instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
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Below is a description of a material. | The chemical formula is: Ba4CaNb.
The XRD pattern shows main peaks at: 14.9°(0.35), 24.4°(0.11), 28.7°(1.0), 30.0°(0.62), 34.8°(0.17), 38.1°(0.09), 45.7°(0.35), 50.1°(0.32), 52.5°(0.08), 58.7°(0.12), 59.5°(0.27), 70.1°(0.23), 73.5°(0.06), 80.7°(0.07), 81.4°(0.06).
Generate atomic structure description with lattice leng... | JVASP-64205 | 7.29 7.29 7.29
60 60 60
Ba 0.121 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.121 0.626
Ba 0.626 0.626 0.121
Ca 0.250 0.250 0.250
Nb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TaBi.
The XRD pattern shows main peaks at: 25.4°(0.37), 29.9°(1.0), 31.3°(0.29), 44.8°(0.17), 47.7°(0.37), 52.2°(0.29), 59.0°(0.08), 61.4°(0.13), 62.2°(0.11), 71.2°(0.09), 73.4°(0.23), 77.0°(0.05), 84.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64059 | 7.00 7.00 7.00
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
Ta 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: La3Ga.
The XRD pattern shows main peaks at: 18.0°(0.06), 31.5°(1.0), 36.5°(0.55), 52.5°(0.36), 62.5°(0.44), 65.7°(0.12), 77.5°(0.06), 86.0°(0.19), 88.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88843 | 4.93 4.93 4.93
90 90 90
La 0.000 0.500 0.500
La 0.500 0.500 0.000
La 0.500 0.000 0.500
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ta2Tl4Se11.
The XRD pattern shows main peaks at: 12.9°(0.34), 14.5°(0.46), 17.2°(0.34), 19.3°(0.41), 21.6°(0.37), 22.9°(0.36), 23.3°(0.31), 26.2°(0.18), 26.9°(0.22), 28.2°(0.28), 28.9°(1.0), 29.6°(0.36), 30.1°(0.9), 31.2°(0.71), 32.5°(0.29), 33.2°(0.22), 34.9°(0.22), 36.2°(0.27), 37.2°(0.19), 3... | JVASP-98047 | 8.01 9.24 13.97
72 89 86
Ta 0.121 0.368 0.302
Ta 0.879 0.632 0.698
Ta 0.662 0.893 0.812
Ta 0.338 0.107 0.188
Tl 0.756 0.587 0.420
Tl 0.244 0.413 0.580
Tl 0.057 0.761 0.986
Tl 0.505 0.283 0.887
Tl 0.785 0.021 0.427
Tl 0.215 0.979 0.573
Tl 0.943 0.239 0.014
Tl 0.495 0.717 0.113
Se 0.656 0.147 0.666
Se 0.608 0.822 0.629
S... |
Below is a description of a material. | The chemical formula is: TaReSi.
The XRD pattern shows main peaks at: 25.8°(0.31), 31.0°(0.13), 37.7°(1.0), 39.9°(0.54), 40.8°(0.36), 45.5°(0.22), 48.9°(0.07), 55.4°(0.11), 55.8°(0.13), 62.7°(0.22), 69.0°(0.1), 70.8°(0.21), 75.0°(0.22), 82.5°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-90239 | 3.29 6.91 6.91
120 90 90
Ta 0.500 0.600 -0.000
Ta 0.500 0.400 0.400
Ta 0.500 1.000 0.600
Re 0.000 0.262 0.000
Re 0.000 0.738 0.738
Re 0.000 1.000 0.262
Si 0.000 0.333 0.667
Si 0.000 0.667 0.333
Si 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrSn.
The XRD pattern shows main peaks at: 33.5°(0.62), 36.4°(1.0), 48.1°(0.22), 56.5°(0.07), 61.7°(0.41), 67.3°(0.16), 70.3°(0.07), 77.3°(0.11), 80.2°(0.1), 81.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90773 | 5.35 6.52 5.35
90 90 90
Zr 0.000 0.249 0.583
Zr 0.000 0.500 0.083
Zr 0.000 0.751 0.583
Zr 0.500 0.500 0.584
Sn 0.000 0.000 0.083
Sn 0.500 0.000 0.584
Sn 0.500 0.264 0.084
Sn 0.500 0.736 0.084 |
Below is a description of a material. | The chemical formula is: BaSrTe.
The XRD pattern shows main peaks at: 18.3°(0.35), 21.2°(0.07), 30.2°(1.0), 35.5°(0.2), 43.2°(0.19), 47.3°(0.09), 53.6°(0.4), 57.1°(0.07), 62.7°(0.13), 66.0°(0.06), 71.2°(0.17), 87.0°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64147 | 5.93 5.93 5.93
60 60 60
Ba 0.750 0.750 0.750
Sr 0.000 0.000 0.000
Te 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ag2Se.
The XRD pattern shows main peaks at: 26.1°(0.08), 30.8°(0.28), 32.0°(0.07), 33.3°(0.93), 34.2°(1.0), 38.0°(0.19), 40.0°(0.35), 41.4°(0.12), 43.1°(0.3), 43.5°(0.39), 45.3°(0.19), 47.5°(0.09), 48.7°(0.13), 50.0°(0.13), 57.5°(0.12), 60.8°(0.09), 66.9°(0.08), 70.0°(0.07), 76.7°(0.09), 79.2°(... | JVASP-86784 | 4.55 7.09 7.54
90 90 90
Ag 0.008 0.231 0.877
Ag 0.698 0.878 0.948
Ag 0.492 0.769 0.377
Ag 0.198 0.622 0.052
Ag 0.802 0.122 0.448
Ag 0.992 0.731 0.623
Ag 0.302 0.378 0.552
Ag 0.508 0.269 0.123
Se 0.879 0.493 0.329
Se 0.121 0.993 0.171
Se 0.379 0.007 0.671
Se 0.621 0.507 0.829 |
Below is a description of a material. | The chemical formula is: Ba4YHf.
The XRD pattern shows main peaks at: 15.3°(0.07), 25.2°(0.26), 29.6°(1.0), 31.0°(0.39), 44.4°(0.11), 47.2°(0.37), 51.7°(0.32), 60.7°(0.13), 61.5°(0.17), 70.4°(0.05), 72.6°(0.23), 76.1°(0.05), 83.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64272 | 7.07 7.07 7.07
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Y 0.000 0.000 0.000
Hf 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeVSe.
The XRD pattern shows main peaks at: 22.6°(0.37), 30.9°(0.64), 41.0°(0.67), 45.2°(1.0), 47.3°(0.2), 59.4°(0.2), 63.4°(0.08), 64.4°(0.07), 66.6°(0.07), 68.4°(0.13), 72.0°(0.06), 77.6°(0.37), 86.3°(0.14), 88.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-65074 | 4.51 4.51 4.51
139 139 58
Be 0.002 0.002 0.000
V 0.667 0.667 0.000
Se 0.332 0.332 0.000 |
Below is a description of a material. | The chemical formula is: YbBa2SbO6.
The XRD pattern shows main peaks at: 27.1°(1.0), 38.7°(0.3), 47.9°(0.43), 55.9°(0.19), 63.2°(0.18), 70.1°(0.07), 76.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98192 | 6.58 6.58 6.58
60 60 60
Yb 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Sb 0.500 0.500 0.500
O 0.500 0.000 0.500
O 0.000 0.500 0.000
O 0.000 0.500 0.500
O 0.500 0.500 -0.000
O 0.500 0.000 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Rb4CO4.
The XRD pattern shows main peaks at: 25.3°(0.39), 26.2°(0.18), 28.9°(0.44), 29.6°(0.82), 30.3°(0.35), 31.4°(1.0), 32.2°(0.25), 32.9°(0.14), 34.4°(0.21), 34.9°(0.31), 37.7°(0.32), 38.5°(0.18), 40.0°(0.18), 40.7°(0.15), 43.6°(0.14), 46.5°(0.12), 51.5°(0.12), 52.9°(0.19), 53.4°(0.21), 59.9... | JVASP-97865 | 5.91 6.98 8.32
88 90 90
Rb 0.736 0.129 0.400
Rb 0.230 0.458 0.397
Rb 0.716 0.006 0.833
Rb 0.912 0.414 0.966
Rb 0.216 -0.006 0.167
Rb 0.412 0.586 0.034
Rb 0.730 0.542 0.603
Rb 0.236 0.871 0.600
C 0.769 0.710 0.265
C 0.269 0.290 0.735
O 0.267 0.499 0.732
O 0.051 0.226 0.683
O 0.767 0.501 0.268
O 0.813 0.781 0.102
O 0.440... |
Below is a description of a material. | The chemical formula is: KTmI3.
The XRD pattern shows main peaks at: 11.4°(0.62), 15.5°(0.42), 24.2°(0.18), 26.0°(0.6), 27.6°(1.0), 28.7°(0.36), 31.3°(0.28), 31.8°(0.58), 32.5°(0.19), 33.4°(0.14), 38.2°(0.34), 38.7°(0.28), 39.6°(0.34), 42.2°(0.26), 43.5°(0.26), 43.9°(0.27), 48.8°(0.17), 49.6°(0.18), 51.7°(0.17), 59.5°(... | JVASP-86906 | 4.13 8.03 11.45
90 90 104
K 0.256 0.512 0.750
K 0.744 0.488 0.250
Tm 0.000 0.000 0.000
Tm 0.000 0.000 0.500
I 0.360 0.721 0.446
I 0.360 0.721 0.054
I 0.640 0.279 0.554
I 0.640 0.279 0.946
I 0.939 0.879 0.750
I 0.061 0.121 0.250 |
Below is a description of a material. | The chemical formula is: Na3Co2SbO6.
The XRD pattern shows main peaks at: 16.6°(1.0), 19.2°(0.07), 19.8°(0.11), 22.0°(0.1), 25.5°(0.09), 33.5°(0.37), 34.0°(0.21), 34.9°(0.19), 35.4°(0.38), 40.5°(0.88), 44.1°(0.07), 52.5°(0.14), 57.0°(0.13), 57.4°(0.24), 59.3°(0.25), 60.2°(0.11), 68.0°(0.11), 73.6°(0.06), 74.8°(0.1), 87... | JVASP-89042 | 5.35 5.35 5.64
99 99 119
Na 0.500 0.500 0.500
Na 0.176 0.824 0.500
Na 0.824 0.176 0.500
Co 0.338 0.662 1.000
Co 0.662 0.338 1.000
Sb 0.000 0.000 0.000
O 0.067 0.386 0.207
O 0.246 0.246 0.790
O 0.754 0.754 0.210
O 0.386 0.067 0.207
O 0.614 0.933 0.793
O 0.933 0.614 0.793 |
Below is a description of a material. | The chemical formula is: Ba4GaPb.
The XRD pattern shows main peaks at: 15.3°(0.1), 17.7°(0.06), 25.1°(0.26), 29.5°(1.0), 30.9°(0.37), 44.2°(0.12), 47.0°(0.34), 51.5°(0.31), 58.1°(0.05), 60.5°(0.13), 61.3°(0.16), 70.2°(0.06), 72.3°(0.24), 83.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64335 | 7.10 7.10 7.10
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Ga 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MnZn.
The XRD pattern shows main peaks at: 15.7°(0.39), 25.7°(0.11), 30.3°(1.0), 31.6°(0.66), 36.7°(0.2), 40.1°(0.12), 48.3°(0.37), 52.9°(0.36), 55.5°(0.09), 62.1°(0.13), 62.9°(0.28), 68.4°(0.05), 74.4°(0.23), 78.0°(0.06), 85.9°(0.07), 86.6°(0.06).
Generate atomic structure description with ... | JVASP-64549 | 6.93 6.93 6.93
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
Mn 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RuN6Cl2.
The XRD pattern shows main peaks at: 19.4°(1.0), 22.4°(0.17), 31.9°(0.85), 37.6°(0.5), 45.7°(0.44), 50.1°(0.2), 51.4°(0.07), 56.8°(0.33), 60.6°(0.18), 66.6°(0.25), 70.1°(0.18), 75.7°(0.14), 79.0°(0.05), 84.5°(0.08), 87.7°(0.09).
Generate atomic structure description with lattice length... | JVASP-90343 | 5.62 5.62 5.62
60 60 60
Ru 0.000 0.000 0.000
N 0.755 0.245 0.245
N 0.755 0.245 0.755
N 0.755 0.755 0.245
N 0.245 0.755 0.755
N 0.245 0.755 0.245
N 0.245 0.245 0.755
Cl 0.250 0.250 0.250
Cl 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Li6MnO2F4.
The XRD pattern shows main peaks at: 17.2°(1.0), 26.5°(0.39), 27.5°(0.27), 27.8°(0.67), 37.6°(0.07), 39.9°(0.3), 41.5°(0.25), 42.1°(0.12), 42.6°(0.23), 43.2°(0.08), 44.1°(0.09), 45.5°(0.07), 51.6°(0.11), 53.0°(0.08), 54.0°(0.18), 55.9°(0.09), 68.6°(0.07).
Generate atomic structure de... | JVASP-48314 | 5.42 5.43 10.90
102 102 98
Li 0.983 0.687 0.188
Li 0.036 0.591 0.665
Li 0.327 0.634 0.012
Li 0.368 0.674 0.487
Li 0.689 0.981 0.688
Li 0.593 0.034 0.166
Li 0.407 0.966 0.834
Li 0.311 0.019 0.312
Li 0.632 0.326 0.513
Li 0.673 0.366 0.988
Li 0.964 0.409 0.335
Li 0.017 0.313 0.812
Mn 0.000 0.000 0.500
Mn 0.000 0.000 0.000... |
Below is a description of a material. | The chemical formula is: Ba4TaGa.
The XRD pattern shows main peaks at: 15.6°(0.1), 25.7°(0.23), 30.2°(1.0), 31.6°(0.42), 36.6°(0.05), 45.3°(0.1), 48.2°(0.36), 52.8°(0.3), 62.0°(0.13), 62.8°(0.17), 72.0°(0.05), 74.2°(0.21), 85.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64107 | 6.94 6.94 6.94
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Ta 0.000 0.000 0.000
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4BiSb.
The XRD pattern shows main peaks at: 25.4°(0.33), 29.9°(1.0), 31.2°(0.31), 44.8°(0.14), 47.7°(0.33), 52.2°(0.3), 58.9°(0.07), 61.3°(0.13), 62.1°(0.14), 71.1°(0.07), 73.3°(0.23), 76.9°(0.05), 84.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-63972 | 7.01 7.01 7.01
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Bi 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ScTe.
The XRD pattern shows main peaks at: 15.0°(0.24), 24.7°(0.13), 29.0°(1.0), 30.3°(0.55), 35.1°(0.11), 38.4°(0.07), 43.4°(0.06), 46.2°(0.36), 50.6°(0.31), 53.1°(0.05), 59.3°(0.12), 60.1°(0.24), 70.9°(0.22), 74.3°(0.05), 81.6°(0.06).
Generate atomic structure description with lattice leng... | JVASP-64613 | 7.22 7.22 7.22
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Sc 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnPS3.
The XRD pattern shows main peaks at: 13.7°(0.73), 27.6°(0.1), 28.6°(0.06), 29.8°(0.44), 32.5°(0.07), 34.9°(1.0), 36.7°(0.06), 37.7°(0.07), 41.0°(0.05), 48.1°(0.21), 52.3°(0.37), 57.0°(0.06), 64.4°(0.14), 86.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-4603 | 6.06 6.06 6.77
98 98 119
Mn 0.333 0.667 0.000
Mn 0.667 0.333 -0.000
P 0.057 0.057 0.172
P 0.943 0.943 0.828
S 0.410 0.083 0.251
S 0.917 0.590 0.749
S 0.245 0.245 0.751
S 0.755 0.755 0.249
S 0.590 0.917 0.749
S 0.083 0.410 0.251 |
Below is a description of a material. | The chemical formula is: Ca4Ni3C5.
The XRD pattern shows main peaks at: 9.8°(1.0), 17.4°(0.58), 23.2°(0.25), 28.0°(0.18), 31.3°(0.22), 32.5°(0.17), 32.9°(0.23), 34.0°(0.76), 34.4°(0.97), 35.4°(0.3), 36.6°(0.67), 39.4°(0.44), 39.8°(0.33), 40.4°(0.38), 42.1°(0.14), 48.4°(0.42), 53.3°(0.16), 57.8°(0.14), 63.9°(0.15), 64.8... | JVASP-88565 | 3.76 5.86 9.34
76 78 71
Ca 0.100 0.198 0.601
Ca 0.744 0.675 0.837
Ca 0.256 0.325 0.163
Ca 0.900 0.802 0.399
Ni 0.542 0.752 0.164
Ni 0.000 0.000 0.000
Ni 0.458 0.248 0.836
C 0.398 0.517 0.688
C 0.500 0.000 0.000
C 0.674 0.263 0.390
C 0.326 0.737 0.610
C 0.602 0.483 0.312 |
Below is a description of a material. | The chemical formula is: BeTcRh4.
The XRD pattern shows main peaks at: 21.7°(0.5), 25.2°(0.11), 35.9°(0.11), 42.3°(1.0), 44.3°(0.67), 51.6°(0.16), 56.7°(0.12), 68.9°(0.33), 76.0°(0.27), 80.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64957 | 5.01 5.01 5.01
60 60 60
Be 0.000 0.000 0.000
Tc 0.750 0.750 0.750
Rh 0.375 0.375 0.375
Rh 0.375 0.876 0.375
Rh 0.375 0.375 0.876
Rh 0.876 0.375 0.375 |
Below is a description of a material. | The chemical formula is: Ba4SbBr.
The XRD pattern shows main peaks at: 15.4°(0.14), 25.3°(0.17), 29.7°(1.0), 31.1°(0.45), 36.0°(0.09), 44.5°(0.08), 47.3°(0.32), 51.8°(0.3), 60.9°(0.13), 61.7°(0.2), 72.8°(0.22), 76.4°(0.05), 84.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64807 | 7.05 7.05 7.05
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
Sb 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PrCu.
The XRD pattern shows main peaks at: 25.0°(0.19), 27.8°(0.73), 28.8°(0.16), 31.1°(0.8), 33.8°(0.63), 35.0°(0.62), 39.4°(1.0), 39.8°(0.41), 51.9°(0.18), 52.9°(0.41), 53.9°(0.11), 57.3°(0.26), 58.4°(0.18), 67.1°(0.16), 68.6°(0.18), 71.4°(0.15), 74.6°(0.13), 75.3°(0.12), 75.8°(0.1), 79.6°(0.... | JVASP-91658 | 4.57 5.67 7.41
90 90 90
Pr 0.250 0.377 0.679
Pr 0.250 0.123 0.179
Pr 0.750 0.623 0.321
Pr 0.750 0.877 0.821
Cu 0.250 0.881 0.536
Cu 0.250 0.619 0.036
Cu 0.750 0.119 0.464
Cu 0.750 0.381 0.964 |
Below is a description of a material. | The chemical formula is: Mg.
The XRD pattern shows main peaks at: 32.6°(0.4), 33.3°(0.16), 35.9°(1.0), 37.8°(0.95), 57.8°(0.35), 69.9°(0.13), 71.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90119 | 3.19 3.19 23.36
90 90 120
Mg 0.000 0.000 0.000
Mg 0.000 0.000 0.222
Mg 0.667 0.333 0.111
Mg 0.667 0.333 0.333
Mg 0.667 0.333 0.555
Mg 0.333 0.667 0.445
Mg 0.333 0.667 0.667
Mg 0.333 0.667 0.889
Mg 0.000 0.000 0.778 |
Below is a description of a material. | The chemical formula is: Pr.
The XRD pattern shows main peaks at: 29.7°(1.0), 34.4°(0.51), 49.5°(0.34), 58.8°(0.4), 61.6°(0.11), 72.5°(0.05), 80.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14834 | 3.69 3.69 3.69
59 60 60
Pr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2CoF6.
The XRD pattern shows main peaks at: 18.3°(0.47), 21.2°(0.13), 30.1°(1.0), 37.1°(0.45), 43.1°(0.5), 53.5°(0.36), 62.7°(0.26), 71.1°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22621 | 5.93 5.93 5.93
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Co 0.000 0.000 0.000
F 0.216 0.784 0.784
F 0.216 0.784 0.216
F 0.784 0.216 0.784
F 0.784 0.216 0.216
F 0.784 0.784 0.216
F 0.216 0.216 0.784 |
Below is a description of a material. | The chemical formula is: ZnCoO2.
The XRD pattern shows main peaks at: 35.4°(0.2), 36.7°(0.51), 42.3°(1.0), 60.5°(0.29), 62.3°(0.25), 72.1°(0.07), 73.7°(0.15), 74.5°(0.07), 78.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44249 | 5.35 5.35 5.35
32 32 32
Zn 0.000 0.000 0.000
Co 0.500 0.500 0.500
O 0.250 0.250 0.250
O 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Li3MnF6.
The XRD pattern shows main peaks at: 20.8°(1.0), 21.5°(0.37), 23.2°(0.34), 24.8°(0.51), 33.7°(0.13), 37.0°(0.18), 38.8°(0.48), 39.3°(0.13), 39.9°(0.29), 41.4°(0.2), 42.1°(0.28), 46.6°(0.09), 47.4°(0.1), 50.8°(0.15), 53.5°(0.1), 54.3°(0.09), 56.9°(0.09), 60.2°(0.1), 62.2°(0.12), 64.1°(0... | JVASP-48580 | 5.04 5.13 9.02
90 121 90
Li 0.500 0.000 0.500
Li 0.731 0.464 0.751
Li 0.500 0.500 -0.000
Li 0.269 0.964 0.749
Li 0.731 0.036 0.251
Li 0.269 0.536 0.249
Mn 0.000 0.000 0.000
Mn 0.000 0.500 0.500
F 0.249 0.334 0.429
F 0.751 0.834 0.071
F 0.080 0.815 0.428
F 0.386 0.596 0.754
F 0.614 0.404 0.246
F 0.080 0.685 0.928
F 0.24... |
Below is a description of a material. | The chemical formula is: H2O.
The XRD pattern shows main peaks at: 23.6°(0.06), 30.6°(1.0), 33.7°(0.33), 41.4°(0.14), 43.5°(0.08), 44.0°(0.16), 48.3°(0.17), 50.1°(0.06), 50.6°(0.15), 59.9°(0.05), 79.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97756 | 6.50 6.50 6.59
90 90 90
H 0.481 0.166 0.535
H 0.292 0.356 0.113
H 0.708 0.644 0.613
H 0.144 0.792 0.363
H 0.856 0.208 0.863
H 0.356 0.292 0.887
H 0.644 0.708 0.387
H 0.792 0.144 0.637
H 0.116 0.147 0.299
H 0.884 0.853 0.799
H 0.353 0.616 0.549
H 0.647 0.384 0.049
H 0.208 0.856 0.137
H 0.853 0.884 0.201
H 0.384 0.647 0.... |
Below is a description of a material. | The chemical formula is: Ca10Al6Ge9.
The XRD pattern shows main peaks at: 22.2°(0.13), 25.6°(0.84), 30.9°(0.16), 34.0°(1.0), 35.0°(0.19), 36.8°(0.1), 38.9°(0.73), 42.6°(0.09), 44.9°(0.15), 47.1°(0.22), 52.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98098 | 10.64 10.64 10.64
81 81 81
Ca 0.207 0.500 0.793
Ca 0.294 0.706 0.000
Ca 0.500 0.207 0.793
Ca 0.706 0.294 -0.000
Ca 0.500 0.500 0.500
Ca 0.344 0.052 0.344
Ca 0.294 0.000 0.706
Ca 0.000 0.000 0.000
Ca 0.500 0.793 0.207
Ca 0.793 0.500 0.207
Ca 0.948 0.656 0.656
Ca 0.656 0.656 0.948
Ca -0.000 0.706 0.294
Ca 0.656 0.948 0.6... |
Below is a description of a material. | The chemical formula is: KAgO3.
The XRD pattern shows main peaks at: 21.5°(0.51), 30.6°(1.0), 43.9°(0.36), 49.4°(0.2), 54.4°(0.35), 63.8°(0.21), 68.1°(0.09), 72.4°(0.16), 80.6°(0.07), 88.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38515 | 4.13 4.13 4.13
90 90 90
K 0.000 0.000 0.000
Ag 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: H3NO4.
The XRD pattern shows main peaks at: 20.1°(0.06), 24.2°(0.66), 24.9°(1.0), 29.2°(0.15), 30.1°(0.09), 34.3°(0.93), 35.2°(0.08), 35.7°(0.29), 39.1°(0.21), 39.6°(0.58), 40.9°(0.41), 43.6°(0.06), 45.8°(0.06), 53.0°(0.12), 59.2°(0.06), 75.6°(0.06).
Generate atomic structure description with l... | JVASP-97507 | 5.02 9.22 6.12
90 90 90
H 0.705 0.377 0.625
H 0.205 0.623 0.375
H 0.205 0.877 0.875
H 0.705 0.123 0.125
H 0.596 0.328 0.118
H 0.399 0.230 -0.023
H 0.096 0.672 -0.118
H 0.899 0.770 0.023
H 0.096 0.828 0.382
H 0.899 0.730 0.523
H 0.596 0.172 0.618
H 0.399 0.270 0.477
N 0.537 0.910 0.708
N 0.037 0.090 0.292
N 0.037 0.410 ... |
Below is a description of a material. | The chemical formula is: NaBeIn4.
The XRD pattern shows main peaks at: 17.7°(1.0), 34.3°(0.84), 35.9°(0.76), 41.6°(0.34), 45.6°(0.26), 55.0°(0.28), 60.4°(0.27), 63.4°(0.18), 71.3°(0.09), 72.2°(0.3), 76.0°(0.08), 78.8°(0.1), 86.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-65111 | 6.14 6.14 6.14
60 60 60
Na 0.250 0.250 0.250
Be 0.000 0.000 0.000
In 0.124 0.625 0.625
In 0.625 0.625 0.625
In 0.625 0.124 0.625
In 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: Ba4TlPb.
The XRD pattern shows main peaks at: 24.9°(0.41), 29.3°(1.0), 30.6°(0.28), 43.8°(0.18), 46.6°(0.34), 51.1°(0.3), 57.6°(0.08), 60.0°(0.12), 60.7°(0.12), 69.5°(0.09), 71.6°(0.22), 75.1°(0.05), 82.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64464 | 7.15 7.15 7.15
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Tl 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiMnP.
The XRD pattern shows main peaks at: 15.4°(1.0), 28.1°(0.26), 31.1°(0.06), 33.3°(0.08), 36.8°(0.24), 46.2°(0.51), 47.8°(0.22), 50.5°(0.15), 56.3°(0.06), 59.1°(0.12), 69.8°(0.07), 84.4°(0.07), 87.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-88017 | 3.81 3.81 5.75
90 90 90
Li 0.250 0.750 0.500
Li 0.750 0.250 0.500
Mn 0.250 0.750 0.000
Mn 0.750 0.250 0.000
P 0.250 0.250 0.782
P 0.750 0.750 0.218 |
Below is a description of a material. | The chemical formula is: Sr3Hf2O7.
The XRD pattern shows main peaks at: 8.3°(0.14), 16.6°(0.16), 22.3°(0.18), 30.4°(1.0), 31.2°(0.59), 42.3°(0.16), 44.2°(0.07), 44.7°(0.28), 53.5°(0.16), 55.0°(0.42), 63.2°(0.09), 65.0°(0.08), 73.9°(0.11), 89.0°(0.06).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-52552 | 5.74 5.74 11.06
90 105 90
Sr 0.061 0.250 0.623
Sr 0.439 0.250 0.377
Sr 0.561 0.750 0.623
Sr 0.250 0.250 0.000
Sr 0.750 0.750 0.000
Sr 0.939 0.750 0.377
Hf 0.152 0.750 0.804
Hf 0.652 0.250 0.804
Hf 0.348 0.750 0.196
Hf 0.848 0.250 0.196
O 0.647 0.949 0.193
O 0.954 0.449 0.807
O 0.853 0.949 0.807
O 0.546 0.449 0.193
O 0.... |
Below is a description of a material. | The chemical formula is: YInCo2.
The XRD pattern shows main peaks at: 12.4°(0.1), 31.3°(0.95), 33.7°(0.13), 35.8°(0.31), 37.9°(0.32), 38.3°(1.0), 42.0°(0.26), 44.5°(0.51), 45.5°(0.41), 48.1°(0.13), 59.2°(0.15), 60.7°(0.16), 61.5°(0.13), 63.7°(0.16), 65.2°(0.11), 66.0°(0.17), 68.7°(0.16), 75.8°(0.08), 79.3°(0.11), 86.1°... | JVASP-91568 | 3.99 5.02 7.13
90 90 90
Y 0.500 0.750 0.279
Y 0.500 0.250 0.721
In 0.000 0.750 0.649
In 0.000 0.250 0.351
Co 0.000 0.500 0.000
Co 0.000 0.000 0.000
Co 0.500 0.750 0.908
Co 0.500 0.250 0.092 |
Below is a description of a material. | The chemical formula is: TlCuHSeO5.
The XRD pattern shows main peaks at: 9.7°(0.12), 19.4°(0.2), 22.5°(0.13), 24.6°(0.72), 25.8°(1.0), 27.0°(0.11), 28.8°(0.51), 29.9°(0.22), 30.5°(0.17), 31.6°(0.32), 32.6°(0.11), 33.2°(0.4), 34.2°(0.39), 37.8°(0.48), 39.9°(0.11), 42.3°(0.17), 44.3°(0.14), 50.7°(0.18), 53.2°(0.3), 62.2°... | JVASP-85793 | 9.12 5.97 4.59
90 94 90
Tl 0.612 0.250 0.884
Tl 0.388 0.750 0.116
Cu 0.000 0.500 0.000
Cu 0.000 0.000 0.000
H 0.901 0.250 0.591
H 0.099 0.750 0.409
Se 0.234 0.250 0.512
Se 0.766 0.750 0.488
O 0.619 0.750 0.677
O 0.381 0.250 0.323
O 0.222 0.017 0.708
O 0.778 0.517 0.292
O 0.898 0.250 0.805
O 0.222 0.483 0.708
O 0.102 0.... |
Below is a description of a material. | The chemical formula is: Ba3Nb2CoO9.
The XRD pattern shows main peaks at: 30.7°(1.0), 37.8°(0.09), 43.9°(0.3), 54.6°(0.34), 63.9°(0.16), 72.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86588 | 5.82 5.82 7.15
89 90 120
Ba 0.667 0.333 0.336
Ba 0.000 0.000 0.000
Ba 0.333 0.667 0.664
Nb 0.333 0.667 0.179
Nb 0.667 0.333 0.821
Co 0.000 0.000 0.500
O 0.500 0.500 0.000
O 0.170 0.339 0.328
O 0.830 0.661 0.672
O -0.000 0.500 0.000
O 0.170 0.830 0.328
O 0.339 0.170 0.672
O 0.830 0.170 0.672
O 0.661 0.830 0.328
O 0.500 ... |
Below is a description of a material. | The chemical formula is: KGaTe2.
The XRD pattern shows main peaks at: 14.8°(0.41), 22.4°(0.06), 25.1°(1.0), 27.0°(0.34), 31.9°(0.28), 41.0°(0.22), 42.2°(0.26), 45.8°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90441 | 7.93 7.93 7.24
123 123 90
K 0.250 0.750 0.500
K 0.000 0.000 0.000
Ga 0.750 0.250 0.500
Ga 0.500 0.500 -0.000
Te 0.457 0.375 0.250
Te 0.125 0.543 0.750
Te 0.625 0.207 0.750
Te 0.793 0.875 0.250 |
Below is a description of a material. | The chemical formula is: Ba4MnFe.
The XRD pattern shows main peaks at: 15.7°(0.44), 25.7°(0.09), 30.3°(1.0), 31.6°(0.66), 36.7°(0.22), 40.1°(0.13), 48.3°(0.37), 52.9°(0.36), 55.5°(0.11), 62.1°(0.12), 62.9°(0.27), 66.1°(0.05), 68.4°(0.06), 74.4°(0.23), 78.1°(0.05), 85.9°(0.06), 86.7°(0.06).
Generate atomic structure des... | JVASP-64061 | 6.93 6.93 6.93
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Mn 0.000 0.000 0.000
Fe 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li4MnO2F2.
The XRD pattern shows main peaks at: 16.7°(0.54), 21.5°(0.46), 21.9°(0.45), 27.1°(0.27), 28.8°(0.79), 32.0°(1.0), 33.7°(0.36), 36.4°(0.42), 37.4°(0.16), 38.1°(0.22), 42.4°(0.35), 44.6°(0.44), 49.0°(0.27), 53.9°(0.23), 55.4°(0.18), 55.9°(0.19), 59.2°(0.24), 59.6°(0.14), 64.3°(0.2), 65... | JVASP-48805 | 5.38 5.38 6.58
90 90 98
Li 0.166 0.834 0.500
Li 0.166 0.834 0.000
Li 0.580 0.896 0.250
Li 0.104 0.420 0.750
Li 0.420 0.104 0.750
Li 0.896 0.580 0.250
Li 0.834 0.166 0.000
Li 0.834 0.166 0.500
Mn 0.382 0.382 0.250
Mn 0.618 0.618 0.750
O 0.252 0.697 0.250
O 0.303 0.748 0.750
O 0.748 0.303 0.750
O 0.697 0.252 0.250
F 0.80... |
Below is a description of a material. | The chemical formula is: Sn3Te3Ir2.
The XRD pattern shows main peaks at: 13.2°(0.08), 18.7°(0.62), 23.0°(0.1), 26.6°(0.2), 29.8°(1.0), 32.7°(0.11), 35.4°(0.38), 37.9°(0.09), 40.3°(0.07), 42.6°(0.87), 46.9°(0.59), 49.0°(0.09), 56.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-97393 | 9.49 9.49 9.49
89 89 89
Sn 0.824 0.340 0.500
Sn 0.002 0.676 0.841
Sn 0.324 0.159 0.998
Sn 0.159 0.998 0.324
Sn 0.841 0.002 0.676
Sn 0.676 0.841 0.002
Sn 0.998 0.324 0.159
Sn 0.340 0.500 0.824
Sn 0.500 0.176 0.660
Sn 0.660 0.500 0.176
Sn 0.176 0.660 0.500
Sn 0.500 0.824 0.340
Te 0.350 0.497 0.154
Te 0.000 0.654 0.150
Te... |
Below is a description of a material. | The chemical formula is: Nb2Br5.
The XRD pattern shows main peaks at: 10.7°(1.0), 13.0°(0.77), 17.2°(0.2), 26.2°(0.14), 29.6°(0.1), 30.1°(0.31), 30.6°(0.55), 32.5°(0.09), 34.8°(0.2), 36.0°(0.31), 36.8°(0.35), 37.3°(0.11), 39.9°(0.4), 40.3°(0.29), 42.3°(0.22), 44.7°(0.21), 47.5°(0.11), 53.2°(0.19), 54.1°(0.11), 61.5°(0.... | JVASP-86734 | 6.03 8.55 8.55
105 90 90
Nb 0.000 0.862 0.862
Nb 0.500 0.862 0.862
Nb 0.500 0.138 0.138
Nb 0.000 0.138 0.138
Br 0.250 0.340 0.026
Br 0.250 0.251 0.403
Br 0.750 0.129 0.871
Br 0.250 0.871 0.129
Br 0.750 0.403 0.251
Br 0.250 0.597 0.749
Br 0.750 0.026 0.340
Br 0.750 0.749 0.597
Br 0.250 0.974 0.660
Br 0.750 0.660 0.974 |
Below is a description of a material. | The chemical formula is: LiMnO4.
The XRD pattern shows main peaks at: 19.4°(0.31), 24.1°(1.0), 25.8°(0.68), 28.6°(0.18), 32.5°(0.15), 34.8°(0.25), 36.0°(0.12), 36.4°(0.17), 39.3°(0.23), 42.0°(0.16), 46.9°(0.09), 49.0°(0.1), 53.1°(0.13), 58.0°(0.06), 59.2°(0.07), 63.6°(0.2), 68.1°(0.05), 75.3°(0.05).
Generate atomic str... | JVASP-98001 | 4.97 4.97 6.24
90 90 112
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Mn 0.361 0.639 0.750
Mn 0.639 0.361 0.250
O 0.250 0.750 0.961
O 0.717 0.768 0.750
O 0.750 0.250 0.039
O 0.750 0.250 0.461
O 0.250 0.750 0.539
O 0.768 0.717 0.250
O 0.232 0.283 0.750
O 0.283 0.232 0.250 |
Below is a description of a material. | The chemical formula is: Ca3Ni7B2.
The XRD pattern shows main peaks at: 12.4°(0.12), 20.4°(0.5), 25.0°(0.13), 35.7°(0.35), 37.3°(0.32), 38.0°(0.4), 39.4°(0.64), 40.9°(1.0), 41.5°(0.85), 43.5°(1.0), 46.1°(0.27), 50.9°(0.4), 53.7°(0.2), 65.6°(0.09), 73.9°(0.41).
Generate atomic structure description with lattice lengths,... | JVASP-87047 | 7.70 7.70 7.70
38 38 38
Ca 0.645 0.645 0.645
Ca 0.355 0.355 0.355
Ca 0.500 0.500 0.500
Ni 0.062 0.572 0.062
Ni 0.062 0.062 0.572
Ni 0.572 0.062 0.062
Ni 0.428 0.938 0.938
Ni 0.938 0.938 0.428
Ni 0.938 0.428 0.938
Ni 0.000 0.000 0.000
B 0.831 0.831 0.831
B 0.169 0.169 0.169 |
Below is a description of a material. | The chemical formula is: Ba4VTc.
The XRD pattern shows main peaks at: 16.2°(0.28), 26.7°(0.12), 31.4°(1.0), 32.8°(0.61), 38.1°(0.15), 41.6°(0.08), 47.1°(0.05), 50.1°(0.34), 54.9°(0.32), 57.7°(0.07), 64.6°(0.11), 65.5°(0.24), 77.5°(0.2), 81.4°(0.05).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64020 | 6.69 6.69 6.69
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
V 0.000 0.000 0.000
Tc 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4VPb.
The XRD pattern shows main peaks at: 15.5°(0.15), 17.9°(0.09), 25.4°(0.22), 29.9°(1.0), 31.3°(0.44), 36.3°(0.05), 44.8°(0.1), 47.7°(0.37), 52.2°(0.28), 61.4°(0.13), 62.2°(0.18), 73.4°(0.22), 84.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64206 | 7.00 7.00 7.00
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
V 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ScGeOs.
The XRD pattern shows main peaks at: 14.6°(0.33), 25.5°(0.57), 36.4°(0.8), 39.4°(1.0), 44.9°(0.29), 47.6°(0.63), 52.7°(0.17), 59.4°(0.06), 61.2°(0.12), 67.7°(0.26), 71.6°(0.13), 73.4°(0.32), 84.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-90175 | 3.48 6.99 6.99
119 90 90
Sc 0.500 0.598 0.000
Sc 0.500 0.402 0.402
Sc 0.500 1.000 0.598
Ge 0.000 0.333 0.667
Ge 0.000 0.667 0.333
Ge 0.500 1.000 0.000
Os 0.000 0.256 -0.000
Os 0.000 0.744 0.744
Os 0.000 1.000 0.256 |
Below is a description of a material. | The chemical formula is: KBaV.
The XRD pattern shows main peaks at: 18.5°(0.8), 30.4°(1.0), 35.8°(0.43), 43.6°(0.17), 47.7°(0.2), 54.1°(0.35), 57.6°(0.14), 63.3°(0.11), 66.6°(0.14), 71.8°(0.14), 74.9°(0.05), 83.0°(0.08), 87.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-64392 | 5.88 5.88 5.88
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
V 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4MgMo.
The XRD pattern shows main peaks at: 15.7°(0.43), 25.7°(0.1), 30.2°(1.0), 31.6°(0.71), 36.7°(0.2), 40.1°(0.13), 48.2°(0.35), 52.8°(0.35), 55.5°(0.1), 62.1°(0.14), 62.9°(0.3), 68.3°(0.05), 74.3°(0.23), 78.0°(0.06), 85.9°(0.07), 86.6°(0.06).
Generate atomic structure description with lat... | JVASP-63928 | 6.93 6.93 6.93
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
Mg 0.250 0.250 0.250
Mo 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: H9BrO4.
The XRD pattern shows main peaks at: 15.7°(0.98), 17.4°(1.0), 21.4°(0.34), 22.2°(0.53), 23.5°(0.45), 25.5°(0.37), 26.2°(0.41), 26.6°(0.61), 27.1°(0.64), 27.7°(0.66), 28.5°(0.6), 29.5°(0.5), 30.5°(0.83), 31.7°(1.0), 32.4°(0.97), 33.5°(0.33), 34.1°(0.49), 36.7°(0.27), 40.8°(0.3), 43.7°(0.... | JVASP-98302 | 6.92 11.31 7.21
86 107 87
H 0.331 0.168 0.988
H 0.867 0.745 0.294
H 0.919 0.655 0.491
H 0.339 0.435 0.524
H 0.188 0.321 0.489
H 0.657 0.875 0.661
H 0.808 0.837 0.534
H 0.619 0.519 0.671
H 0.572 0.147 0.388
H 0.605 0.994 0.435
H 0.367 0.060 0.344
H 0.855 0.506 0.170
H 0.004 0.510 0.043
H 0.142 0.439 0.315
H 0.989 0.029 ... |
Below is a description of a material. | The chemical formula is: Ru.
The XRD pattern shows main peaks at: 41.0°(1.0), 47.7°(0.48), 69.7°(0.31), 84.2°(0.34), 88.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16085 | 2.70 2.70 2.70
60 59 60
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4LaBi.
The XRD pattern shows main peaks at: 24.4°(0.34), 28.7°(1.0), 30.0°(0.32), 43.0°(0.15), 45.7°(0.37), 50.0°(0.29), 56.4°(0.07), 58.7°(0.13), 59.5°(0.13), 68.0°(0.08), 70.1°(0.24), 80.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64749 | 7.29 7.29 7.29
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
La 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: K2Al2B2O7.
The XRD pattern shows main peaks at: 20.7°(0.08), 21.1°(0.1), 26.2°(0.09), 29.7°(1.0), 33.6°(0.09), 36.2°(0.29), 37.8°(0.14), 42.0°(0.13), 43.1°(0.14), 45.7°(0.07), 47.5°(0.05), 57.5°(0.08), 61.1°(0.15), 64.6°(0.06).
Generate atomic structure description with lattice lengths, angles,... | JVASP-97443 | 8.60 8.60 8.40
90 90 120
K 0.354 0.000 0.500
K 0.000 0.315 0.000
K 0.315 0.000 0.000
K 0.646 0.646 0.500
K 0.685 0.685 0.000
K 0.000 0.354 0.500
Al 0.000 0.000 0.705
Al 0.667 0.333 0.225
Al 0.333 0.667 0.775
Al 0.000 0.000 0.295
Al 0.333 0.667 0.187
Al 0.667 0.333 0.813
B 0.665 0.999 0.742
B 0.666 0.001 0.258
B 0.999 0... |
Below is a description of a material. | The chemical formula is: Li3Fe7O12.
The XRD pattern shows main peaks at: 9.4°(0.13), 18.9°(0.57), 20.7°(0.23), 21.2°(0.07), 21.8°(0.16), 22.8°(0.06), 24.6°(0.4), 28.2°(0.09), 32.9°(0.14), 36.9°(0.11), 37.5°(0.07), 38.3°(0.12), 38.7°(0.23), 44.7°(1.0), 45.4°(0.46), 59.0°(0.07), 65.2°(0.36), 66.1°(0.26), 83.1°(0.11), 83.... | JVASP-47772 | 4.94 4.94 9.57
84 95 59
Li 0.323 0.839 0.993
Li 0.839 0.323 0.507
Li 0.921 0.921 0.750
Fe 0.077 0.077 0.250
Fe -0.003 0.517 0.986
Fe 0.253 0.253 0.750
Fe 0.517 -0.003 0.514
Fe 0.418 0.418 0.250
Fe 0.574 0.574 0.750
Fe 0.756 0.756 0.250
O 0.964 0.225 0.864
O 0.605 0.864 0.862
O 0.467 0.716 0.358
O 0.780 0.051 0.365
O 0.... |
Below is a description of a material. | The chemical formula is: Nd5Ir3.
The XRD pattern shows main peaks at: 22.3°(0.29), 28.6°(0.37), 31.8°(0.35), 32.5°(0.48), 33.9°(0.05), 35.7°(1.0), 36.3°(0.24), 37.2°(0.3), 38.4°(0.14), 39.8°(0.12), 42.3°(0.17), 45.0°(0.24), 45.7°(0.2), 48.7°(0.06), 57.1°(0.12), 59.7°(0.15), 61.3°(0.07), 66.9°(0.12), 71.5°(0.1), 76.0°(0... | JVASP-98736 | 6.59 11.23 11.23
90 90 90
Nd 0.118 0.042 0.340
Nd 0.500 0.750 0.250
Nd 0.500 0.250 0.750
Nd 0.000 0.250 0.750
Nd 0.000 0.750 0.250
Nd 0.618 0.160 0.458
Nd 0.618 0.042 0.160
Nd 0.618 0.458 0.340
Nd 0.882 0.542 0.840
Nd 0.882 0.660 0.542
Nd 0.618 0.340 0.042
Nd 0.882 0.958 0.660
Nd 0.382 0.660 0.958
Nd 0.382 0.840 0.542
... |
Below is a description of a material. | The chemical formula is: Ba4ScPb.
The XRD pattern shows main peaks at: 15.1°(0.15), 17.5°(0.09), 24.8°(0.22), 29.2°(1.0), 30.5°(0.43), 35.4°(0.06), 39.7°(0.06), 43.7°(0.1), 46.5°(0.37), 50.9°(0.31), 59.8°(0.13), 60.5°(0.18), 69.3°(0.05), 71.4°(0.24), 82.3°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-64148 | 7.17 7.17 7.17
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Sc 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CeCuSe2.
The XRD pattern shows main peaks at: 20.8°(0.19), 22.6°(0.6), 29.3°(0.72), 30.7°(1.0), 31.9°(0.63), 33.2°(0.16), 34.5°(0.82), 36.1°(0.47), 38.0°(0.2), 38.3°(0.41), 39.0°(0.28), 39.4°(0.41), 39.9°(0.18), 40.9°(0.18), 45.6°(0.34), 47.2°(0.24), 50.4°(0.18), 50.8°(0.34), 55.2°(0.13), 65.4°... | JVASP-97586 | 6.67 7.24 7.53
90 90 96
Ce 0.690 0.299 0.548
Ce 0.310 0.201 0.048
Ce 0.310 0.701 0.452
Ce 0.690 0.799 0.952
Cu 0.059 0.539 0.838
Cu 0.941 0.461 0.162
Cu 0.059 0.039 0.662
Cu 0.941 0.961 0.338
Se 0.413 -0.000 0.725
Se 0.413 0.500 0.775
Se 0.587 0.500 0.225
Se 0.587 0.000 0.275
Se 0.897 0.715 0.610
Se 0.103 0.785 0.110
S... |
Below is a description of a material. | The chemical formula is: Nd2Ga5Cu3.
The XRD pattern shows main peaks at: 22.8°(0.05), 29.9°(0.22), 33.7°(0.76), 34.8°(1.0), 42.8°(0.67), 46.7°(0.11), 49.4°(0.3), 55.6°(0.37), 56.4°(0.06), 62.1°(0.2), 67.4°(0.23), 72.6°(0.08), 73.2°(0.24), 83.2°(0.06), 88.1°(0.1).
Generate atomic structure description with lattice lengt... | JVASP-107745 | 4.22 4.22 10.25
90 90 90
Nd 0.500 0.000 0.743
Nd 0.000 0.500 0.257
Ga 0.000 0.500 0.863
Ga 0.500 0.000 0.381
Ga 0.500 0.000 0.137
Ga 0.000 0.500 0.619
Ga 0.500 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.000 0.000 0.000
Cu 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeTcCl4.
The XRD pattern shows main peaks at: 18.8°(0.34), 21.7°(0.33), 30.9°(0.36), 36.5°(1.0), 38.1°(0.34), 48.5°(0.08), 49.9°(0.16), 55.0°(0.14), 58.7°(0.33), 64.5°(0.21), 67.8°(0.06), 68.9°(0.07), 73.2°(0.06), 76.4°(0.11), 77.4°(0.1).
Generate atomic structure description with lattice lengt... | JVASP-65033 | 5.78 5.78 5.78
60 60 60
Be 0.000 0.000 0.000
Tc 0.250 0.250 0.250
Cl 0.125 0.625 0.625
Cl 0.625 0.625 0.625
Cl 0.625 0.125 0.625
Cl 0.625 0.625 0.125 |
Below is a description of a material. | The chemical formula is: Ba4CaFe.
The XRD pattern shows main peaks at: 14.9°(0.49), 24.5°(0.07), 28.8°(1.0), 30.1°(0.71), 34.9°(0.23), 38.2°(0.15), 45.9°(0.37), 50.2°(0.35), 52.7°(0.12), 58.9°(0.12), 59.7°(0.31), 62.6°(0.06), 64.8°(0.07), 70.4°(0.22), 73.8°(0.06), 81.0°(0.06), 81.7°(0.06).
Generate atomic structure des... | JVASP-64108 | 7.27 7.27 7.27
60 60 60
Ba 0.120 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.120 0.627
Ba 0.627 0.627 0.120
Ca 0.250 0.250 0.250
Fe 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li4MnV3O8.
The XRD pattern shows main peaks at: 18.3°(1.0), 35.9°(0.43), 37.5°(0.11), 43.5°(0.95), 47.6°(0.14), 57.4°(0.14), 63.0°(0.25), 63.4°(0.25), 66.6°(0.15), 80.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48391 | 5.87 5.91 5.91
120 119 90
Li 0.501 0.996 0.494
Li 0.001 0.996 0.494
Li 0.501 0.496 0.994
Li 0.001 0.496 0.994
Mn 0.001 0.996 0.994
V 0.501 0.996 0.993
V 0.001 0.496 0.494
V 0.501 0.496 0.494
O 0.261 0.242 0.008
O 0.755 0.242 0.008
O 0.755 0.736 0.502
O 0.256 0.741 0.503
O 0.746 0.251 0.484
O 0.247 0.256 0.485
O 0.247 0... |
Below is a description of a material. | The chemical formula is: HoCoSn2.
The XRD pattern shows main peaks at: 8.1°(0.48), 21.6°(0.15), 24.6°(0.14), 25.9°(0.07), 29.8°(0.25), 36.1°(1.0), 38.8°(0.13), 40.5°(0.23), 41.6°(0.14), 43.8°(0.17), 48.1°(0.11), 55.4°(0.06), 59.9°(0.08), 61.1°(0.12), 70.8°(0.12), 75.4°(0.11).
Generate atomic structure description with ... | JVASP-98048 | 4.45 4.14 11.07
100 90 90
Ho 0.750 0.843 0.686
Ho 0.250 0.157 0.314
Co 0.750 0.251 0.501
Co 0.250 0.749 0.499
Sn 0.750 0.458 0.915
Sn 0.250 0.542 0.085
Sn 0.750 0.683 0.366
Sn 0.250 0.317 0.634 |
Below is a description of a material. | The chemical formula is: Ba4SbPb.
The XRD pattern shows main peaks at: 25.3°(0.32), 29.8°(1.0), 31.1°(0.31), 44.6°(0.14), 47.5°(0.37), 52.0°(0.31), 58.7°(0.06), 61.1°(0.13), 61.9°(0.14), 70.9°(0.07), 73.1°(0.22), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64275 | 7.03 7.03 7.03
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Sb 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ScBe2Cu.
The XRD pattern shows main peaks at: 26.3°(0.93), 43.6°(1.0), 51.6°(0.4), 63.4°(0.14), 69.8°(0.15), 80.1°(0.27), 86.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64995 | 4.15 4.15 4.15
120 120 89
Sc 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Cu 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: EuPd2.
The XRD pattern shows main peaks at: 32.8°(0.4), 38.7°(1.0), 40.5°(0.29), 62.5°(0.33), 68.8°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85863 | 5.46 5.46 5.46
60 60 60
Eu 0.125 0.125 0.125
Eu 0.875 0.875 0.875
Pd 0.500 0.000 0.500
Pd 0.000 0.500 0.500
Pd 0.500 0.500 0.500
Pd 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: SmMnSi2.
The XRD pattern shows main peaks at: 20.3°(0.08), 22.6°(0.2), 24.6°(0.33), 30.7°(0.15), 32.0°(0.13), 33.9°(0.43), 35.2°(1.0), 38.3°(0.16), 45.0°(0.2), 45.6°(0.19), 47.4°(0.15), 52.2°(0.1), 57.5°(0.08), 58.0°(0.18), 60.5°(0.09), 66.0°(0.12), 67.5°(0.13), 71.8°(0.08), 76.6°(0.1), 77.5°(0... | JVASP-91798 | 3.98 4.03 8.98
102 90 90
Sm 0.750 0.102 0.204
Sm 0.250 0.898 0.796
Mn 0.750 0.750 0.499
Mn 0.250 0.250 0.501
Si 0.750 0.322 0.644
Si 0.250 0.678 0.356
Si 0.750 0.463 0.927
Si 0.250 0.537 0.073 |
Below is a description of a material. | The chemical formula is: ICl.
The XRD pattern shows main peaks at: 10.1°(0.23), 14.5°(0.74), 20.3°(0.4), 22.9°(0.28), 23.7°(1.0), 24.0°(0.36), 26.8°(0.35), 28.2°(0.3), 29.8°(0.16), 30.2°(0.18), 31.5°(0.61), 35.5°(0.14), 36.6°(0.16), 37.2°(0.26), 41.4°(0.21), 43.5°(0.26), 45.1°(0.15), 48.4°(0.24), 55.1°(0.23), 56.7°(0.1... | JVASP-85283 | 4.33 15.29 8.80
82 90 90
I 0.512 0.764 0.179
I 0.012 0.736 0.821
I 0.753 0.411 0.746
I 0.747 0.911 0.746
I 0.253 0.089 0.254
I -0.012 0.264 0.179
I 0.247 0.589 0.254
I 0.488 0.236 0.821
Cl 0.256 0.585 0.931
Cl 0.744 0.415 0.069
Cl 0.239 0.596 0.528
Cl 0.756 0.915 0.069
Cl 0.261 0.096 0.528
Cl 0.244 0.085 0.931
Cl 0.761... |
Below is a description of a material. | The chemical formula is: CdSO3.
The XRD pattern shows main peaks at: 12.7°(0.64), 17.6°(0.35), 22.6°(0.38), 23.7°(0.18), 25.4°(0.72), 26.6°(1.0), 28.8°(0.82), 30.1°(0.61), 33.1°(0.66), 33.5°(0.19), 34.2°(0.17), 38.5°(0.26), 41.5°(0.13), 43.6°(0.13), 44.4°(0.12), 46.0°(0.21), 48.9°(0.21), 51.5°(0.24), 54.0°(0.18), 62.8°... | JVASP-97866 | 5.62 8.50 12.61
90 90 99
Cd 0.677 0.882 0.420
Cd 0.133 0.644 0.256
Cd 0.323 0.618 0.920
Cd 0.867 0.356 0.744
Cd 0.867 0.856 0.756
Cd 0.323 0.118 0.580
Cd 0.677 0.382 0.080
Cd 0.133 0.144 0.244
S 0.906 0.258 0.475
S 0.906 0.758 0.025
S 0.094 0.242 0.975
S 0.094 0.742 0.525
S 0.463 0.032 0.829
S 0.537 0.968 0.171
S 0.537... |
Below is a description of a material. | The chemical formula is: Li2CoO2F.
The XRD pattern shows main peaks at: 6.4°(1.0), 12.7°(0.29), 19.1°(0.53), 25.6°(0.08), 36.5°(0.07), 37.1°(0.3), 38.8°(0.07), 41.5°(0.08), 45.1°(0.66), 49.4°(0.09), 65.7°(0.16), 69.1°(0.08), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-48474 | 2.84 2.84 13.91
90 90 119
Li 0.667 0.333 0.334
Li 0.333 0.667 0.666
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Co 0.667 0.333 0.834
Co 0.333 0.667 0.166
O 0.667 0.333 0.093
O 0.333 0.667 0.907
O 0.000 0.000 0.240
O 0.000 0.000 0.760
F 0.667 0.333 0.583
F 0.333 0.667 0.417 |
Below is a description of a material. | The chemical formula is: Ba4ScSe.
The XRD pattern shows main peaks at: 15.2°(0.38), 24.9°(0.1), 29.3°(1.0), 30.6°(0.66), 35.5°(0.2), 38.8°(0.12), 46.7°(0.33), 51.1°(0.35), 53.6°(0.09), 60.0°(0.12), 60.7°(0.27), 71.7°(0.21), 75.1°(0.05), 82.6°(0.07), 83.3°(0.06).
Generate atomic structure description with lattice length... | JVASP-64336 | 7.15 7.15 7.15
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Sc 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2FeW.
The XRD pattern shows main peaks at: 27.8°(1.0), 32.2°(0.23), 46.1°(0.79), 54.7°(0.51), 57.3°(0.07), 67.3°(0.12), 74.3°(0.19), 76.5°(0.09), 85.4°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64917 | 3.94 3.94 3.94
120 120 89
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Fe 0.500 0.500 0.000
W 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: H3N.
The XRD pattern shows main peaks at: 30.1°(0.42), 31.2°(0.45), 34.0°(1.0), 43.9°(0.15), 53.6°(0.05), 57.4°(0.12), 63.3°(0.06), 64.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85669 | 3.44 5.91 5.73
90 90 90
H 0.625 0.707 0.270
H 0.875 0.293 0.770
H 0.125 0.793 0.730
H 0.375 0.207 0.230
H 0.019 0.845 0.186
H 0.481 0.155 0.686
H 0.519 0.655 0.814
H 0.981 0.345 0.314
H 0.771 0.935 0.412
H 0.729 0.065 0.912
H 0.271 0.565 0.588
H 0.229 0.435 0.088
N 0.741 0.866 0.248
N 0.759 0.134 0.748
N 0.241 0.634 0.... |
Below is a description of a material. | The chemical formula is: K3CO3F.
The XRD pattern shows main peaks at: 26.2°(0.16), 29.2°(0.57), 29.9°(0.71), 33.5°(0.75), 35.7°(1.0), 37.3°(0.86), 38.6°(0.27), 46.8°(0.4), 53.8°(0.25), 70.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87109 | 6.86 6.86 6.86
65 65 65
K 0.250 0.819 0.681
K 0.819 0.681 0.250
K 0.681 0.250 0.819
K 0.750 0.181 0.319
K 0.181 0.319 0.750
K 0.319 0.750 0.181
C 0.750 0.750 0.750
C 0.250 0.250 0.250
O 0.250 0.425 0.075
O 0.425 0.075 0.250
O 0.075 0.250 0.425
O 0.750 0.575 0.925
O 0.925 0.750 0.575
O 0.575 0.925 0.750
F 0.500 0.500 0.... |
Below is a description of a material. | The chemical formula is: Ba4PPb.
The XRD pattern shows main peaks at: 15.7°(0.18), 18.1°(0.12), 25.8°(0.19), 30.3°(1.0), 31.7°(0.45), 36.7°(0.06), 40.2°(0.06), 41.3°(0.06), 45.4°(0.09), 48.3°(0.34), 52.9°(0.28), 62.2°(0.13), 63.0°(0.18), 74.5°(0.23), 86.1°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-63973 | 6.92 6.92 6.92
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
P 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeSO4.
The XRD pattern shows main peaks at: 20.2°(0.18), 21.0°(0.59), 24.3°(0.42), 25.0°(1.0), 33.9°(0.7), 34.5°(0.49), 35.8°(0.62), 37.3°(0.19), 38.8°(0.23), 45.4°(0.24), 49.8°(0.15), 51.3°(0.36), 55.6°(0.18), 56.6°(0.09), 58.4°(0.08), 60.1°(0.09), 62.8°(0.24), 63.8°(0.13), 65.5°(0.18), 68.0°(... | JVASP-97344 | 4.82 6.61 8.81
90 90 90
Fe 0.000 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.500 0.500 0.500
Fe 0.500 0.000 0.500
S 0.976 0.750 0.677
S 0.476 0.250 0.823
S 0.024 0.250 0.323
S 0.524 0.750 0.177
O 0.340 0.437 0.876
O 0.840 0.563 0.624
O 0.660 0.937 0.124
O 0.160 0.063 0.376
O 0.227 0.750 0.126
O 0.340 0.063 0.876
O 0.840 0.93... |
Below is a description of a material. | The chemical formula is: MgMnF6.
The XRD pattern shows main peaks at: 20.0°(0.09), 22.0°(0.22), 24.9°(1.0), 34.3°(0.2), 42.2°(0.45), 44.9°(0.05), 51.1°(0.16), 56.0°(0.32), 59.3°(0.07), 64.6°(0.06), 66.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107786 | 5.26 5.26 5.26
55 55 55
Mg 0.500 0.500 0.500
Mn 0.000 0.000 0.000
F 0.630 0.896 0.236
F 0.896 0.236 0.630
F 0.764 0.370 0.104
F 0.104 0.764 0.370
F 0.370 0.104 0.764
F 0.236 0.630 0.896 |
Below is a description of a material. | The chemical formula is: MnTe.
The XRD pattern shows main peaks at: 26.9°(0.28), 31.1°(1.0), 44.6°(0.76), 52.9°(0.13), 55.4°(0.26), 64.9°(0.11), 73.7°(0.24), 82.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91526 | 4.06 8.12 5.75
90 90 90
Mn 0.750 0.375 0.250
Mn 0.750 0.875 0.250
Mn 0.250 0.625 0.750
Mn 0.250 0.125 0.750
Te 0.750 0.375 0.750
Te 0.750 0.875 0.750
Te 0.250 0.625 0.250
Te 0.250 0.125 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CoSe.
The XRD pattern shows main peaks at: 15.9°(0.33), 26.1°(0.12), 30.7°(1.0), 32.1°(0.62), 37.2°(0.17), 40.7°(0.09), 46.0°(0.05), 48.9°(0.33), 53.6°(0.36), 56.3°(0.08), 63.0°(0.12), 63.9°(0.24), 75.5°(0.22), 79.3°(0.05), 87.3°(0.07), 88.1°(0.05).
Generate atomic structure description with... | JVASP-64614 | 6.84 6.84 6.84
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Co 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2PdO2.
The XRD pattern shows main peaks at: 18.0°(0.83), 20.9°(0.42), 29.5°(0.53), 30.1°(0.45), 34.9°(1.0), 38.4°(0.83), 42.7°(0.9), 54.1°(0.23), 55.9°(0.19), 58.4°(0.44), 61.2°(0.1), 61.9°(0.09), 65.8°(0.08), 66.7°(0.09), 69.9°(0.29).
Generate atomic structure description with lattice lengths... | JVASP-22560 | 3.16 5.46 5.46
67 73 73
K 0.176 0.324 0.324
K 0.824 0.676 0.676
Pd 0.000 0.000 0.000
O 0.500 0.221 0.779
O 0.500 0.779 0.221 |
Below is a description of a material. | The chemical formula is: CaB3H5O8.
The XRD pattern shows main peaks at: 15.9°(0.44), 17.5°(0.17), 22.3°(0.49), 23.1°(0.53), 27.1°(0.62), 28.7°(1.0), 31.0°(0.43), 31.5°(0.14), 32.4°(0.26), 35.4°(0.6), 37.8°(0.24), 39.1°(0.23), 40.9°(0.12), 42.0°(0.48), 43.6°(0.21), 44.1°(0.38), 45.1°(0.33), 45.5°(0.48), 46.4°(0.47), 48.... | JVASP-97636 | 6.07 8.78 11.15
90 90 110
Ca 0.262 0.119 0.706
Ca 0.740 0.386 0.289
Ca 0.260 0.614 0.789
Ca 0.738 0.881 0.206
B 0.318 0.084 0.290
B 0.509 0.974 0.450
B 0.166 0.786 0.332
B 0.491 0.026 0.950
B 0.496 0.528 0.551
B 0.682 0.916 0.790
B 0.837 0.715 0.670
B 0.834 0.214 0.832
B 0.681 0.422 0.719
B 0.319 0.578 0.219
B 0.163 0.... |
Below is a description of a material. | The chemical formula is: AsPO5.
The XRD pattern shows main peaks at: 14.9°(1.0), 23.4°(0.09), 24.5°(0.38), 28.5°(0.22), 29.2°(0.19), 30.5°(0.29), 31.0°(0.28), 37.0°(0.11), 38.4°(0.14), 39.1°(0.1), 48.1°(0.1), 49.8°(0.1), 50.2°(0.17), 60.1°(0.06), 62.0°(0.11), 68.2°(0.06), 70.5°(0.06).
Generate atomic structure descript... | JVASP-98455 | 4.60 8.20 8.57
90 90 90
As 0.128 0.900 0.348
As 0.372 0.400 0.652
As 0.872 0.600 0.848
As 0.628 0.100 0.152
P 0.141 0.283 0.967
P 0.641 0.717 0.533
P 0.359 0.783 0.033
P 0.859 0.217 0.467
O 0.078 0.775 0.932
O 0.578 0.225 0.568
O 0.422 0.275 0.068
O 0.922 0.725 0.432
O 0.581 0.648 -0.005
O 0.081 0.352 0.505
O 0.295 0.7... |
Below is a description of a material. | The chemical formula is: LiBe2Cl.
The XRD pattern shows main peaks at: 12.2°(1.0), 24.5°(0.14), 31.2°(0.15), 33.6°(0.29), 40.1°(0.47), 44.7°(0.17), 46.5°(0.1), 49.3°(0.08), 50.3°(0.06), 51.6°(0.06), 65.0°(0.05), 69.5°(0.09), 79.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-65075 | 2.87 2.87 7.26
90 90 90
Li 0.500 0.500 0.500
Be 0.000 0.000 0.752
Be 0.000 0.000 0.248
Cl 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Be2NiRu.
The XRD pattern shows main peaks at: 28.6°(0.11), 33.1°(1.0), 47.5°(0.88), 56.4°(0.05), 59.2°(0.23), 69.5°(0.15), 79.2°(0.29), 88.6°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64685 | 3.83 3.83 3.83
119 119 90
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
Ni 0.250 0.750 0.500
Ru 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: YZn.
The XRD pattern shows main peaks at: 35.6°(1.0), 51.3°(0.17), 64.0°(0.36), 75.5°(0.1), 86.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1396 | 3.56 3.56 3.56
90 90 90
Y 0.000 0.000 0.000
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ca3Mn2Si3O12.
The XRD pattern shows main peaks at: 20.8°(0.18), 29.5°(0.7), 33.1°(1.0), 36.4°(0.67), 46.2°(0.08), 47.5°(0.14), 54.7°(0.3), 56.9°(0.21), 61.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97685 | 10.48 10.48 10.48
109 109 109
Ca 0.875 0.625 0.250
Ca 0.625 0.875 0.750
Ca 0.875 0.750 0.625
Ca 0.625 0.250 0.875
Ca 0.750 0.625 0.875
Ca 0.750 0.125 0.375
Ca 0.250 0.375 0.125
Ca 0.250 0.875 0.625
Ca 0.375 0.750 0.125
Ca 0.125 0.250 0.375
Ca 0.375 0.125 0.250
Ca 0.125 0.375 0.750
Mn 0.000 0.500 0.500
Mn 0.000 0.000 0.... |
Below is a description of a material. | The chemical formula is: LuNbO4.
The XRD pattern shows main peaks at: 19.3°(0.15), 28.9°(1.0), 30.3°(0.94), 33.1°(0.24), 34.4°(0.22), 35.4°(0.18), 48.4°(0.33), 49.2°(0.29), 52.0°(0.14), 56.5°(0.14), 57.4°(0.28), 58.8°(0.13), 59.9°(0.18), 61.2°(0.12), 63.0°(0.08).
Generate atomic structure description with lattice lengt... | JVASP-85717 | 6.60 6.46 6.60
132 69 134
Lu 0.878 0.750 0.628
Lu 0.122 0.250 0.372
Nb 0.360 0.750 0.110
Nb 0.640 0.250 0.890
O 0.493 0.709 0.779
O 0.070 0.791 0.284
O 0.507 0.291 0.221
O 0.930 0.209 0.716
O 0.791 0.673 0.954
O 0.281 0.827 0.618
O 0.209 0.327 0.046
O 0.719 0.173 0.382 |
Below is a description of a material. | The chemical formula is: K4CO4.
The XRD pattern shows main peaks at: 23.9°(0.33), 29.4°(0.95), 34.1°(1.0), 38.3°(0.08), 42.1°(0.96), 49.0°(0.53), 55.2°(0.06), 58.2°(0.39), 61.0°(0.12), 76.9°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87220 | 5.26 5.26 5.26
89 89 89
K 0.559 0.559 0.133
K 0.133 0.134 0.134
K 0.559 0.133 0.559
K 0.133 0.559 0.559
C 0.846 0.846 0.846
O 0.687 0.005 0.005
O 0.005 0.005 0.687
O 0.687 0.687 0.687
O 0.005 0.687 0.005 |
Below is a description of a material. | The chemical formula is: InCu6ClO8.
The XRD pattern shows main peaks at: 16.7°(0.25), 33.8°(1.0), 39.2°(0.33), 56.6°(0.46), 67.6°(0.36), 71.0°(0.08), 84.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85469 | 6.50 6.50 6.50
60 60 60
In 0.500 0.500 0.500
Cu 0.500 0.000 0.500
Cu 0.500 0.500 1.000
Cu 0.000 0.500 0.500
Cu 1.000 0.500 0.000
Cu 0.000 1.000 0.500
Cu 0.500 -0.000 0.000
Cl 1.000 -0.000 0.000
O 0.643 0.072 0.643
O 0.072 0.643 0.643
O 0.643 0.643 0.072
O 0.928 0.357 0.357
O 0.643 0.643 0.643
O 0.357 0.357 0.357
O 0.35... |
Below is a description of a material. | The chemical formula is: H4S4N6O.
The XRD pattern shows main peaks at: 14.2°(0.52), 15.2°(0.97), 19.3°(0.31), 21.3°(1.0), 22.4°(0.12), 28.3°(0.24), 29.4°(0.18), 30.7°(0.69), 31.7°(0.18), 34.8°(0.09), 36.0°(0.31), 38.1°(0.14), 39.6°(0.13), 43.4°(0.32), 46.1°(0.09), 46.7°(0.08), 48.6°(0.1), 51.4°(0.07), 59.5°(0.09), 66.5... | JVASP-97932 | 9.38 9.38 7.02
73 106 141
H 0.794 0.206 0.085
H 0.206 0.794 0.915
H 0.001 0.266 0.256
H 0.734 0.999 0.256
H 0.999 0.734 0.744
H 0.266 0.001 0.744
H 0.886 0.114 0.061
H 0.114 0.886 0.939
S 0.320 0.680 0.461
S 0.670 0.769 0.709
S 0.231 0.330 0.709
S 0.680 0.320 0.539
S 0.769 0.670 0.291
S 0.353 0.647 0.868
S 0.647 0.353 ... |
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: Ba4TaSe.
The XRD pattern shows main peaks at: 15.7°(0.09), 25.7°(0.26), 30.3°(1.0), 31.6°(0.42), 36.7°(0.06), 45.4°(0.1), 48.3°(0.38), 52.9°(0.32), 59.7°(0.05), 62.1°(0.13), 62.9°(0.18), 72.2°(0.05), 74.4°(0.24), 78.0°(0.05), 85.9°(0.08).
Generate atomic structure description with lattice lengt... | JVASP-64062 | 6.93 6.93 6.93
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Ta 0.000 0.000 0.000
Se 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4PdPb.
The XRD pattern shows main peaks at: 25.7°(0.31), 30.3°(1.0), 31.6°(0.34), 45.4°(0.13), 48.3°(0.38), 52.9°(0.32), 59.7°(0.06), 62.1°(0.12), 62.9°(0.14), 72.2°(0.07), 74.4°(0.25), 85.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-63929 | 6.93 6.93 6.93
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Pd 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MnBeCo4.
The XRD pattern shows main peaks at: 24.1°(0.55), 27.9°(0.1), 39.8°(0.1), 47.1°(1.0), 49.3°(0.59), 57.6°(0.15), 63.4°(0.09), 77.5°(0.27), 85.9°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64880 | 4.52 4.52 4.52
60 60 60
Mn 0.250 0.250 0.250
Be 0.000 0.000 0.000
Co 0.124 0.625 0.625
Co 0.625 0.625 0.625
Co 0.625 0.124 0.625
Co 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: MnBeCd4.
The XRD pattern shows main peaks at: 19.5°(0.82), 37.8°(1.0), 39.6°(0.75), 46.0°(0.29), 50.4°(0.2), 61.0°(0.31), 67.1°(0.3), 70.6°(0.14), 79.7°(0.1), 80.8°(0.28), 85.2°(0.06), 88.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65112 | 5.58 5.58 5.58
60 60 60
Mn 0.250 0.250 0.250
Be 0.000 0.000 0.000
Cd 0.125 0.625 0.625
Cd 0.625 0.625 0.625
Cd 0.625 0.125 0.625
Cd 0.625 0.625 0.125 |
Below is a description of a material. | The chemical formula is: La2MoO6.
The XRD pattern shows main peaks at: 18.8°(0.32), 20.7°(0.16), 22.3°(0.45), 30.5°(1.0), 33.0°(0.87), 37.2°(0.22), 38.1°(0.24), 42.1°(0.08), 45.5°(0.47), 54.2°(0.27), 55.8°(0.43), 60.4°(0.14), 63.5°(0.14), 69.2°(0.12).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-90543 | 5.46 5.46 5.46
64 64 64
La 0.742 0.742 0.742
La 0.258 0.258 0.258
Mo 0.000 0.000 0.000
O 0.328 0.791 0.132
O 0.791 0.132 0.328
O 0.132 0.328 0.791
O 0.672 0.209 0.868
O 0.868 0.672 0.209
O 0.209 0.868 0.672 |
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