.805
O 0.470 0.441 0.195
O 0.148 0.796 0.467
O 0.687 0.873 0.775
O 0.618 0.736 0.159
O 0.313... |
Below is a description of a material. | The chemical formula is: PtO.
The XRD pattern shows main peaks at: 33.1°(1.0), 33.5°(0.21), 40.6°(0.26), 53.6°(0.31), 58.8°(0.12), 59.6°(0.2), 69.1°(0.26), 84.6°(0.07), 88.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15996 | 3.14 3.14 5.35
90 90 90
Pt 0.000 0.500 0.500
Pt 0.500 0.000 0.000
O 0.000 0.000 0.750
O 0.000 0.000 0.250 |
Below is a description of a material. | The chemical formula is: Bi4Se3N2.
The XRD pattern shows main peaks at: 13.6°(0.12), 21.0°(0.11), 24.9°(0.63), 25.9°(0.7), 27.9°(0.79), 30.7°(1.0), 33.9°(0.22), 36.2°(0.17), 37.8°(0.57), 38.2°(0.3), 44.5°(0.32), 45.0°(0.29), 45.7°(0.11), 47.6°(0.12), 52.2°(0.16), 52.7°(0.15), 57.6°(0.2), 60.5°(0.17), 65.1°(0.1), 74.1°(... | JVASP-133523 | 7.15 15.75 4.03
90 90 90
Bi 0.705 0.933 0.500
Bi 0.295 0.067 0.500
Bi 0.205 0.567 0.000
Bi 0.795 0.433 0.000
Bi 0.777 0.647 0.500
Bi 0.223 0.353 0.500
Bi 0.277 0.853 0.000
Bi 0.723 0.147 0.000
Se 0.650 0.786 0.000
Se 0.350 0.214 0.000
Se 0.150 0.714 0.500
Se 0.500 0.500 0.500
Se 0.000 0.000 0.000
Se 0.850 0.286 0.500
N... |
Below is a description of a material. | The chemical formula is: ZrAlN.
The XRD pattern shows main peaks at: 16.2°(0.58), 27.3°(1.0), 28.5°(0.3), 32.0°(0.23), 33.0°(0.95), 39.9°(0.24), 43.3°(0.93), 44.0°(0.14), 50.1°(0.07), 52.6°(0.18), 56.4°(0.12), 58.0°(0.08), 58.7°(0.19), 59.1°(0.15), 64.4°(0.05), 65.9°(0.25), 66.9°(0.29), 69.3°(0.09), 76.0°(0.14), 85.8°(... | JVASP-120304 | 3.13 6.29 3.26
90 90 60
Zr -0.062 0.412 0.000
Al -0.023 -0.127 0.000
N 0.303 0.048 0.000 |
Below is a description of a material. | The chemical formula is: W2SeS3.
The XRD pattern shows main peaks at: 2.8°(1.0), 5.6°(0.36), 8.5°(0.14), 11.3°(0.05), 14.1°(0.32), 32.1°(0.08), 32.6°(0.06), 33.2°(0.07), 35.2°(0.05), 57.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173419 | 3.22 3.22 31.35
89 90 119
W 0.333 0.667 0.076
W 0.333 0.666 0.473
W 0.667 0.334 0.275
W 0.667 0.333 0.679
Se 0.333 0.667 0.734
Se 0.333 0.667 0.625
S 0.333 0.667 0.324
S 0.667 0.333 0.026
S 0.667 0.333 0.423
S 0.667 0.333 0.126
S 0.667 0.333 0.523
S 0.333 0.667 0.225 |
Below is a description of a material. | The chemical formula is: LaNdEr2.
The XRD pattern shows main peaks at: 31.4°(1.0), 45.0°(0.18), 55.9°(0.39), 65.5°(0.12), 74.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161260 | 5.70 5.70 5.70
60 60 60
La 0.250 0.250 0.250
Nd 0.750 0.750 0.750
Er 0.000 0.000 0.000
Er 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaCoO2.
The XRD pattern shows main peaks at: 17.2°(0.72), 34.9°(0.17), 36.0°(0.14), 37.4°(0.35), 42.7°(1.0), 55.2°(0.12), 60.3°(0.27), 63.7°(0.28), 71.6°(0.09), 74.7°(0.12), 79.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1858 | 5.42 5.42 5.42
31 31 31
Na 0.000 0.000 0.000
Co 0.500 0.500 0.500
O 0.230 0.230 0.230
O 0.770 0.770 0.770 |
Below is a description of a material. | The chemical formula is: ErNi2B2C.
The XRD pattern shows main peaks at: 26.8°(0.61), 34.3°(0.36), 36.3°(0.42), 40.2°(1.0), 50.8°(0.14), 52.0°(0.25), 63.8°(0.22), 65.4°(0.24), 76.7°(0.08), 86.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15671 | 3.51 3.51 5.79
107 107 90
Er 0.000 0.000 0.000
Ni 0.250 0.750 0.500
Ni 0.750 0.250 0.500
B 0.358 0.358 0.716
B 0.642 0.642 0.284
C 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: Mn2CoSi.
The XRD pattern shows main peaks at: 27.5°(0.05), 45.6°(1.0), 66.5°(0.15), 84.4°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17160 | 3.98 3.98 3.98
59 60 59
Mn 0.750 0.750 0.750
Mn 0.000 0.000 0.000
Co 0.500 0.500 0.500
Si 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PrPO4.
The XRD pattern shows main peaks at: 18.8°(0.45), 24.9°(1.0), 31.4°(0.19), 33.5°(0.67), 35.5°(0.2), 40.4°(0.2), 45.0°(0.13), 48.1°(0.2), 49.6°(0.53), 51.0°(0.13), 52.1°(0.1), 57.6°(0.12), 62.5°(0.14), 64.7°(0.1), 67.1°(0.08), 70.4°(0.14), 73.9°(0.13), 81.4°(0.08), 84.8°(0.11), 86.8°(0.12... | JVASP-152380 | 5.96 5.96 5.96
106 106 116
Pr 0.875 0.125 0.750
Pr 0.125 0.875 0.250
P 0.625 0.375 0.250
P 0.375 0.625 0.750
O 0.302 0.223 0.079
O 0.644 0.223 0.421
O 0.223 0.644 0.921
O 0.223 0.302 0.579
O 0.356 0.777 0.579
O 0.698 0.777 0.921
O 0.777 0.356 0.079
O 0.777 0.698 0.421 |
Below is a description of a material. | The chemical formula is: Rb2AlHgF6.
The XRD pattern shows main peaks at: 17.5°(0.3), 20.2°(0.08), 28.8°(1.0), 33.9°(0.31), 41.1°(0.33), 51.0°(0.38), 59.6°(0.21), 82.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102876 | 6.21 6.21 6.21
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Al 0.000 0.000 0.000
Hg 0.500 0.500 0.500
F 0.791 0.209 0.209
F 0.209 0.209 0.791
F 0.209 0.791 0.791
F 0.209 0.791 0.209
F 0.791 0.209 0.791
F 0.791 0.791 0.209 |
Below is a description of a material. | The chemical formula is: SrZn2Si2.
The XRD pattern shows main peaks at: 17.4°(0.06), 22.1°(0.11), 33.3°(0.28), 33.8°(1.0), 35.2°(0.13), 41.2°(0.46), 46.1°(0.09), 49.2°(0.11), 54.0°(0.15), 55.3°(0.13), 59.7°(0.15), 62.3°(0.13), 66.1°(0.1), 70.4°(0.24), 71.2°(0.06), 88.7°(0.09).
Generate atomic structure description with... | JVASP-156052 | 5.97 5.97 5.97
136 136 62
Sr 0.000 0.000 0.000
Zn 0.750 0.250 0.500
Zn 0.250 0.750 0.500
Si 0.382 0.382 0.000
Si 0.618 0.618 -0.000 |
Below is a description of a material. | The chemical formula is: LiZr2N3.
The XRD pattern shows main peaks at: 15.5°(0.67), 25.5°(0.75), 27.0°(0.75), 31.3°(0.14), 33.9°(1.0), 37.5°(0.07), 40.9°(0.33), 41.8°(0.1), 44.0°(0.06), 46.8°(0.14), 47.8°(0.5), 49.7°(0.26), 52.4°(0.07), 55.8°(0.07), 59.9°(0.19), 62.3°(0.13), 64.6°(0.36), 69.1°(0.08), 70.0°(0.13), 80.0°... | JVASP-162597 | 6.59 6.60 4.41
90 90 120
Li -0.000 0.634 0.431
Li 0.000 0.366 0.931
Zr 0.317 0.337 0.431
Zr 0.683 0.020 0.431
Zr 0.683 0.663 0.931
Zr 0.317 0.980 0.931
N 0.362 0.331 0.931
N 0.638 0.968 0.931
N 0.638 0.669 0.431
N 0.362 0.032 0.431
N 0.000 0.684 0.931
N -0.000 0.316 0.431 |
Below is a description of a material. | The chemical formula is: Sc3Zn2Ga.
The XRD pattern shows main peaks at: 26.7°(0.07), 38.2°(1.0), 55.1°(0.11), 69.0°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191844 | 3.33 3.33 10.03
90 90 90
Sc -0.000 -0.000 0.000
Sc -0.000 -0.000 0.669
Sc 0.000 0.000 0.331
Zn 0.500 0.500 0.837
Zn 0.500 0.500 0.163
Ga 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TaBeV2.
The XRD pattern shows main peaks at: 15.7°(0.63), 29.0°(0.54), 31.7°(0.24), 33.1°(0.62), 41.4°(0.63), 43.4°(1.0), 44.5°(0.19), 48.3°(0.07), 53.0°(0.21), 57.3°(0.08), 60.0°(0.21), 62.4°(0.08), 65.5°(0.12), 68.0°(0.11), 69.4°(0.1), 70.3°(0.13), 73.8°(0.09), 76.9°(0.37), 80.5°(0.07), 81.1°... | JVASP-73870 | 3.08 3.08 5.65
90 90 90
Ta 0.500 0.500 0.740
Be 0.000 0.000 0.480
V 0.000 0.000 0.019
V 0.500 0.500 0.261 |
Below is a description of a material. | The chemical formula is: BeGePb2.
The XRD pattern shows main peaks at: 10.9°(0.27), 22.0°(0.08), 28.5°(1.0), 33.2°(0.35), 34.4°(0.83), 37.4°(0.54), 39.1°(0.06), 43.8°(0.06), 50.9°(0.39), 52.6°(0.15), 53.9°(0.2), 62.1°(0.24), 63.7°(0.17), 64.8°(0.21), 65.5°(0.26), 78.7°(0.1), 79.7°(0.06), 86.7°(0.05), 88.1°(0.15), 89.1°... | JVASP-71231 | 3.40 3.40 8.09
90 90 90
Be 0.000 0.000 0.594
Ge 0.500 0.500 0.662
Pb 0.000 0.000 0.954
Pb 0.500 0.500 0.290 |
Below is a description of a material. | The chemical formula is: HfMgRuRh.
The XRD pattern shows main peaks at: 24.3°(0.33), 40.2°(1.0), 47.5°(0.16), 58.2°(0.16), 64.0°(0.06), 73.1°(0.33), 86.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189191 | 4.49 4.49 4.49
60 60 60
Rh 0.250 0.250 0.250
Mg -0.000 -0.000 0.000
Hf 0.500 0.500 0.500
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CdAu.
The XRD pattern shows main peaks at: 25.8°(0.09), 33.1°(0.07), 36.3°(0.18), 37.3°(0.28), 38.1°(1.0), 41.0°(0.15), 53.0°(0.13), 56.9°(0.09), 63.2°(0.09), 66.4°(0.06), 67.8°(0.17), 70.0°(0.09), 72.5°(0.06), 75.7°(0.09), 79.9°(0.05), 81.5°(0.08).
Generate atomic structure description with la... | JVASP-4340 | 3.24 4.82 4.96
90 90 90
Cd 0.000 0.250 0.298
Cd 0.000 0.750 0.702
Au 0.500 0.250 0.803
Au 0.500 0.750 0.197 |
Below is a description of a material. | The chemical formula is: YSe.
The XRD pattern shows main peaks at: 31.0°(1.0), 44.5°(0.71), 55.2°(0.26), 64.7°(0.12), 73.5°(0.33), 81.9°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14991 | 4.08 4.08 4.08
59 60 60
Y 0.500 0.500 0.500
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SiTc.
The XRD pattern shows main peaks at: 16.0°(0.19), 32.4°(0.13), 32.9°(0.73), 40.7°(0.69), 43.7°(1.0), 49.5°(0.08), 53.0°(0.12), 59.0°(0.25), 66.0°(0.13), 69.2°(0.17), 75.2°(0.13), 76.2°(0.36), 80.5°(0.07), 82.3°(0.07), 88.3°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-193023 | 3.13 3.13 5.52
90 90 90
Si 0.000 0.500 0.369
Si 0.500 0.000 0.631
Tc 0.000 0.500 0.832
Tc 0.500 0.000 0.168 |
Below is a description of a material. | The chemical formula is: BeTl2Cr.
The XRD pattern shows main peaks at: 23.8°(0.81), 36.6°(1.0), 38.6°(0.21), 44.4°(0.28), 51.0°(0.21), 54.1°(0.08), 58.6°(0.14), 60.3°(0.21), 64.6°(0.09), 68.6°(0.15), 72.4°(0.08), 76.6°(0.23), 77.8°(0.11), 86.6°(0.05).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-68807 | 5.48 5.48 5.48
136 136 63
Be 0.500 0.500 0.000
Tl 0.000 0.000 0.000
Tl 0.250 0.750 0.500
Cr 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: BaYSb.
The XRD pattern shows main peaks at: 19.6°(0.36), 22.7°(0.08), 32.4°(1.0), 38.1°(0.21), 46.4°(0.2), 50.8°(0.09), 57.7°(0.42), 61.6°(0.07), 67.7°(0.13), 71.3°(0.07), 77.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66665 | 5.53 5.53 5.53
60 60 60
Ba 0.750 0.750 0.750
Y 0.500 0.500 0.500
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrCa3.
The XRD pattern shows main peaks at: 17.7°(0.11), 27.7°(1.0), 32.0°(0.32), 46.1°(0.23), 54.4°(0.27), 54.8°(0.14), 57.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105860 | 6.81 6.81 6.81
131 131 71
Sr 0.000 0.000 0.000
Ca 0.750 0.250 0.500
Ca 0.250 0.750 0.500
Ca 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: Rb3CuO.
The XRD pattern shows main peaks at: 28.0°(1.0), 32.4°(0.63), 46.5°(0.45), 55.2°(0.4), 57.8°(0.15), 67.9°(0.07), 74.9°(0.16), 77.2°(0.17), 86.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-181432 | 5.52 5.52 5.52
90 90 90
Rb 0.000 0.500 0.500
Rb 0.500 0.500 0.000
Rb 0.500 0.000 0.500
Cu 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CdCu2Se2.
The XRD pattern shows main peaks at: 28.7°(1.0), 36.5°(0.64), 45.2°(0.68), 47.1°(0.55), 54.4°(0.14), 59.4°(0.15), 67.3°(0.18), 77.7°(0.12), 83.4°(0.11), 84.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-93257 | 4.02 4.01 6.96
90 90 120
Cd 0.000 0.000 0.000
Cu 0.333 0.667 0.406
Cu 0.667 0.333 0.594
Se 0.333 0.667 0.757
Se 0.667 0.333 0.243 |
Below is a description of a material. | The chemical formula is: LiHfAs.
The XRD pattern shows main peaks at: 24.7°(1.0), 28.6°(0.12), 40.9°(0.73), 48.4°(0.45), 59.2°(0.12), 65.1°(0.19), 74.5°(0.23), 79.8°(0.15), 88.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75833 | 4.41 4.41 4.41
60 60 60
Li 0.000 0.000 0.000
Hf 0.750 0.750 0.750
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LuXe.
The XRD pattern shows main peaks at: 23.1°(0.46), 28.1°(0.22), 30.5°(1.0), 36.7°(0.22), 45.4°(0.31), 47.2°(0.07), 49.8°(0.17), 55.6°(0.23), 59.5°(0.15), 67.6°(0.11), 69.7°(0.09), 71.0°(0.12), 81.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-132135 | 3.66 3.66 7.70
90 90 119
Lu 0.333 0.667 0.250
Xe 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: CaBiO3.
The XRD pattern shows main peaks at: 17.5°(0.56), 18.2°(0.63), 20.9°(0.2), 29.2°(0.95), 30.1°(1.0), 35.0°(0.64), 42.4°(0.4), 45.3°(0.17), 47.2°(0.34), 52.9°(0.43), 53.4°(0.3), 62.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40493 | 5.94 5.94 6.12
60 60 59
Ca 0.138 0.138 0.586
Ca 0.862 0.862 0.414
Bi 0.355 0.355 0.935
Bi 0.645 0.645 0.065
O 0.737 0.038 0.761
O 0.038 0.464 0.761
O 0.464 0.737 0.761
O 0.536 0.263 0.239
O 0.962 0.536 0.239
O 0.263 0.962 0.239 |
Below is a description of a material. | The chemical formula is: CuAgTe2.
The XRD pattern shows main peaks at: 12.0°(0.52), 24.3°(0.62), 30.6°(1.0), 32.2°(0.51), 36.6°(0.19), 37.4°(0.64), 42.7°(0.67), 43.3°(0.87), 53.5°(0.41), 57.9°(0.37), 63.2°(0.05), 63.8°(0.08), 67.9°(0.12), 70.5°(0.1), 71.7°(0.05), 74.6°(0.57), 78.2°(0.08), 78.6°(0.15), 79.3°(0.06), 86.1... | JVASP-4412 | 3.18 4.23 7.36
90 90 90
Cu 0.500 0.000 0.568
Ag 0.000 0.500 0.443
Te 0.000 0.000 0.204
Te 0.500 0.500 0.785 |
Below is a description of a material. | The chemical formula is: TiSiPd2.
The XRD pattern shows main peaks at: 12.7°(0.29), 33.3°(0.35), 38.7°(0.1), 40.3°(1.0), 43.9°(0.41), 45.9°(0.05), 52.5°(0.09), 60.0°(0.11), 63.9°(0.14), 70.8°(0.15), 74.0°(0.07), 75.6°(0.07), 77.3°(0.05), 78.3°(0.28), 87.2°(0.09).
Generate atomic structure description with lattice lengt... | JVASP-184827 | 2.91 2.91 6.97
90 90 90
Ti 0.500 0.500 0.640
Si -0.000 0.000 0.887
Pd -0.000 0.000 0.390
Pd 0.500 0.500 0.093 |
Below is a description of a material. | The chemical formula is: MgCl.
The XRD pattern shows main peaks at: 29.5°(0.38), 37.1°(1.0), 44.7°(0.13), 52.3°(0.22), 54.5°(0.11), 65.9°(0.15), 71.2°(0.16), 77.4°(0.09), 88.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-132147 | 3.50 3.50 4.05
90 90 119
Mg 0.333 0.667 0.250
Cl 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: AgBiS.
The XRD pattern shows main peaks at: 15.3°(0.53), 21.2°(0.21), 24.4°(0.54), 26.8°(1.0), 28.0°(0.56), 30.9°(0.37), 34.4°(0.13), 35.0°(0.38), 36.5°(0.36), 39.2°(0.47), 40.3°(0.2), 41.3°(0.21), 43.3°(0.24), 44.6°(0.38), 47.0°(0.16), 49.1°(0.21), 51.6°(0.29), 55.0°(0.2), 67.1°(0.16), 78.3°(0... | JVASP-138173 | 6.71 5.86 3.33
90 90 141
Ag 0.330 0.037 0.000
Bi 0.876 0.241 0.000
S 0.794 0.722 0.000 |
Below is a description of a material. | The chemical formula is: NaMgHg2.
The XRD pattern shows main peaks at: 25.0°(0.7), 35.6°(1.0), 44.0°(0.22), 51.2°(0.17), 57.8°(0.31), 64.0°(0.33), 75.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110830 | 5.04 5.04 5.04
60 59 60
Na 0.000 0.000 0.000
Mg 0.500 0.500 0.500
Hg 0.250 0.250 0.250
Hg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Nb2Tc.
The XRD pattern shows main peaks at: 38.7°(0.27), 39.4°(1.0), 40.0°(0.24), 56.9°(0.24), 70.5°(0.18), 71.0°(0.09), 72.2°(0.15), 84.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99554 | 7.15 6.95 2.83
82 74 23
Nb 0.339 0.339 0.661
Nb 0.661 0.661 0.339
Tc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScPO4.
The XRD pattern shows main peaks at: 27.0°(1.0), 36.3°(0.39), 41.3°(0.14), 43.9°(0.13), 48.7°(0.07), 54.0°(0.41), 55.7°(0.13), 68.3°(0.14), 70.5°(0.07), 77.0°(0.09), 88.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9586 | 5.51 5.51 5.51
106 106 115
Sc 0.125 0.875 0.250
Sc 0.875 0.125 0.750
P 0.375 0.625 0.750
P 0.625 0.375 0.250
O 0.793 0.724 0.431
O 0.363 0.793 0.569
O 0.724 0.793 0.931
O 0.793 0.363 0.069
O 0.637 0.207 0.431
O 0.207 0.276 0.569
O 0.207 0.637 0.931
O 0.276 0.207 0.069 |
Below is a description of a material. | The chemical formula is: TaO2F.
The XRD pattern shows main peaks at: 22.4°(1.0), 22.9°(0.51), 31.8°(0.26), 32.2°(0.55), 39.6°(0.2), 45.7°(0.19), 46.8°(0.1), 51.4°(0.23), 52.4°(0.19), 57.0°(0.23), 57.7°(0.11), 66.5°(0.06), 67.4°(0.12), 71.4°(0.09), 72.0°(0.15), 75.8°(0.06), 80.3°(0.07), 85.2°(0.06).
Generate atomic stru... | JVASP-8789 | 3.97 3.97 7.77
90 90 90
Ta 0.000 0.000 0.000
Ta 0.000 0.000 0.500
O 0.000 0.000 0.250
O 0.000 0.000 0.750
O 0.500 0.000 0.000
O 0.000 0.500 0.500
F 0.000 0.500 0.000
F 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Sc2Se3.
The XRD pattern shows main peaks at: 14.6°(0.09), 28.5°(0.4), 33.0°(1.0), 47.4°(0.54), 56.2°(0.14), 58.9°(0.12), 69.3°(0.05), 78.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171985 | 6.65 6.65 12.13
100 100 109
Sc 0.708 0.958 0.916
Sc 0.542 0.792 0.584
Sc 0.292 0.042 0.084
Sc 0.458 0.208 0.416
Sc 0.374 0.624 0.248
Sc 0.876 0.126 0.252
Sc 0.626 0.376 0.752
Sc 0.124 0.874 0.748
Se 0.873 0.123 0.750
Se 0.377 0.627 0.750
Se 0.127 0.877 0.250
Se 0.623 0.373 0.250
Se 0.545 0.797 0.086
Se 0.703 0.955 0.41... |
Below is a description of a material. | The chemical formula is: HfBe2Te.
The XRD pattern shows main peaks at: 15.7°(0.8), 30.4°(1.0), 36.9°(0.56), 40.4°(0.3), 41.4°(0.81), 48.4°(0.09), 53.2°(0.2), 55.8°(0.16), 62.5°(0.38), 69.6°(0.34), 74.8°(0.11), 78.4°(0.12), 80.7°(0.08), 86.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-73007 | 3.44 3.44 5.64
90 90 90
Hf 0.000 0.000 0.490
Be 0.000 0.000 0.033
Be 0.500 0.500 0.206
Te 0.500 0.500 0.770 |
Below is a description of a material. | The chemical formula is: Ba4InSe.
The XRD pattern shows main peaks at: 15.5°(0.15), 25.4°(0.19), 29.8°(1.0), 31.2°(0.55), 36.2°(0.11), 44.7°(0.08), 47.6°(0.38), 52.1°(0.36), 61.2°(0.14), 62.0°(0.23), 73.2°(0.24), 76.8°(0.06), 84.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64808 | 7.02 7.02 7.02
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
In 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NbBW.
The XRD pattern shows main peaks at: 26.1°(1.0), 30.3°(0.12), 43.3°(0.8), 51.3°(0.52), 63.0°(0.13), 69.4°(0.2), 79.5°(0.29), 85.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51272 | 4.18 4.18 4.18
60 60 60
Nb 0.750 0.750 0.750
B 0.500 0.500 0.500
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: La2SbO2.
The XRD pattern shows main peaks at: 29.2°(1.0), 31.2°(0.34), 38.7°(0.1), 44.7°(0.17), 50.5°(0.25), 54.3°(0.32), 60.6°(0.09), 64.3°(0.1), 65.0°(0.06), 72.8°(0.06), 73.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109727 | 7.55 7.55 7.55
148 148 44
La 0.338 0.353 0.015
La 0.662 0.677 0.015
Sb 0.000 0.015 0.015
O 0.750 0.265 0.515
O 0.250 0.764 0.515 |
Below is a description of a material. | The chemical formula is: NaY2F7.
The XRD pattern shows main peaks at: 8.4°(0.15), 16.7°(0.96), 25.2°(0.43), 26.3°(0.88), 26.7°(0.85), 29.7°(0.49), 32.8°(0.12), 33.9°(0.1), 34.7°(0.26), 42.7°(0.18), 46.1°(1.0), 48.2°(0.49), 49.3°(0.26), 53.3°(0.21), 64.6°(0.14), 68.8°(0.07), 85.3°(0.09).
Generate atomic structure descri... | JVASP-165658 | 3.94 3.94 13.39
53 63 59
Na 0.984 0.007 0.659
Y 0.122 0.852 0.952
Y 0.845 0.162 0.367
F 0.425 0.109 0.998
F 0.145 0.410 0.418
F 0.984 0.507 0.159
F 0.542 0.905 0.321
F 0.257 0.189 0.750
F 0.711 0.825 0.569
F 0.823 0.604 0.901 |
Below is a description of a material. | The chemical formula is: Y6NiBr10.
The XRD pattern shows main peaks at: 10.7°(0.27), 11.0°(0.28), 12.2°(0.1), 13.2°(0.1), 21.5°(0.08), 26.4°(0.12), 27.2°(0.09), 27.6°(0.08), 31.0°(0.97), 31.3°(0.99), 31.5°(1.0), 43.7°(0.33), 44.1°(0.33), 45.0°(0.67), 45.8°(0.31), 54.4°(0.15), 55.0°(0.16), 56.0°(0.15), 57.0°(0.17), 64.5... | JVASP-147496 | 7.20 9.00 9.01
108 97 106
Y 0.880 0.960 0.250
Y 0.120 0.040 0.750
Y 0.024 0.699 0.905
Y 0.976 0.301 0.095
Y 0.635 0.861 0.821
Y 0.365 0.139 0.179
Ni 0.000 0.000 0.000
Br 0.449 0.816 0.090
Br 0.551 0.184 0.910
Br 0.089 0.371 0.818
Br 0.911 0.629 0.182
Br 0.371 0.469 0.277
Br 0.731 0.914 0.535
Br 0.203 0.729 0.638
Br 0.6... |
Below is a description of a material. | The chemical formula is: Ba2PrRuO6.
The XRD pattern shows main peaks at: 29.4°(1.0), 42.1°(0.28), 52.2°(0.37), 61.0°(0.18), 69.2°(0.17), 76.9°(0.06), 84.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11066 | 6.07 6.07 6.07
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Pr 0.000 0.000 0.000
Ru 0.500 0.500 0.500
O 0.271 0.729 0.729
O 0.271 0.729 0.271
O 0.729 0.271 0.729
O 0.271 0.271 0.729
O 0.729 0.271 0.271
O 0.729 0.729 0.271 |
Below is a description of a material. | The chemical formula is: TmRe2SiC.
The XRD pattern shows main peaks at: 27.2°(0.26), 29.5°(0.42), 33.6°(1.0), 34.7°(0.77), 35.0°(0.32), 35.9°(0.12), 40.7°(0.31), 41.3°(0.1), 42.0°(0.1), 44.8°(0.33), 46.5°(0.28), 50.9°(0.09), 54.3°(0.12), 56.0°(0.15), 59.5°(0.15), 61.9°(0.23), 63.5°(0.19), 65.6°(0.13), 69.6°(0.11), 73.8... | JVASP-109321 | 5.81 5.81 7.26
90 90 140
Tm 0.542 0.458 0.250
Tm 0.458 0.542 0.750
Re 0.827 0.173 0.061
Re 0.173 0.827 0.939
Re 0.173 0.827 0.561
Re 0.827 0.173 0.439
Si 0.265 0.735 0.250
Si 0.735 0.265 0.750
C 0.000 0.000 0.000
C 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ZrBO3.
The XRD pattern shows main peaks at: 25.9°(0.75), 37.0°(1.0), 45.8°(0.78), 53.3°(0.45), 60.2°(0.32), 66.7°(0.36), 78.8°(0.27), 84.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114009 | 3.44 3.44 3.44
90 90 90
Zr 0.000 0.000 0.000
B 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: Nb2N3.
The XRD pattern shows main peaks at: 30.6°(1.0), 31.6°(0.39), 33.4°(0.46), 34.1°(0.47), 34.5°(0.47), 36.8°(0.29), 38.5°(0.54), 43.1°(0.15), 43.5°(0.12), 46.1°(0.44), 49.5°(0.12), 49.9°(0.16), 54.8°(0.14), 55.2°(0.2), 58.4°(0.33), 61.4°(0.2), 65.7°(0.23), 66.1°(0.18), 70.2°(0.17), 72.2°(0... | JVASP-148162 | 3.02 8.21 8.32
90 90 90
Nb 0.250 0.187 0.478
Nb 0.250 0.313 0.978
Nb 0.750 0.813 0.522
Nb 0.750 0.687 0.022
Nb 0.250 0.996 0.805
Nb 0.250 0.504 0.305
Nb 0.750 0.004 0.195
Nb 0.750 0.496 0.695
N 0.250 0.201 0.221
N 0.250 0.299 0.721
N 0.750 0.452 0.121
N 0.750 0.048 0.621
N 0.250 0.548 0.879
N 0.250 0.874 0.046
N 0.750 ... |
Below is a description of a material. | The chemical formula is: NdGeIr.
The XRD pattern shows main peaks at: 26.3°(0.28), 33.4°(0.49), 34.1°(1.0), 37.6°(0.08), 39.4°(0.32), 40.4°(0.44), 41.0°(0.53), 44.6°(0.06), 48.4°(0.09), 49.4°(0.07), 54.0°(0.18), 56.4°(0.08), 57.7°(0.21), 62.4°(0.07), 66.1°(0.26), 69.4°(0.12), 70.1°(0.05), 73.5°(0.17), 77.0°(0.08).
Gene... | JVASP-145105 | 4.47 7.19 7.60
90 90 90
Nd 0.250 0.986 0.803
Nd 0.250 0.486 0.697
Nd 0.750 0.014 0.197
Nd 0.750 0.514 0.303
Ge 0.250 0.821 0.416
Ge 0.250 0.321 0.084
Ge 0.750 0.179 0.584
Ge 0.750 0.679 0.916
Ir 0.250 0.201 0.409
Ir 0.250 0.701 0.091
Ir 0.750 0.799 0.591
Ir 0.750 0.299 0.909 |
Below is a description of a material. | The chemical formula is: Ba4OsPd.
The XRD pattern shows main peaks at: 27.0°(0.28), 31.8°(1.0), 33.3°(0.35), 47.8°(0.11), 50.9°(0.32), 55.7°(0.29), 63.0°(0.05), 65.6°(0.12), 66.5°(0.14), 76.4°(0.06), 78.8°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66136 | 6.60 6.60 6.60
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Os 0.250 0.250 0.250
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CdBiO3.
The XRD pattern shows main peaks at: 21.1°(0.44), 28.2°(1.0), 31.7°(0.87), 32.4°(0.1), 43.0°(0.37), 46.0°(0.43), 47.6°(0.11), 50.7°(0.07), 54.4°(0.36), 56.5°(0.24), 58.7°(0.16), 66.3°(0.11), 68.3°(0.1), 73.5°(0.13), 75.7°(0.11), 77.3°(0.15).
Generate atomic structure description with la... | JVASP-135987 | 4.27 4.27 4.27
82 82 82
Cd 0.561 0.561 0.561
Bi -0.022 -0.022 -0.022
O 0.064 0.478 0.805
O 0.478 0.805 0.064
O 0.805 0.064 0.478 |
Below is a description of a material. | The chemical formula is: Mg5Pb.
The XRD pattern shows main peaks at: 16.8°(0.38), 19.2°(0.83), 21.6°(0.63), 29.2°(0.34), 32.1°(0.41), 34.0°(0.36), 36.5°(1.0), 37.7°(0.17), 39.0°(0.14), 47.5°(0.28), 57.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107954 | 6.18 6.18 6.18
53 53 53
Mg 0.000 0.671 0.329
Mg 0.671 0.329 -0.000
Mg 0.329 -0.000 0.671
Mg 0.831 0.831 0.831
Mg 0.169 0.169 0.169
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Na2H6PtO6.
The XRD pattern shows main peaks at: 17.5°(1.0), 19.5°(0.41), 26.4°(0.62), 30.6°(0.29), 35.5°(0.1), 36.6°(0.65), 40.8°(0.21), 43.7°(0.15), 47.6°(0.12), 50.9°(0.28), 51.9°(0.23), 54.4°(0.19), 58.4°(0.15), 63.6°(0.15), 67.4°(0.1), 70.2°(0.09).
Generate atomic structure description with... | JVASP-51374 | 5.84 5.84 4.55
90 90 119
Na 0.667 0.333 0.054
Na 0.333 0.667 0.946
H 0.667 0.814 0.412
H 0.186 0.854 0.412
H 0.146 0.333 0.412
H 0.333 0.186 0.588
H 0.814 0.146 0.588
H 0.854 0.667 0.588
Pt 0.000 0.000 0.000
O 0.699 0.719 0.250
O 0.281 0.980 0.250
O 0.020 0.301 0.250
O 0.301 0.281 0.750
O 0.719 0.020 0.750
O 0.980 0.69... |
Below is a description of a material. | The chemical formula is: YV6Sn6.
The XRD pattern shows main peaks at: 26.9°(0.22), 29.0°(0.1), 32.5°(1.0), 34.7°(0.37), 38.1°(0.77), 39.0°(0.24), 42.7°(0.69), 43.5°(0.23), 44.1°(0.21), 48.3°(0.15), 51.6°(0.16), 58.1°(0.21), 61.8°(0.18), 68.2°(0.3), 81.4°(0.18).
Generate atomic structure description with lattice lengths... | JVASP-143105 | 5.50 5.50 9.25
90 90 120
Y 0.000 0.000 0.000
V 0.500 0.500 0.752
V 0.500 0.000 0.752
V 0.000 0.500 0.752
V 0.500 0.500 0.248
V 0.500 0.000 0.248
V 0.000 0.500 0.248
Sn 0.000 0.000 0.671
Sn 0.000 0.000 0.329
Sn 0.667 0.333 0.500
Sn 0.333 0.667 0.500
Sn 0.667 0.333 0.000
Sn 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: HfTl2Se3.
The XRD pattern shows main peaks at: 22.5°(0.23), 25.0°(0.16), 27.0°(0.23), 29.3°(0.49), 29.6°(1.0), 38.0°(0.2), 40.5°(0.34), 43.6°(0.32), 45.9°(0.19), 46.3°(0.16), 48.6°(0.08), 50.6°(0.07), 52.1°(0.05), 55.7°(0.15), 61.4°(0.14), 67.2°(0.06), 75.5°(0.07).
Generate atomic structure des... | JVASP-142105 | 3.92 8.17 10.76
82 90 90
Hf 0.250 0.592 0.334
Hf 0.750 0.408 0.666
Tl 0.250 0.933 0.656
Tl 0.750 0.067 0.344
Tl 0.250 0.251 0.003
Tl 0.750 0.749 0.997
Se 0.250 0.870 0.191
Se 0.750 0.130 0.809
Se 0.250 0.549 0.788
Se 0.750 0.451 0.212
Se 0.250 0.310 0.514
Se 0.750 0.690 0.486 |
Below is a description of a material. | The chemical formula is: Sr2MnTeO6.
The XRD pattern shows main peaks at: 19.0°(0.12), 31.3°(1.0), 36.9°(0.05), 44.9°(0.31), 55.8°(0.37), 65.4°(0.16), 74.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-168775 | 5.71 5.72 8.06
90 90 90
Sr 0.523 0.996 0.750
Sr 0.477 0.004 0.250
Sr 0.023 0.504 0.750
Sr 0.977 0.496 0.250
Mn 0.000 0.000 0.500
Mn 0.500 0.500 0.000
Te 0.000 0.000 0.000
Te 0.500 0.500 0.500
O 0.786 0.731 0.968
O 0.214 0.269 0.032
O 0.286 0.769 0.532
O 0.714 0.231 0.468
O 0.990 0.061 0.758
O 0.010 0.939 0.242
O 0.490 ... |
Below is a description of a material. | The chemical formula is: MgCo2.
The XRD pattern shows main peaks at: 21.4°(0.51), 22.7°(0.3), 24.2°(0.28), 37.5°(0.06), 40.8°(0.47), 44.3°(0.92), 45.2°(1.0), 46.3°(0.32), 49.7°(0.47), 51.6°(0.17), 56.6°(0.24), 69.9°(0.14), 72.4°(0.19), 76.1°(0.24), 78.0°(0.13), 80.0°(0.26).
Generate atomic structure description with la... | JVASP-11983 | 4.80 4.80 7.84
90 90 120
Mg 0.333 0.667 0.064
Mg 0.333 0.667 0.436
Mg 0.667 0.333 0.564
Mg 0.667 0.333 0.936
Co 0.000 0.000 0.000
Co 0.342 0.171 0.250
Co 0.829 0.171 0.250
Co 0.829 0.658 0.250
Co 0.000 0.000 0.500
Co 0.171 0.342 0.750
Co 0.171 0.829 0.750
Co 0.658 0.829 0.750 |
Below is a description of a material. | The chemical formula is: SrBi5.
The XRD pattern shows main peaks at: 7.3°(0.11), 26.9°(1.0), 37.3°(0.38), 39.5°(0.36), 48.4°(0.21), 55.5°(0.13), 64.2°(0.17), 70.2°(0.14), 71.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123851 | 4.57 4.57 12.14
90 90 120
Sr 0.000 0.000 0.250
Bi 0.667 0.333 0.067
Bi 0.667 0.333 0.585
Bi 0.333 0.667 0.433
Bi 0.333 0.667 0.915
Bi 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Mg2AgPt.
The XRD pattern shows main peaks at: 23.9°(0.12), 27.6°(0.71), 39.5°(1.0), 46.6°(0.07), 48.8°(0.19), 57.0°(0.18), 64.5°(0.26), 71.6°(0.34), 84.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41179 | 4.57 4.57 4.57
60 60 60
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.500
Ag 0.250 0.250 0.250
Pt 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Lu3Al.
The XRD pattern shows main peaks at: 23.1°(0.25), 27.0°(0.09), 31.3°(0.24), 34.3°(0.25), 35.8°(1.0), 44.2°(0.05), 47.1°(0.15), 55.7°(0.18), 62.4°(0.2), 67.1°(0.22), 68.0°(0.15), 88.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39200 | 6.60 6.60 5.23
90 90 120
Lu 0.828 0.656 0.250
Lu 0.344 0.172 0.250
Lu 0.828 0.172 0.250
Lu 0.172 0.344 0.750
Lu 0.656 0.828 0.750
Lu 0.172 0.828 0.750
Al 0.667 0.333 0.750
Al 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: NiP3O9.
The XRD pattern shows main peaks at: 16.3°(1.0), 18.2°(0.36), 30.7°(0.26), 31.7°(0.06), 33.0°(0.2), 40.5°(0.05), 46.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52122 | 6.11 6.11 6.11
105 105 105
Ni 0.005 0.005 0.005
P 0.484 0.035 0.901
P 0.035 0.901 0.484
P 0.901 0.484 0.035
O 0.353 0.080 0.073
O 0.292 0.883 0.624
O 0.073 0.353 0.080
O 0.080 0.073 0.353
O 0.661 0.913 0.964
O 0.964 0.661 0.913
O 0.883 0.624 0.292
O 0.913 0.964 0.661
O 0.624 0.292 0.883 |
Below is a description of a material. | The chemical formula is: Na6MnCl8.
The XRD pattern shows main peaks at: 13.8°(0.33), 27.7°(0.06), 32.1°(1.0), 46.1°(0.63), 57.3°(0.2), 67.2°(0.09), 76.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12725 | 7.88 7.88 7.88
60 60 60
Na 0.500 0.000 -0.000
Na 0.000 0.000 0.500
Na 0.500 0.500 -0.000
Na 0.000 0.500 0.500
Na 0.000 0.500 0.000
Na 0.500 0.000 0.500
Mn 0.000 0.000 0.000
Cl 0.250 0.250 0.250
Cl 0.750 0.750 0.750
Cl 0.770 0.230 0.230
Cl 0.770 0.770 0.230
Cl 0.230 0.230 0.770
Cl 0.770 0.230 0.770
Cl 0.230 0.770 0.230
... |
Below is a description of a material. | The chemical formula is: PrInRh.
The XRD pattern shows main peaks at: 32.1°(1.0), 34.9°(0.96), 35.9°(0.52), 40.9°(0.33), 42.4°(0.26), 44.4°(0.27), 49.7°(0.11), 54.8°(0.16), 58.4°(0.23), 61.9°(0.18), 65.6°(0.31), 68.8°(0.09), 74.0°(0.08), 75.5°(0.13).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-150255 | 7.64 7.64 4.08
90 90 120
Pr 0.590 -0.000 0.500
Pr -0.000 0.590 0.500
Pr 0.410 0.410 0.500
In 0.251 0.000 0.000
In 0.000 0.251 0.000
In 0.749 0.749 0.000
Rh -0.000 -0.000 0.500
Rh 0.333 0.667 0.000
Rh 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Au2S.
The XRD pattern shows main peaks at: 21.9°(1.0), 31.1°(0.45), 31.6°(0.62), 38.3°(0.72), 38.8°(0.48), 44.6°(0.24), 44.9°(0.34), 50.5°(0.67), 55.3°(0.18), 55.7°(0.24), 65.1°(0.22), 66.0°(0.08), 69.3°(0.1), 70.4°(0.09), 73.9°(0.11), 74.7°(0.07), 78.1°(0.13), 79.0°(0.18), 82.1°(0.08), 83.2°(0... | JVASP-118952 | 8.13 2.83 4.98
90 35 90
Au -0.085 0.000 -0.096
Au 0.415 0.000 -0.096
S -0.085 0.000 0.405 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 20.0°(0.63), 20.7°(0.91), 21.8°(1.0), 22.8°(0.4), 23.4°(0.98), 29.7°(0.07), 30.2°(0.62), 35.4°(0.57), 38.3°(0.07), 42.0°(0.08), 47.9°(0.19), 49.5°(0.23), 57.1°(0.11), 60.7°(0.1), 62.1°(0.1), 62.8°(0.2), 66.3°(0.09), 74.0°(0.12), 76.0°(0.1).
Generate at... | JVASP-58370 | 4.90 5.07 8.16
90 90 118
Si 0.770 0.326 0.813
Si 0.444 0.674 0.687
Si 0.230 0.674 0.313
Si 0.556 0.326 0.187
O 0.576 0.434 0.694
O 0.141 0.566 0.806
O 0.424 0.566 0.194
O 0.859 0.434 0.306
O 0.349 0.697 0.500
O 0.651 0.303 0.000
O 0.283 0.000 0.250
O 0.717 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Ba2ScIn.
The XRD pattern shows main peaks at: 18.2°(0.06), 21.1°(0.06), 30.0°(1.0), 42.9°(0.18), 53.2°(0.35), 62.3°(0.12), 70.7°(0.16), 86.4°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-69054 | 5.96 5.96 5.96
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Sc 0.500 0.500 0.500
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K3Ta.
The XRD pattern shows main peaks at: 15.8°(0.52), 22.4°(0.47), 27.5°(1.0), 31.8°(0.51), 35.7°(0.32), 39.2°(0.23), 45.6°(0.36), 48.6°(0.17), 51.4°(0.12), 54.1°(0.44), 56.7°(0.13), 59.2°(0.07), 61.7°(0.14), 68.8°(0.1), 71.1°(0.07), 73.4°(0.17), 75.6°(0.15), 77.8°(0.07), 84.4°(0.12), 88.7°(0... | JVASP-125892 | 5.62 5.62 5.62
90 90 90
K 0.000 0.500 0.500
K 0.500 0.000 0.500
K 0.500 0.500 0.000
Ta 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: InPb.
The XRD pattern shows main peaks at: 15.7°(0.13), 29.9°(0.07), 31.3°(1.0), 31.8°(0.33), 36.4°(0.5), 52.3°(0.17), 52.8°(0.18), 62.3°(0.21), 62.8°(0.18), 65.4°(0.13), 77.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111272 | 3.50 3.50 5.97
73 73 60
In 0.750 0.750 0.250
Pb 0.250 0.250 0.750 |
Below is a description of a material. | The chemical formula is: Mg6CoSi.
The XRD pattern shows main peaks at: 16.8°(0.12), 17.2°(0.1), 19.0°(0.06), 25.4°(0.06), 33.9°(0.28), 34.7°(0.14), 38.5°(0.34), 39.1°(1.0), 39.9°(0.46), 52.2°(0.14), 52.8°(0.07), 60.1°(0.09), 61.7°(0.17), 70.1°(0.17), 70.6°(0.08), 73.7°(0.09), 74.6°(0.13), 75.1°(0.16), 76.5°(0.06).
Gene... | JVASP-94134 | 6.02 6.16 4.67
90 90 120
Mg 0.671 0.333 0.250
Mg 0.671 0.838 0.250
Mg 0.322 0.173 0.750
Mg 0.322 0.649 0.750
Mg 0.850 0.175 0.750
Mg 0.837 0.669 0.750
Co 0.165 0.332 0.250
Si 0.163 0.832 0.250 |
Below is a description of a material. | The chemical formula is: ZrGeTe.
The XRD pattern shows main peaks at: 28.1°(0.31), 30.0°(1.0), 33.2°(0.34), 34.6°(0.68), 36.9°(0.55), 38.4°(0.91), 44.9°(0.15), 47.7°(0.63), 51.2°(0.14), 53.8°(0.33), 56.3°(0.18), 57.4°(0.32), 61.8°(0.25), 67.6°(0.09), 69.8°(0.3), 74.8°(0.24), 76.9°(0.07), 77.8°(0.07), 80.3°(0.12), 82.6°... | JVASP-12101 | 3.81 3.81 9.52
90 90 90
Zr 0.250 0.250 0.228
Zr 0.750 0.750 0.772
Ge 0.750 0.250 0.000
Ge 0.250 0.750 0.000
Te 0.250 0.250 0.641
Te 0.750 0.750 0.359 |
Below is a description of a material. | The chemical formula is: Ca3C.
The XRD pattern shows main peaks at: 14.9°(0.31), 18.8°(0.14), 28.4°(0.87), 29.2°(1.0), 32.5°(0.77), 35.0°(0.41), 41.8°(0.09), 44.8°(0.13), 45.6°(0.08), 47.7°(0.15), 48.5°(0.49), 56.5°(0.2), 58.8°(0.16), 59.2°(0.12), 60.5°(0.14).
Generate atomic structure description with lattice lengths,... | JVASP-117970 | 3.81 5.13 6.76
112 106 89
Ca 0.116 0.104 0.062
Ca 0.478 0.465 0.785
Ca 0.754 0.742 0.339
C 0.116 0.604 0.062 |
Below is a description of a material. | The chemical formula is: TaAgO3.
The XRD pattern shows main peaks at: 22.5°(0.2), 31.8°(1.0), 32.3°(0.95), 45.9°(0.48), 56.3°(0.2), 57.3°(0.38), 57.6°(0.21), 66.4°(0.16), 67.6°(0.14), 75.8°(0.17), 76.6°(0.16), 85.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10586 | 5.63 5.63 5.63
58 58 58
Ta 0.000 0.000 0.000
Ta 0.500 0.500 0.500
Ag 0.250 0.250 0.250
Ag 0.750 0.750 0.750
O 0.314 0.751 0.186
O 0.751 0.186 0.314
O 0.186 0.314 0.751
O 0.686 0.251 0.814
O 0.814 0.686 0.251
O 0.251 0.814 0.686 |
Below is a description of a material. | The chemical formula is: MnCl2O2.
The XRD pattern shows main peaks at: 18.3°(1.0), 25.6°(0.48), 32.3°(0.3), 37.1°(0.15), 37.6°(0.67), 41.2°(0.08), 42.3°(0.06), 46.1°(0.29), 49.6°(0.06), 50.4°(0.1), 52.7°(0.17), 54.1°(0.16), 54.5°(0.15), 57.6°(0.07), 60.8°(0.08), 66.6°(0.24), 78.9°(0.09).
Generate atomic structure descr... | JVASP-92586 | 3.39 4.84 4.84
91 90 90
Mn 0.000 0.000 0.000
Cl 0.502 0.240 0.240
Cl 0.498 0.760 0.760
O -0.000 0.763 0.237
O -0.000 0.237 0.763 |
Below is a description of a material. | The chemical formula is: Li4MnV2WO12.
The XRD pattern shows main peaks at: 12.2°(0.19), 16.7°(0.1), 17.7°(0.09), 19.9°(0.08), 21.6°(0.19), 24.5°(1.0), 26.8°(0.06), 28.1°(0.06), 33.9°(0.35), 36.0°(0.18), 41.4°(0.16), 44.0°(0.11), 50.2°(0.16), 55.2°(0.24), 58.0°(0.06), 64.6°(0.09).
Generate atomic structure description w... | JVASP-44630 | 5.00 5.32 7.28
94 90 89
Li 0.002 0.425 0.313
Li 0.493 0.904 0.774
Li 0.012 0.431 0.762
Li 0.493 0.928 0.311
Mn 0.499 0.486 0.508
V -0.001 0.986 0.514
V 0.498 0.464 0.006
W 0.003 0.978 0.008
O 0.682 0.197 0.926
O 0.809 0.328 0.543
O 0.184 0.333 0.052
O 0.617 0.515 0.230
O 0.387 0.531 0.746
O 0.121 0.030 0.746
O 0.193 0.... |
Below is a description of a material. | The chemical formula is: H3AuC2NCl.
The XRD pattern shows main peaks at: 9.8°(1.0), 17.4°(0.24), 22.0°(0.11), 23.6°(0.14), 24.4°(0.24), 26.4°(0.2), 28.7°(0.64), 30.5°(0.16), 33.1°(0.15), 33.9°(0.14), 36.2°(0.07), 36.6°(0.07), 37.6°(0.09), 39.1°(0.07), 41.2°(0.1), 42.6°(0.11), 47.3°(0.14), 48.6°(0.06), 51.0°(0.1), 59.3°... | JVASP-86808 | 4.04 6.19 9.06
90 93 90
H 0.719 0.561 0.127
H 0.364 0.707 0.050
H 0.282 0.353 0.873
H 0.281 0.061 0.873
H 0.636 0.207 0.950
H 0.718 0.853 0.127
Au 0.139 0.707 0.585
Au 0.861 0.207 0.415
C 0.677 0.207 0.606
C 0.323 0.707 0.394
C 0.435 0.207 0.863
C 0.565 0.707 0.137
N 0.430 0.707 0.277
N 0.570 0.207 0.723
Cl 0.079 0.207... |
Below is a description of a material. | The chemical formula is: HoSiNi4.
The XRD pattern shows main peaks at: 20.8°(0.13), 22.5°(0.25), 30.8°(0.39), 31.7°(0.56), 35.7°(0.17), 37.8°(0.59), 42.3°(0.43), 42.6°(0.93), 44.5°(1.0), 46.0°(0.47), 61.0°(0.27), 63.5°(0.12), 64.3°(0.23), 65.5°(0.11), 70.2°(0.27), 74.2°(0.16), 80.7°(0.15), 82.8°(0.11), 83.7°(0.11), 84.... | JVASP-176071 | 3.94 4.77 4.77
116 90 90
Ho 0.000 0.000 0.000
Si 0.500 0.500 0.500
Ni 0.000 0.341 0.659
Ni -0.000 0.659 0.341
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ca2Cr3O8.
The XRD pattern shows main peaks at: 17.1°(1.0), 20.8°(0.29), 27.8°(0.62), 29.8°(0.28), 30.4°(0.51), 34.7°(0.31), 35.8°(0.14), 36.4°(0.14), 36.8°(0.44), 38.5°(0.2), 45.4°(0.55), 47.8°(0.3), 52.8°(0.1), 53.5°(0.09), 54.2°(0.15), 55.4°(0.31), 59.0°(0.16), 62.4°(0.15), 64.4°(0.28).
Gener... | JVASP-9543 | 4.97 5.95 6.27
118 107 89
Ca 0.667 0.726 0.453
Ca 0.333 0.274 0.547
Cr 0.500 1.000 0.000
Cr 1.000 0.739 -0.000
Cr 1.000 0.261 0.000
O 0.046 0.400 0.799
O 0.954 0.600 0.201
O 0.094 0.901 0.802
O 0.906 0.099 0.198
O 0.392 0.322 0.203
O 0.392 0.881 0.203
O 0.608 0.119 0.797
O 0.608 0.678 0.797 |
Below is a description of a material. | The chemical formula is: ThSiO4.
The XRD pattern shows main peaks at: 18.6°(0.94), 24.8°(1.0), 31.2°(0.45), 33.2°(0.72), 35.4°(0.26), 40.3°(0.25), 44.4°(0.18), 49.3°(0.62), 50.9°(0.15), 57.5°(0.14), 62.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9741 | 5.99 5.99 5.99
106 106 115
Th 0.625 0.375 0.250
Th 0.375 0.625 0.750
Si 0.125 0.875 0.250
Si 0.875 0.125 0.750
O 0.136 0.709 0.427
O 0.709 0.782 0.573
O 0.709 0.136 0.927
O 0.782 0.709 0.073
O 0.291 0.864 0.073
O 0.218 0.291 0.927
O 0.864 0.291 0.573
O 0.291 0.218 0.427 |
Below is a description of a material. | The chemical formula is: Sm3Se4.
The XRD pattern shows main peaks at: 24.7°(0.3), 32.1°(1.0), 38.2°(0.62), 46.0°(0.25), 65.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-57644 | 7.64 7.64 7.64
109 109 109
Sm 0.750 0.875 0.125
Sm 0.625 0.375 0.250
Sm 0.875 0.125 0.750
Sm 0.125 0.750 0.875
Sm 0.375 0.250 0.625
Sm 0.250 0.625 0.375
Se 0.647 0.647 0.647
Se 0.353 0.500 -0.000
Se 0.500 0.000 0.353
Se 0.000 0.353 0.500
Se 0.500 0.000 0.853
Se 0.000 0.853 0.500
Se 0.147 0.147 0.147
Se 0.853 0.500 -0.0... |
Below is a description of a material. | The chemical formula is: NaLiPt.
The XRD pattern shows main peaks at: 24.4°(1.0), 28.2°(0.43), 40.3°(0.53), 47.7°(0.52), 50.0°(0.12), 58.4°(0.09), 64.2°(0.18), 66.1°(0.17), 73.3°(0.15), 78.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40816 | 4.47 4.47 4.47
59 60 60
Na 0.250 0.250 0.250
Li 0.500 0.500 0.500
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: DyFe3.
The XRD pattern shows main peaks at: 21.0°(0.15), 22.3°(0.06), 33.5°(0.57), 36.2°(0.59), 36.6°(0.45), 42.3°(0.41), 43.0°(1.0), 44.9°(0.09), 45.5°(0.11), 46.4°(0.11), 46.8°(0.12), 58.1°(0.09), 63.5°(0.17), 65.4°(0.17), 67.0°(0.09), 69.8°(0.23), 76.9°(0.22).
Generate atomic structure descr... | JVASP-151206 | 8.47 8.47 8.47
34 34 34
Dy 0.140 0.140 0.140
Dy 0.860 0.860 0.860
Dy 0.000 0.000 0.000
Fe 0.080 0.580 0.580
Fe 0.580 0.080 0.580
Fe 0.580 0.580 0.080
Fe 0.920 0.420 0.420
Fe 0.420 0.420 0.920
Fe 0.420 0.920 0.420
Fe 0.334 0.334 0.334
Fe 0.666 0.666 0.666
Fe 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiTiRhPt.
The XRD pattern shows main peaks at: 25.4°(0.19), 29.5°(0.63), 42.1°(1.0), 49.9°(0.08), 52.2°(0.17), 61.1°(0.18), 69.3°(0.25), 77.0°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190156 | 4.29 4.29 4.29
60 60 60
Li 0.750 0.750 0.750
Rh 0.500 0.500 0.500
Pt -0.000 0.000 0.000
Ti 0.250 0.250 0.250 |
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