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: YbCu4Au.
The XRD pattern shows main peaks at: 21.8°(0.16), 35.9°(0.66), 42.4°(1.0), 44.4°(0.14), 64.6°(0.24), 69.0°(0.3), 76.2°(0.21), 87.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63220 | 5.00 5.00 5.00
60 60 60
Yb 0.000 0.000 0.000
Cu 0.625 0.126 0.625
Cu 0.126 0.625 0.625
Cu 0.625 0.625 0.625
Cu 0.625 0.625 0.126
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiFe2F7.
The XRD pattern shows main peaks at: 17.1°(1.0), 19.3°(0.4), 20.3°(0.28), 25.9°(0.28), 27.5°(0.15), 34.4°(0.23), 39.3°(0.12), 40.3°(0.17), 42.0°(0.23), 43.4°(0.11), 46.0°(0.1), 46.7°(0.06), 50.9°(0.05), 53.1°(0.05), 56.0°(0.12), 56.6°(0.12), 58.3°(0.12), 65.5°(0.13).
Generate atomic st... | JVASP-43698 | 5.23 4.97 9.26
90 97 90
Li 0.500 0.089 0.750
Li 0.500 0.911 0.250
Fe 0.061 0.748 0.932
Fe 0.061 0.252 0.432
Fe 0.939 0.748 0.568
Fe 0.939 0.252 0.068
F 0.773 0.429 0.494
F 0.773 0.571 0.994
F 0.649 0.107 0.120
F 0.649 0.893 0.620
F 0.351 0.107 0.380
F 0.351 0.893 0.880
F 0.126 0.924 0.116
F 0.227 0.571 0.506
F 0.874 0.... |
Below is a description of a material. | The chemical formula is: NaZrS2.
The XRD pattern shows main peaks at: 12.7°(0.73), 25.6°(0.06), 28.3°(0.34), 31.1°(0.59), 38.5°(1.0), 48.7°(0.21), 50.0°(0.32), 51.8°(0.11), 52.6°(0.08), 60.1°(0.08), 60.8°(0.1), 64.8°(0.18), 75.5°(0.16), 86.1°(0.17).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-190420 | 3.65 3.65 6.96
90 90 120
Na 0.000 0.000 0.500
S 0.333 0.667 0.225
S 0.667 0.333 0.775
Zr 0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Te2Mo3WSe4S2.
The XRD pattern shows main peaks at: 2.5°(1.0), 4.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-32154 | 3.35 3.35 35.99
89 89 120
Te 0.667 0.333 0.415
Te 0.667 0.333 0.521
Mo 0.333 0.667 0.099
Mo 0.333 0.667 0.468
Mo 0.667 0.334 0.275
W 0.667 0.333 0.662
Se 0.333 0.667 0.321
Se 0.333 0.667 0.708
Se 0.334 0.667 0.228
Se 0.333 0.667 0.615
S 0.667 0.333 0.056
S 0.667 0.333 0.141 |
Below is a description of a material. | The chemical formula is: TmTaO4.
The XRD pattern shows main peaks at: 11.6°(0.09), 20.2°(0.17), 23.9°(0.19), 28.6°(0.79), 29.2°(1.0), 33.3°(0.25), 37.6°(0.34), 39.1°(0.15), 44.8°(0.14), 47.3°(0.19), 51.1°(0.38), 56.3°(0.25), 57.0°(0.12), 59.1°(0.11), 59.8°(0.07), 62.2°(0.23), 63.0°(0.07), 70.8°(0.06), 76.8°(0.1), 82.1°... | JVASP-45968 | 3.84 7.89 5.38
90 90 104
Tm 0.197 0.394 0.123
Tm 0.803 0.606 0.623
Ta 0.414 0.828 0.190
Ta 0.586 0.172 0.690
O 0.101 0.203 0.754
O 0.297 0.595 0.413
O 0.332 0.664 0.910
O 0.477 0.955 0.526
O 0.523 0.045 0.026
O 0.668 0.336 0.410
O 0.703 0.405 0.913
O 0.899 0.797 0.254 |
Below is a description of a material. | The chemical formula is: BaAg2SnSe4.
The XRD pattern shows main peaks at: 15.7°(0.17), 23.4°(0.08), 24.8°(0.06), 27.2°(1.0), 28.7°(0.19), 31.7°(0.11), 32.8°(0.12), 34.4°(0.66), 43.6°(0.3), 45.2°(0.27), 46.5°(0.19), 48.0°(0.07), 50.1°(0.09), 50.9°(0.08), 55.2°(0.14), 66.6°(0.06).
Generate atomic structure description wi... | JVASP-86814 | 6.71 6.71 6.71
102 111 115
Ba -0.000 0.000 -0.000
Ag 0.500 0.821 0.321
Ag 0.500 0.179 0.679
Sn 0.000 0.500 0.500
Se 0.010 0.531 0.128
Se 0.404 0.883 0.872
Se 0.990 0.117 0.521
Se 0.596 0.469 0.479 |
Below is a description of a material. | The chemical formula is: Be4AlCr.
The XRD pattern shows main peaks at: 25.1°(1.0), 29.0°(0.14), 41.5°(0.96), 49.1°(0.87), 60.2°(0.08), 75.8°(0.31), 81.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102797 | 4.35 4.35 4.35
60 60 60
Be 0.627 0.627 0.120
Be 0.627 0.120 0.627
Be 0.120 0.627 0.627
Be 0.627 0.627 0.627
Al 0.250 0.250 0.250
Cr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: UFe4Ge2.
The XRD pattern shows main peaks at: 17.7°(0.16), 25.5°(0.4), 36.1°(1.0), 40.3°(0.37), 42.6°(0.23), 44.6°(0.22), 45.1°(0.27), 46.5°(0.27), 53.4°(0.06), 58.5°(0.17), 58.9°(0.15), 62.1°(0.21), 67.6°(0.12), 70.6°(0.19), 76.3°(0.17), 77.3°(0.11), 85.0°(0.13).
Generate atomic structure desc... | JVASP-111415 | 4.02 7.07 7.07
90 90 90
U 0.000 0.500 0.500
U 0.500 0.000 0.000
Fe 0.500 0.604 0.135
Fe 0.500 0.396 0.865
Fe 0.000 0.896 0.635
Fe 0.000 0.104 0.365
Fe 0.500 0.135 0.604
Fe 0.500 0.865 0.396
Fe 0.000 0.635 0.896
Fe 0.000 0.365 0.104
Ge 0.500 0.289 0.289
Ge 0.500 0.711 0.711
Ge 0.000 0.211 0.789
Ge 0.000 0.789 0.211 |
Below is a description of a material. | The chemical formula is: PPbO4.
The XRD pattern shows main peaks at: 20.0°(0.25), 21.2°(0.35), 29.3°(1.0), 30.1°(0.32), 36.4°(0.28), 40.7°(0.06), 43.1°(0.17), 46.3°(0.19), 47.9°(0.13), 48.5°(0.14), 51.4°(0.21), 52.9°(0.26), 60.7°(0.11), 67.1°(0.08), 70.5°(0.08), 83.1°(0.1).
Generate atomic structure description with la... | JVASP-116466 | 5.95 4.44 5.93
90 90 90
P 0.750 0.500 0.750
P 0.250 0.500 0.250
Pb 0.250 0.000 0.750
Pb 0.750 0.000 0.250
O 0.603 0.712 0.603
O 0.603 0.288 0.897
O 0.397 0.288 0.397
O 0.397 0.712 0.103
O 0.897 0.288 0.603
O 0.897 0.712 0.897
O 0.103 0.712 0.397
O 0.103 0.288 0.103 |
Below is a description of a material. | The chemical formula is: YbNi4B.
The XRD pattern shows main peaks at: 20.8°(0.17), 33.6°(0.94), 36.5°(0.33), 38.9°(0.1), 39.6°(0.1), 42.4°(0.75), 45.4°(1.0), 53.6°(0.11), 63.9°(0.28), 66.6°(0.15), 70.7°(0.14), 72.0°(0.23), 77.6°(0.2), 87.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-152086 | 4.92 4.92 6.83
90 90 119
Yb 0.000 0.000 0.000
Yb 0.000 0.000 0.500
Ni 0.667 0.333 0.500
Ni 0.333 0.667 0.500
Ni 0.000 0.500 0.207
Ni 0.500 0.500 0.207
Ni 0.500 0.000 0.207
Ni 0.500 0.500 0.793
Ni 0.000 0.500 0.793
Ni 0.500 0.000 0.793
B 0.667 0.333 0.000
B 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Sm2Mn2Al2Fe13C.
The XRD pattern shows main peaks at: 25.2°(0.2), 30.1°(0.42), 31.3°(0.09), 33.0°(0.22), 36.6°(0.37), 37.9°(0.31), 42.6°(1.0), 43.7°(0.52), 48.2°(0.1), 62.4°(0.11), 77.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-119826 | 6.45 6.42 6.40
82 82 82
Sm 0.656 0.657 0.637
Sm 0.344 0.343 0.363
Mn -0.000 -0.000 0.500
Mn -0.000 0.500 -0.000
Al 0.894 0.897 0.899
Al 0.106 0.103 0.101
Fe 0.717 0.285 -0.001
Fe 0.002 0.714 0.286
Fe 0.281 0.998 0.717
Fe 0.998 0.286 0.714
Fe 0.719 0.002 0.283
Fe 0.283 0.715 0.001
Fe 0.657 0.655 0.149
Fe 0.661 0.151 0.6... |
Below is a description of a material. | The chemical formula is: BaTm2F8.
The XRD pattern shows main peaks at: 21.3°(0.31), 24.6°(0.6), 26.1°(0.77), 27.3°(0.62), 28.1°(0.39), 28.8°(1.0), 35.6°(0.22), 37.4°(0.15), 40.7°(0.38), 43.0°(0.27), 43.3°(0.27), 47.2°(0.17), 47.8°(0.45), 49.7°(0.21), 50.9°(0.24), 51.7°(0.13), 52.7°(0.12), 54.8°(0.25), 59.7°(0.13), 61.3... | JVASP-21503 | 4.24 6.26 6.26
112 95 95
Ba 0.000 0.000 0.000
Tm 0.500 0.324 0.676
Tm 0.500 0.676 0.324
F 0.000 0.738 0.262
F -0.000 0.262 0.738
F 0.225 0.395 0.395
F 0.437 0.671 0.953
F 0.563 0.047 0.329
F 0.563 0.329 0.047
F 0.437 0.953 0.671
F 0.775 0.605 0.605 |
Below is a description of a material. | The chemical formula is: ZrPbO3.
The XRD pattern shows main peaks at: 21.4°(0.14), 30.5°(1.0), 37.5°(0.11), 43.6°(0.29), 54.1°(0.4), 63.4°(0.15), 71.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-163731 | 5.86 5.88 8.30
90 90 89
Zr 0.000 -0.000 0.000
Zr 0.000 -0.000 0.500
Zr 0.500 0.500 -0.000
Zr 0.500 0.500 0.500
Pb 0.005 0.519 0.250
Pb 0.495 0.019 0.250
Pb 0.505 0.981 0.750
Pb 0.995 0.481 0.750
O 0.070 0.011 0.750
O 0.215 0.285 0.036
O 0.215 0.285 0.464
O 0.285 0.785 0.036
O 0.285 0.785 0.464
O 0.430 0.511 0.750
O 0.5... |
Below is a description of a material. | The chemical formula is: Ti2MnRh.
The XRD pattern shows main peaks at: 25.4°(0.1), 29.5°(0.09), 42.1°(1.0), 49.9°(0.05), 61.1°(0.17), 77.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40090 | 4.29 4.29 4.29
60 59 60
Ti 0.000 0.000 0.000
Ti 0.500 0.500 0.500
Mn 0.250 0.250 0.250
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ti2AlCu.
The XRD pattern shows main peaks at: 11.6°(0.31), 33.9°(0.05), 39.8°(1.0), 45.6°(0.32), 47.8°(0.13), 66.4°(0.1), 68.1°(0.16), 80.3°(0.22), 85.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188972 | 2.82 2.82 7.62
90 90 90
Al 0.500 0.500 0.500
Cu 0.500 0.500 -0.000
Ti 0.000 -0.000 0.761
Ti -0.000 0.000 0.239 |
Below is a description of a material. | The chemical formula is: ScPO.
The XRD pattern shows main peaks at: 24.4°(0.29), 29.0°(0.39), 38.2°(1.0), 42.9°(0.87), 52.6°(0.39), 58.7°(0.22), 60.0°(0.1), 75.4°(0.2), 76.5°(0.26), 78.5°(0.13), 85.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-184497 | 4.22 4.22 3.08
90 90 120
Sc 0.667 0.333 0.500
P 0.333 0.667 0.500
O -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Hf3Ag.
The XRD pattern shows main peaks at: 35.8°(1.0), 41.6°(0.49), 60.3°(0.31), 72.1°(0.38), 75.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102942 | 4.34 4.34 4.34
90 90 90
Hf 0.000 0.500 0.500
Hf 0.500 0.000 0.500
Hf 0.500 0.500 0.000
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeVPb4.
The XRD pattern shows main peaks at: 17.4°(1.0), 33.6°(0.92), 35.2°(0.9), 40.8°(0.38), 44.7°(0.3), 53.9°(0.34), 59.1°(0.36), 62.1°(0.23), 69.8°(0.11), 70.7°(0.39), 74.3°(0.09), 77.0°(0.12), 84.1°(0.22), 88.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-65265 | 6.25 6.25 6.25
60 60 60
Be 0.000 0.000 0.000
V 0.250 0.250 0.250
Pb 0.126 0.625 0.625
Pb 0.625 0.625 0.625
Pb 0.625 0.126 0.625
Pb 0.625 0.625 0.126 |
Below is a description of a material. | The chemical formula is: CuClO2.
The XRD pattern shows main peaks at: 15.1°(0.37), 15.6°(1.0), 26.6°(0.14), 27.4°(0.59), 29.4°(0.48), 31.4°(0.42), 39.9°(0.41), 40.6°(0.52), 47.9°(0.09), 48.6°(0.3), 49.1°(0.32), 51.5°(0.06), 54.0°(0.1), 54.8°(0.08), 58.8°(0.08), 59.3°(0.13), 74.3°(0.07), 80.0°(0.07).
Generate atomic str... | JVASP-36810 | 3.55 6.71 6.71
58 89 89
Cu 0.021 0.757 0.343
Cu 0.520 0.086 0.672
Cl 0.521 0.632 0.218
Cl 0.020 0.211 0.797
O 0.219 0.833 0.703
O 0.719 0.010 0.313
O 0.822 0.116 0.419
O 0.322 0.727 0.596 |
Below is a description of a material. | The chemical formula is: KH3C2O3.
The XRD pattern shows main peaks at: 9.3°(1.0), 18.7°(0.24), 22.2°(0.07), 27.3°(0.17), 28.2°(0.07), 28.8°(0.08), 29.5°(0.18), 30.2°(0.07), 30.9°(0.49), 31.3°(0.19), 31.9°(0.2), 32.9°(0.18), 33.7°(0.13), 34.5°(0.15), 36.7°(0.15), 40.3°(0.1), 41.4°(0.11), 44.6°(0.09), 45.4°(0.08), 48.2°(... | JVASP-85664 | 3.73 5.57 9.70
101 87 92
K 0.881 0.707 0.874
K 0.119 0.293 0.126
H 0.016 0.165 0.603
H 0.984 0.835 0.397
H 0.158 0.472 0.584
H 0.842 0.528 0.416
H 0.440 0.218 0.519
H 0.560 0.782 0.481
C 0.754 0.705 0.398
C 0.246 0.295 0.602
C 0.495 0.151 0.797
C 0.505 0.849 0.203
O 0.662 0.217 0.911
O 0.409 0.350 0.738
O 0.591 0.650 0... |
Below is a description of a material. | The chemical formula is: Sc2CoRh.
The XRD pattern shows main peaks at: 24.3°(0.07), 28.2°(0.12), 40.3°(1.0), 58.3°(0.16), 73.2°(0.31), 87.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100754 | 4.48 4.48 4.48
60 60 60
Sc 0.250 0.250 0.250
Sc 0.750 0.750 0.750
Co 0.500 0.500 0.500
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TaRh.
The XRD pattern shows main peaks at: 26.5°(0.28), 31.1°(1.0), 32.6°(0.37), 46.7°(0.13), 49.7°(0.37), 54.5°(0.32), 61.6°(0.05), 64.1°(0.13), 64.9°(0.16), 74.5°(0.06), 76.9°(0.22), 80.7°(0.05), 89.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-66038 | 6.74 6.74 6.74
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
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PHPb.
The XRD pattern shows main peaks at: 21.4°(1.0), 30.2°(0.23), 37.3°(0.54), 43.6°(0.17), 48.9°(0.37), 54.0°(0.16), 58.9°(0.14), 67.1°(0.1), 67.6°(0.22), 75.5°(0.1), 75.9°(0.1), 79.5°(0.06), 87.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-135047 | 4.79 4.79 2.96
90 90 120
P 0.333 0.667 0.000
H 0.000 0.000 0.000
Pb 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: ZrBeFe4.
The XRD pattern shows main peaks at: 22.9°(0.32), 26.5°(0.24), 37.9°(0.23), 44.7°(1.0), 46.9°(0.48), 54.7°(0.06), 60.0°(0.07), 61.8°(0.07), 68.4°(0.08), 73.2°(0.31), 81.0°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67722 | 4.75 4.75 4.75
60 60 60
Zr 0.250 0.250 0.250
Be 0.000 0.000 0.000
Fe 0.121 0.626 0.626
Fe 0.626 0.626 0.626
Fe 0.626 0.121 0.626
Fe 0.626 0.626 0.121 |
Below is a description of a material. | The chemical formula is: Zr2NbIr.
The XRD pattern shows main peaks at: 13.0°(0.16), 37.7°(1.0), 38.0°(0.46), 53.8°(0.09), 54.9°(0.17), 67.8°(0.17), 68.5°(0.34), 80.5°(0.1), 81.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187078 | 3.35 3.35 6.82
90 90 90
Nb 0.500 0.500 0.500
Ir 0.500 0.500 0.000
Zr -0.000 -0.000 0.762
Zr 0.000 0.000 0.238 |
Below is a description of a material. | The chemical formula is: B2As.
The XRD pattern shows main peaks at: 16.8°(1.0), 28.6°(0.46), 33.4°(0.54), 33.8°(0.48), 38.0°(0.26), 44.9°(0.36), 48.2°(0.43), 48.7°(0.25), 52.0°(0.08), 57.4°(0.25), 60.4°(0.1), 62.0°(0.13), 63.5°(0.08), 70.0°(0.08), 71.0°(0.16), 72.5°(0.17), 78.3°(0.05), 80.1°(0.07), 80.8°(0.09), 88.5°(0... | JVASP-133718 | 5.27 2.65 3.12
90 90 90
B -0.058 0.000 0.752
B -0.058 0.000 0.248
As 0.516 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BSb5.
The XRD pattern shows main peaks at: 21.8°(0.14), 25.7°(0.06), 26.7°(0.21), 29.6°(1.0), 34.0°(0.22), 36.7°(0.08), 39.3°(0.32), 45.3°(0.41), 50.8°(0.07), 55.1°(0.18), 59.7°(0.12), 61.5°(0.08), 74.0°(0.14), 79.6°(0.07), 83.8°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-132763 | 4.00 4.00 12.23
90 90 120
B 0.000 0.000 0.304
Sb 0.667 0.333 0.092
Sb 0.667 0.333 0.583
Sb 0.333 0.667 0.347
Sb 0.333 0.667 0.952
Sb 0.000 0.000 0.722 |
Below is a description of a material. | The chemical formula is: La3Sc.
The XRD pattern shows main peaks at: 19.6°(0.11), 30.5°(1.0), 35.1°(0.16), 35.5°(0.33), 50.7°(0.24), 60.1°(0.13), 60.6°(0.28), 63.4°(0.12), 82.7°(0.1), 84.9°(0.05), 85.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187343 | 5.06 5.06 6.25
113 113 90
Sc 0.000 -0.000 0.000
La 0.750 0.250 0.500
La 0.250 0.750 0.500
La 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba3PbO.
The XRD pattern shows main peaks at: 22.9°(0.05), 28.1°(1.0), 32.5°(0.52), 46.7°(0.42), 55.4°(0.45), 58.1°(0.14), 68.2°(0.07), 75.3°(0.19), 77.6°(0.19), 86.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18522 | 5.50 5.50 5.50
90 90 90
Ba 0.500 0.000 0.500
Ba 0.000 0.500 0.500
Ba 0.500 0.500 0.000
Pb 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: FeTe.
The XRD pattern shows main peaks at: 30.5°(1.0), 43.6°(0.49), 43.9°(0.57), 54.4°(0.21), 57.4°(0.07), 60.2°(0.15), 63.6°(0.15), 72.4°(0.17), 77.5°(0.07), 80.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16338 | 4.13 4.13 5.11
90 90 119
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
Te 0.333 0.667 0.750
Te 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ni3S4.
The XRD pattern shows main peaks at: 16.2°(0.14), 26.6°(0.29), 31.3°(1.0), 38.0°(0.47), 50.0°(0.38), 54.8°(0.81), 68.6°(0.08), 81.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20115 | 6.70 6.70 6.70
60 60 60
Ni 0.500 0.000 0.500
Ni 0.000 0.500 0.500
Ni 0.500 0.500 -0.000
Ni 0.500 0.500 0.500
Ni 0.125 0.125 0.125
Ni 0.875 0.875 0.875
S 0.742 0.742 0.742
S 0.258 0.258 0.725
S 0.258 0.725 0.258
S 0.725 0.258 0.258
S 0.742 0.275 0.742
S 0.275 0.742 0.742
S 0.258 0.258 0.258
S 0.742 0.742 0.275 |
Below is a description of a material. | The chemical formula is: YbSiPd2.
The XRD pattern shows main peaks at: 20.5°(0.2), 32.0°(0.65), 32.9°(0.75), 34.5°(0.44), 35.8°(0.83), 36.9°(1.0), 39.4°(0.35), 40.4°(0.72), 42.6°(0.38), 43.6°(0.29), 44.4°(0.3), 52.7°(0.13), 53.2°(0.22), 54.5°(0.15), 57.8°(0.14), 62.2°(0.13), 65.1°(0.44), 67.3°(0.12), 78.6°(0.31), 79.0°... | JVASP-154167 | 5.57 6.89 7.31
90 90 90
Yb 0.635 0.750 0.020
Yb 0.135 0.250 0.480
Yb 0.365 0.250 0.980
Yb 0.865 0.750 0.520
Si 0.366 0.750 0.376
Si 0.866 0.250 0.124
Si 0.634 0.250 0.624
Si 0.134 0.750 0.876
Pd 0.102 0.949 0.173
Pd 0.602 0.051 0.327
Pd 0.898 0.449 0.827
Pd 0.398 0.551 0.673
Pd 0.898 0.051 0.827
Pd 0.398 0.949 0.673
Pd... |
Below is a description of a material. | The chemical formula is: SrBe2Hg.
The XRD pattern shows main peaks at: 23.1°(0.31), 26.8°(1.0), 38.2°(0.99), 45.1°(0.16), 47.3°(0.3), 55.2°(0.16), 60.6°(0.08), 62.3°(0.38), 69.1°(0.35), 81.8°(0.11), 88.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-70332 | 4.71 4.71 4.71
119 119 90
Sr 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
Hg 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Ce2In3Sn3.
The XRD pattern shows main peaks at: 33.0°(1.0), 37.5°(0.2), 38.2°(0.19), 39.0°(0.17), 54.6°(0.13), 55.2°(0.13), 55.7°(0.12), 64.8°(0.16), 65.8°(0.14), 69.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100425 | 4.71 4.80 9.25
90 90 90
Ce 0.000 0.000 0.246
Ce 0.000 0.000 0.754
In 0.500 0.500 0.254
In 0.500 0.500 0.746
In 0.000 0.500 0.500
Sn 0.000 0.500 0.000
Sn 0.500 0.000 0.500
Sn 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeAsRu2.
The XRD pattern shows main peaks at: 26.4°(0.16), 30.6°(0.24), 43.8°(1.0), 54.3°(0.06), 63.6°(0.16), 80.4°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101542 | 4.14 4.14 4.14
60 60 60
Be 0.000 0.000 0.000
As 0.500 0.500 0.500
Ru 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: UNiGe.
The XRD pattern shows main peaks at: 24.4°(0.26), 25.5°(0.1), 35.6°(1.0), 36.3°(0.24), 40.6°(0.15), 42.4°(0.22), 44.1°(0.19), 55.7°(0.06), 57.0°(0.13), 58.3°(0.09), 58.7°(0.09), 60.2°(0.11), 68.0°(0.06), 70.8°(0.14), 72.4°(0.05), 73.2°(0.14), 76.9°(0.07), 83.5°(0.07).
Generate atomic str... | JVASP-152192 | 4.26 6.97 7.03
90 90 90
U 0.250 0.018 0.806
U 0.750 0.482 0.306
U 0.750 0.982 0.194
U 0.250 0.518 0.694
Ni 0.250 0.312 0.081
Ni 0.750 0.188 0.581
Ni 0.750 0.688 0.919
Ni 0.250 0.812 0.419
Ge 0.250 0.691 0.093
Ge 0.750 0.809 0.593
Ge 0.750 0.309 0.907
Ge 0.250 0.191 0.407 |
Below is a description of a material. | The chemical formula is: Li3CrCo3O8.
The XRD pattern shows main peaks at: 18.8°(1.0), 37.2°(0.36), 38.8°(0.11), 44.9°(0.62), 49.1°(0.11), 59.1°(0.13), 64.9°(0.16), 65.9°(0.17), 69.2°(0.13), 83.3°(0.07), 85.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146628 | 5.75 5.75 5.75
59 59 59
Li 0.000 0.500 -0.000
Li -0.000 -0.000 0.500
Li 0.500 0.000 0.000
Cr 0.000 0.000 0.000
Co 0.000 0.500 0.500
Co 0.500 -0.000 0.500
Co 0.500 0.500 -0.000
O 0.765 0.765 0.256
O 0.765 0.256 0.765
O 0.256 0.765 0.765
O 0.261 0.261 0.261
O 0.739 0.739 0.739
O 0.744 0.235 0.235
O 0.235 0.744 0.235
O 0.... |
Below is a description of a material. | The chemical formula is: Dy3Mg2CrS8.
The XRD pattern shows main peaks at: 14.2°(0.7), 27.0°(0.91), 28.2°(0.18), 32.9°(1.0), 36.0°(0.26), 43.3°(0.15), 46.9°(0.45), 47.5°(0.43), 58.4°(0.18), 59.4°(0.05), 68.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133538 | 7.75 7.66 7.75
59 60 59
Dy 0.500 0.500 0.500
Dy 0.500 0.500 0.000
Dy -0.000 0.500 0.500
Mg 0.875 0.876 0.875
Mg 0.125 0.124 0.125
Cr 0.500 1.000 0.500
S 0.731 0.769 0.731
S 0.269 0.231 0.730
S 0.254 0.737 0.254
S 0.730 0.231 0.269
S 0.746 0.263 0.746
S 0.270 0.769 0.731
S 0.269 0.231 0.269
S 0.731 0.769 0.270 |
Below is a description of a material. | The chemical formula is: YbKBr3.
The XRD pattern shows main peaks at: 16.3°(1.0), 22.3°(0.11), 23.1°(0.3), 26.6°(0.12), 27.4°(0.19), 27.7°(0.14), 29.6°(0.08), 30.3°(0.1), 32.9°(0.5), 35.9°(0.26), 37.0°(0.44), 39.6°(0.11), 40.1°(0.13), 41.1°(0.09), 41.6°(0.32), 47.3°(0.17), 49.5°(0.15), 57.3°(0.13), 72.6°(0.07), 75.3°(0... | JVASP-141740 | 7.43 7.97 10.88
90 90 90
Yb 0.000 0.000 0.000
Yb 0.500 0.500 0.000
Yb 0.000 0.000 0.500
Yb 0.500 0.500 0.500
K 0.031 0.415 0.250
K 0.969 0.585 0.750
K 0.531 0.085 0.750
K 0.469 0.915 0.250
Br 0.389 0.473 0.750
Br 0.611 0.527 0.250
Br 0.815 0.307 0.555
Br 0.185 0.693 0.445
Br 0.315 0.193 0.445
Br 0.685 0.807 0.945
Br 0.... |
Below is a description of a material. | The chemical formula is: YGa2Fe2B.
The XRD pattern shows main peaks at: 22.6°(0.08), 28.0°(0.21), 32.1°(0.26), 36.2°(0.97), 40.4°(1.0), 46.1°(0.69), 46.8°(0.28), 54.8°(0.06), 56.0°(0.1), 61.2°(0.1), 62.9°(0.51), 67.2°(0.22), 69.4°(0.1), 75.3°(0.07), 78.8°(0.2), 81.4°(0.12), 85.8°(0.09), 87.4°(0.2).
Generate atomic stru... | JVASP-191545 | 3.94 3.94 5.42
90 90 90
Y 0.000 0.000 0.500
B 0.000 0.000 0.000
Fe 0.500 0.000 0.000
Fe 0.000 0.500 0.000
Ga 0.500 0.500 0.734
Ga 0.500 0.500 0.266 |
Below is a description of a material. | The chemical formula is: BeBi2Cl.
The XRD pattern shows main peaks at: 24.7°(0.8), 35.2°(1.0), 43.5°(0.25), 50.7°(0.16), 57.1°(0.32), 63.2°(0.38), 74.5°(0.11), 79.8°(0.16), 85.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74315 | 5.10 5.10 5.10
120 120 89
Be 0.750 0.250 0.500
Bi 0.000 0.000 0.000
Bi 0.500 0.500 0.000
Cl 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: AlFeSi.
The XRD pattern shows main peaks at: 26.5°(0.25), 30.0°(0.26), 40.5°(1.0), 46.9°(0.69), 56.6°(0.2), 62.4°(0.09), 63.6°(0.24), 81.5°(0.27), 82.6°(0.21), 87.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180952 | 3.88 3.88 2.98
90 90 120
Al 0.000 -0.000 -0.000
Fe 0.333 0.667 0.500
Si 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: HPd.
The XRD pattern shows main peaks at: 35.0°(0.26), 35.6°(0.32), 39.5°(1.0), 50.8°(0.18), 62.8°(0.18), 66.6°(0.22), 74.4°(0.21), 76.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-175981 | 2.96 2.96 5.04
90 90 120
H 0.000 -0.000 0.007
H 0.333 0.667 0.507
Pd -0.000 0.000 0.368
Pd 0.333 0.667 0.868 |
Below is a description of a material. | The chemical formula is: Ti2VIr.
The XRD pattern shows main peaks at: 24.9°(0.42), 28.8°(0.24), 41.2°(1.0), 48.7°(0.22), 51.0°(0.07), 59.7°(0.15), 65.6°(0.09), 67.6°(0.09), 75.1°(0.31), 80.5°(0.08), 89.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79394 | 4.38 4.38 4.38
59 60 59
Ti 0.500 0.500 0.500
Ti 0.000 0.000 0.000
V 0.750 0.750 0.750
Ir 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaHfF6.
The XRD pattern shows main peaks at: 15.3°(0.06), 16.3°(0.07), 22.4°(1.0), 28.0°(0.45), 28.6°(0.4), 30.8°(0.12), 33.0°(0.05), 40.0°(0.06), 42.6°(0.34), 43.8°(0.25), 45.8°(0.18), 47.8°(0.09), 50.1°(0.09), 53.4°(0.2), 56.3°(0.05), 58.0°(0.07), 64.0°(0.08), 68.3°(0.07), 71.7°(0.14).
Genera... | JVASP-111752 | 6.94 6.94 5.43
90 90 113
Ba 0.250 0.750 0.433
Ba 0.750 0.250 0.567
Hf 0.750 0.750 0.000
Hf 0.250 0.250 0.000
F 0.681 0.934 0.246
F 0.319 0.066 0.754
F 0.819 0.566 0.246
F 0.566 0.819 0.754
F 0.181 0.434 0.754
F 0.434 0.181 0.246
F 0.934 0.681 0.754
F 0.066 0.319 0.246
F 0.437 0.563 0.163
F 0.563 0.437 0.837
F 0.063 0.9... |
Below is a description of a material. | The chemical formula is: LiBeSi.
The XRD pattern shows main peaks at: 15.4°(1.0), 31.1°(0.15), 35.7°(0.35), 42.2°(0.69), 47.4°(0.1), 50.0°(0.21), 52.6°(0.13), 53.4°(0.13), 60.0°(0.08), 67.6°(0.07), 71.4°(0.12), 73.4°(0.07), 84.3°(0.06), 88.5°(0.16).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-67543 | 6.03 6.03 6.03
155 155 35
Li 0.340 0.340 -0.000
Be 0.009 0.009 -0.000
Si 0.651 0.651 0.000 |
Below is a description of a material. | The chemical formula is: ZrGaRh.
The XRD pattern shows main peaks at: 29.3°(0.07), 37.8°(1.0), 41.1°(0.86), 51.2°(0.08), 57.0°(0.26), 60.7°(0.09), 72.7°(0.28), 74.9°(0.13), 75.9°(0.26), 89.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187322 | 3.05 4.39 4.39
120 90 90
Rh 0.167 0.333 0.667
Ga 0.167 0.000 0.000
Zr 0.667 0.667 0.333 |
Below is a description of a material. | The chemical formula is: MnCl4O.
The XRD pattern shows main peaks at: 16.4°(0.46), 23.3°(1.0), 33.1°(0.69), 37.1°(0.55), 40.9°(0.27), 44.3°(0.05), 47.5°(0.26), 53.5°(0.46), 56.4°(0.21), 64.4°(0.19), 69.5°(0.27), 71.9°(0.06), 79.1°(0.08), 86.2°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-179868 | 5.85 5.85 5.85
98 98 135
Mn -0.050 -0.050 0.000
Cl 0.148 0.812 0.803
Cl 0.009 0.346 0.197
Cl 0.346 0.148 0.337
Cl 0.812 0.009 0.663
O 0.596 0.596 0.000 |
Below is a description of a material. | The chemical formula is: RbPbI.
The XRD pattern shows main peaks at: 16.1°(0.21), 24.0°(0.49), 28.1°(1.0), 29.0°(0.11), 37.3°(0.94), 49.1°(0.07), 49.8°(0.19), 56.0°(0.28), 57.5°(0.25), 58.1°(0.13), 63.8°(0.2), 72.5°(0.14), 79.5°(0.11), 80.0°(0.1), 84.0°(0.09), 85.0°(0.18).
Generate atomic structure description with lat... | JVASP-139217 | 6.35 6.35 3.71
90 90 120
Rb 0.667 0.333 0.000
Pb 0.333 0.667 0.000
I 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li5CoO4.
The XRD pattern shows main peaks at: 18.9°(0.31), 20.5°(0.1), 23.5°(1.0), 28.1°(0.21), 34.0°(0.3), 36.0°(0.18), 37.8°(0.18), 43.0°(0.06), 43.8°(0.08), 47.0°(0.23), 48.1°(0.08), 55.3°(0.13), 58.0°(0.18), 62.2°(0.07), 67.6°(0.06), 68.8°(0.07).
Generate atomic structure description with l... | JVASP-146100 | 6.38 6.38 4.71
90 90 94
Li 0.050 0.542 0.529
Li 0.958 0.450 0.029
Li 0.287 0.283 0.554
Li 0.217 0.213 0.054
Li 0.550 0.042 0.971
Li 0.518 0.482 0.000
Li 0.458 0.950 0.471
Li 0.787 0.783 0.946
Li 0.717 0.713 0.446
Li 0.018 0.982 0.500
Co 0.243 0.757 0.000
Co 0.743 0.257 0.500
O 0.499 0.238 0.269
O 0.762 0.501 0.731
O -0... |
Below is a description of a material. | The chemical formula is: Ba2Dy2Co4O11.
The XRD pattern shows main peaks at: 11.8°(0.06), 22.6°(0.12), 23.5°(0.12), 33.0°(1.0), 33.7°(0.76), 41.0°(0.3), 46.2°(0.21), 48.1°(0.22), 48.6°(0.17), 58.3°(0.24), 59.6°(0.29), 59.9°(0.29), 68.9°(0.13), 69.3°(0.11), 70.8°(0.11), 80.4°(0.06), 88.8°(0.11).
Generate atomic structure... | JVASP-141382 | 3.78 7.49 7.87
90 90 90
Ba 0.500 0.000 0.254
Ba 0.500 0.000 0.746
Dy 0.500 0.500 0.228
Dy 0.500 0.500 0.772
Co 0.000 0.250 0.000
Co 0.000 0.750 0.000
Co 0.000 0.260 0.500
Co 0.000 0.740 0.500
O 0.000 0.701 0.737
O 0.000 0.299 0.263
O 0.000 0.000 0.000
O 0.000 0.500 0.000
O 0.500 0.687 0.500
O 0.500 0.723 0.000
O 0.500 ... |
Below is a description of a material. | The chemical formula is: ScBeBr2.
The XRD pattern shows main peaks at: 22.8°(0.22), 27.4°(0.26), 36.0°(1.0), 39.2°(0.39), 45.8°(0.14), 46.6°(0.11), 55.0°(0.08), 56.6°(0.12), 61.9°(0.06), 62.5°(0.19), 64.1°(0.05), 69.0°(0.26), 76.3°(0.1), 79.5°(0.09), 82.9°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-74761 | 5.07 5.07 5.07
126 126 79
Sc 0.250 0.750 0.500
Be 0.750 0.250 0.500
Br 0.000 0.000 0.000
Br 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: CaYRh2.
The XRD pattern shows main peaks at: 26.2°(0.06), 37.3°(1.0), 53.8°(0.17), 67.3°(0.34), 79.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41243 | 4.82 4.82 4.82
60 60 60
Ca 0.250 0.250 0.250
Y 0.750 0.750 0.750
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ReC2.
The XRD pattern shows main peaks at: 21.9°(0.77), 35.9°(0.73), 42.4°(1.0), 44.6°(0.13), 58.5°(0.42), 64.6°(0.17), 69.0°(0.21), 76.1°(0.08), 80.4°(0.17), 81.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36241 | 2.89 2.89 4.07
90 90 119
Re 0.667 0.333 0.500
C 0.000 0.000 0.830
C 0.000 0.000 0.170 |
Below is a description of a material. | The chemical formula is: YSi2Rh3.
The XRD pattern shows main peaks at: 18.5°(0.09), 24.2°(0.22), 30.7°(0.66), 37.6°(1.0), 40.8°(0.69), 45.2°(0.56), 49.6°(0.23), 56.7°(0.24), 63.8°(0.41), 67.8°(0.27), 76.2°(0.1), 80.2°(0.11), 85.3°(0.08), 88.5°(0.27).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-18560 | 5.53 5.53 3.68
90 90 120
Y 0.000 0.000 0.000
Si 0.667 0.333 0.000
Si 0.333 0.667 0.000
Rh 0.000 0.500 0.500
Rh 0.500 0.500 0.500
Rh 0.500 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ti6TlPb.
The XRD pattern shows main peaks at: 17.2°(0.21), 25.4°(0.7), 30.1°(0.3), 34.9°(0.25), 37.5°(0.27), 39.8°(1.0), 48.8°(0.17), 50.7°(0.2), 52.1°(0.14), 62.6°(0.16), 69.2°(0.18), 75.3°(0.19), 76.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-194860 | 4.80 5.94 5.94
119 90 90
Ti 0.000 0.072 0.411
Ti 0.000 0.589 0.928
Ti 0.000 0.589 0.411
Ti 0.500 0.427 0.089
Ti 0.500 0.911 0.573
Ti 0.500 0.911 0.089
Tl 0.500 0.417 0.583
Pb 0.000 0.083 0.917 |
Below is a description of a material. | The chemical formula is: PbS.
The XRD pattern shows main peaks at: 25.8°(1.0), 29.8°(0.65), 30.1°(0.34), 42.8°(0.48), 50.5°(0.34), 50.9°(0.17), 53.0°(0.25), 61.8°(0.09), 68.5°(0.15), 70.2°(0.16), 70.8°(0.11), 78.1°(0.17), 78.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-79657 | 4.25 4.25 5.93
89 89 90
Pb 0.250 0.250 0.750
Pb 0.750 0.750 0.250
S 0.750 0.750 0.750
S 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Pr2ZnAs4.
The XRD pattern shows main peaks at: 17.3°(0.06), 23.8°(0.31), 26.1°(0.07), 28.2°(0.25), 31.5°(0.11), 32.7°(0.12), 34.5°(0.45), 35.1°(0.13), 36.1°(1.0), 41.8°(0.06), 45.1°(0.42), 50.0°(0.26), 51.6°(0.08), 54.1°(0.08), 58.0°(0.2), 58.4°(0.12), 65.7°(0.14), 69.6°(0.19), 76.7°(0.06), 77.... | JVASP-101130 | 4.02 4.02 10.24
90 90 90
Pr 0.500 0.000 0.741
Pr 0.000 0.500 0.259
Zn 0.500 0.500 0.000
As 0.500 0.000 0.150
As 0.000 0.500 0.850
As 0.500 0.500 0.500
As 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: CaLaGe4Ir4.
The XRD pattern shows main peaks at: 16.8°(0.48), 30.0°(0.06), 33.2°(0.19), 34.1°(0.12), 34.6°(1.0), 42.9°(0.47), 46.0°(0.39), 46.4°(0.17), 48.3°(0.06), 55.3°(0.08), 55.9°(0.12), 62.3°(0.16), 65.1°(0.06), 66.6°(0.05), 73.3°(0.22), 80.9°(0.14).
Generate atomic structure description w... | JVASP-111100 | 4.21 4.21 10.52
90 90 90
Ca 0.000 0.000 0.000
La 0.500 0.500 0.500
Ge 0.500 0.500 0.121
Ge 0.000 0.000 0.628
Ge 0.000 0.000 0.372
Ge 0.500 0.500 0.879
Ir 0.000 0.500 0.248
Ir 0.500 0.000 0.752
Ir 0.500 0.000 0.248
Ir 0.000 0.500 0.752 |
Below is a description of a material. | The chemical formula is: HfSc2AlC.
The XRD pattern shows main peaks at: 19.9°(0.78), 28.2°(0.59), 34.7°(1.0), 40.4°(0.44), 45.4°(0.28), 50.0°(0.23), 58.3°(0.3), 62.3°(0.16), 66.2°(0.08), 69.8°(0.26), 73.3°(0.13), 76.9°(0.05), 80.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-190231 | 4.46 4.46 4.49
90 90 90
Sc 0.000 0.500 0.000
Sc 0.500 -0.000 -0.000
C -0.000 -0.000 -0.000
Hf -0.000 -0.000 0.500
Al 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Bi4Te2Br2O9.
The XRD pattern shows main peaks at: 9.5°(0.37), 24.1°(0.09), 29.3°(1.0), 31.5°(0.43), 33.0°(0.06), 36.5°(0.11), 38.6°(0.08), 43.1°(0.07), 45.1°(0.23), 50.6°(0.15), 54.2°(0.06), 54.8°(0.35), 59.4°(0.07), 60.9°(0.09), 65.8°(0.07), 73.6°(0.08), 74.7°(0.07), 87.4°(0.07).
Generate atom... | JVASP-159180 | 5.68 5.68 9.33
90 90 90
Bi 0.000 0.000 0.550
Bi 0.500 0.500 0.550
Bi 0.000 0.500 0.804
Bi 0.500 0.000 0.821
Te 0.500 0.000 0.354
Te 0.000 0.500 0.278
Br 0.500 0.500 0.986
Br 0.000 0.000 0.986
O 0.257 0.243 0.684
O 0.743 0.757 0.684
O 0.743 0.243 0.684
O 0.258 0.242 0.316
O 0.742 0.758 0.316
O 0.258 0.758 0.316
O 0.742 ... |
Below is a description of a material. | The chemical formula is: La3GaN.
The XRD pattern shows main peaks at: 17.5°(0.08), 30.6°(1.0), 35.5°(0.57), 51.1°(0.38), 60.7°(0.42), 63.7°(0.13), 75.1°(0.06), 83.3°(0.16), 85.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187891 | 5.06 5.06 5.06
90 90 90
N 0.500 0.500 0.500
Ga 0.000 0.000 0.000
La 0.500 0.500 0.000
La 0.000 0.500 0.500
La 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Sr2MoO4.
The XRD pattern shows main peaks at: 13.7°(0.13), 30.8°(1.0), 32.3°(0.58), 41.8°(0.28), 46.4°(0.33), 53.8°(0.21), 56.7°(0.38), 64.2°(0.18), 67.7°(0.1), 77.0°(0.1), 82.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17470 | 3.92 3.92 7.05
106 106 90
Sr 0.351 0.351 0.702
Sr 0.649 0.649 0.298
Mo 0.000 0.000 0.000
O 0.000 0.500 0.000
O 0.500 0.000 -0.000
O 0.837 0.837 0.673
O 0.163 0.163 0.327 |
Below is a description of a material. | The chemical formula is: NaAsO.
The XRD pattern shows main peaks at: 13.7°(1.0), 18.6°(0.44), 19.4°(0.2), 23.2°(0.59), 27.0°(0.18), 27.5°(0.18), 30.9°(0.15), 33.5°(0.21), 36.3°(0.21), 37.8°(0.07), 40.4°(0.12), 41.8°(0.09), 44.2°(0.11), 46.2°(0.13), 47.4°(0.08), 48.4°(0.16), 49.6°(0.08), 54.6°(0.11), 57.6°(0.07), 59.5°(... | JVASP-115426 | 6.48 6.48 4.76
90 90 90
Na 0.353 0.000 0.000
As -0.002 -0.056 0.000
O 0.001 0.268 0.000 |
Below is a description of a material. | The chemical formula is: GaFeRu2.
The XRD pattern shows main peaks at: 29.9°(0.07), 42.8°(1.0), 62.1°(0.16), 78.3°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105159 | 4.23 4.23 4.23
60 60 60
Ga 0.000 0.000 0.000
Fe 0.500 0.500 0.500
Ru 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: PrCrNO.
The XRD pattern shows main peaks at: 10.3°(0.13), 20.7°(0.05), 25.2°(1.0), 31.1°(0.69), 32.6°(0.13), 34.3°(0.38), 39.0°(0.24), 45.8°(0.14), 46.8°(0.32), 48.5°(0.1), 53.9°(0.22), 54.3°(0.29), 57.3°(0.36), 58.9°(0.12), 68.3°(0.1), 69.7°(0.06), 77.0°(0.12), 78.4°(0.1).
Generate atomic stru... | JVASP-159626 | 3.88 3.88 8.57
90 90 90
Pr 0.250 0.250 0.149
Pr 0.750 0.750 0.851
Cr 0.750 0.250 0.500
Cr 0.250 0.750 0.500
N 0.250 0.250 0.439
N 0.750 0.750 0.561
O 0.750 0.250 0.000
O 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: Sc2TcC2.
The XRD pattern shows main peaks at: 21.3°(0.5), 30.3°(0.09), 34.3°(0.6), 40.7°(1.0), 43.4°(0.34), 48.8°(0.38), 51.6°(0.07), 54.7°(0.16), 56.4°(0.13), 59.4°(0.07), 65.2°(0.06), 69.6°(0.06), 71.6°(0.08), 72.3°(0.13), 73.8°(0.18), 76.3°(0.18), 77.8°(0.09), 89.7°(0.13).
Generate atomic st... | JVASP-189589 | 5.90 5.90 3.36
90 90 90
Sc 0.186 0.686 0.500
Sc 0.686 0.814 0.500
Sc 0.814 0.314 0.500
Sc 0.314 0.186 0.500
C 0.406 0.906 0.000
C 0.906 0.594 0.000
C 0.594 0.094 -0.000
C 0.094 0.406 -0.000
Tc -0.000 -0.000 0.000
Tc 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ca6Ge2O.
The XRD pattern shows main peaks at: 26.4°(0.11), 32.5°(1.0), 37.7°(0.58), 54.4°(0.36), 64.8°(0.36), 68.1°(0.11), 80.5°(0.05), 89.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35129 | 6.75 6.75 6.75
60 60 60
Ca 0.997 0.503 0.997
Ca 0.503 0.997 0.997
Ca 0.997 0.997 0.503
Ca 0.503 0.997 0.503
Ca 0.997 0.503 0.503
Ca 0.503 0.503 0.997
Ge 0.000 0.000 0.000
Ge 0.500 0.500 0.500
O 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MnNiGe.
The XRD pattern shows main peaks at: 27.7°(0.29), 32.2°(0.14), 46.1°(1.0), 54.7°(0.14), 67.3°(0.14), 74.2°(0.05), 85.4°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78491 | 3.94 3.94 3.94
60 60 60
Mn 0.000 0.000 0.000
Ni 0.750 0.750 0.750
Ge 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Tb4Ga6FeGe6.
The XRD pattern shows main peaks at: 20.6°(0.1), 29.3°(0.23), 36.1°(1.0), 41.9°(0.56), 47.2°(0.06), 52.0°(0.07), 60.8°(0.34), 68.9°(0.06), 72.8°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-159442 | 7.47 7.47 7.47
109 109 109
Tb -0.000 0.500 0.000
Tb 0.500 0.500 0.500
Tb 0.500 -0.000 -0.000
Tb 0.000 0.000 0.500
Ga 0.500 0.250 0.750
Ga 0.500 0.750 0.250
Ga 0.750 0.500 0.250
Ga 0.250 0.500 0.750
Ga 0.750 0.250 0.500
Ga 0.250 0.750 0.500
Fe 0.000 0.000 0.000
Ge 0.287 0.287 -0.000
Ge 0.713 0.713 -0.000
Ge 0.713 -0.000... |
Below is a description of a material. | The chemical formula is: SrWO3.
The XRD pattern shows main peaks at: 22.2°(0.24), 31.6°(1.0), 45.2°(0.3), 50.9°(0.1), 56.2°(0.44), 65.9°(0.2), 74.9°(0.19), 83.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109590 | 4.01 4.01 4.01
90 90 90
Sr 0.000 0.000 0.000
W 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: V2InC.
The XRD pattern shows main peaks at: 13.1°(0.14), 26.4°(0.11), 34.1°(0.21), 34.8°(0.14), 36.7°(0.06), 39.7°(1.0), 61.1°(0.18), 75.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17912 | 3.04 3.04 13.52
90 90 119
V 0.333 0.667 0.078
V 0.333 0.667 0.422
V 0.667 0.333 0.578
V 0.667 0.333 0.922
In 0.333 0.667 0.750
In 0.667 0.333 0.250
C 0.000 0.000 0.000
C 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Mg2IrRh.
The XRD pattern shows main peaks at: 24.8°(0.15), 28.7°(0.7), 41.1°(1.0), 50.9°(0.19), 59.5°(0.17), 67.3°(0.23), 74.8°(0.37), 89.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102529 | 4.40 4.40 4.40
60 60 60
Mg 0.250 0.250 0.250
Mg 0.750 0.750 0.750
Ir 0.500 0.500 0.500
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrPtAu.
The XRD pattern shows main peaks at: 20.6°(0.09), 36.0°(1.0), 51.9°(0.18), 64.8°(0.28), 72.6°(0.13), 76.4°(0.06), 87.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180844 | 4.99 4.99 3.05
90 90 120
Sr 0.667 0.333 0.500
Pt 0.333 0.667 0.500
Au -0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbS.
The XRD pattern shows main peaks at: 24.9°(0.54), 27.1°(1.0), 31.1°(0.75), 33.9°(0.06), 36.2°(0.43), 37.1°(0.29), 38.8°(0.16), 44.4°(0.22), 49.1°(0.35), 50.5°(0.11), 52.8°(0.2), 54.1°(0.12), 55.4°(0.09), 59.7°(0.13), 60.9°(0.1), 61.9°(0.09), 68.0°(0.13), 74.4°(0.1), 76.7°(0.07), 87.3°(0.08... | JVASP-111241 | 5.85 5.85 4.85
90 90 129
Rb 0.148 0.852 0.750
Rb 0.852 0.148 0.250
S 0.465 0.535 0.750
S 0.535 0.465 0.250 |
Below is a description of a material. | The chemical formula is: ZrMo2O8.
The XRD pattern shows main peaks at: 23.2°(1.0), 30.0°(0.41), 35.8°(0.16), 38.3°(0.1), 47.4°(0.17), 49.4°(0.24), 53.3°(0.08), 57.1°(0.2), 62.4°(0.09), 67.5°(0.09), 74.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29314 | 5.95 5.95 5.75
90 90 120
Zr 0.000 0.000 0.000
Mo 0.333 0.667 0.304
Mo 0.667 0.333 0.696
O 0.667 0.333 0.399
O 0.333 0.667 0.601
O 0.832 0.168 0.795
O 0.168 0.832 0.205
O 0.168 0.336 0.205
O 0.832 0.664 0.795
O 0.336 0.168 0.795
O 0.664 0.832 0.205 |
Below is a description of a material. | The chemical formula is: GaNi3.
The XRD pattern shows main peaks at: 41.1°(0.25), 44.4°(0.24), 47.0°(1.0), 62.1°(0.13), 74.9°(0.15), 83.7°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109526 | 5.07 5.07 4.08
90 90 120
Ga 0.333 0.667 0.750
Ga 0.667 0.333 0.250
Ni 0.164 0.329 0.250
Ni 0.671 0.836 0.250
Ni 0.164 0.836 0.250
Ni 0.836 0.671 0.750
Ni 0.329 0.164 0.750
Ni 0.836 0.164 0.750 |
Below is a description of a material. | The chemical formula is: SmNi3.
The XRD pattern shows main peaks at: 22.8°(0.2), 32.5°(0.17), 40.1°(1.0), 46.6°(0.51), 52.5°(0.09), 58.0°(0.06), 68.0°(0.3), 82.0°(0.36), 86.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126339 | 3.90 3.90 3.90
90 90 90
Sm 0.000 0.000 0.000
Ni 0.000 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: FeCu6GeS8.
The XRD pattern shows main peaks at: 29.5°(1.0), 34.2°(0.11), 49.2°(0.6), 58.4°(0.39), 72.1°(0.09), 79.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141455 | 7.41 7.41 7.41
60 60 60
Fe 0.000 0.000 0.000
Cu 0.505 0.505 0.995
Cu 0.995 0.995 0.505
Cu 0.995 0.505 0.505
Cu 0.505 0.995 0.995
Cu 0.995 0.505 0.995
Cu 0.505 0.995 0.505
Ge 0.500 0.500 0.500
S 0.879 0.879 0.362
S 0.375 0.375 0.876
S 0.879 0.879 0.879
S 0.375 0.375 0.375
S 0.362 0.879 0.879
S 0.876 0.375 0.375
S 0.879 ... |
Below is a description of a material. | The chemical formula is: Be2NbMo.
The XRD pattern shows main peaks at: 25.3°(0.72), 33.0°(0.79), 42.1°(1.0), 47.4°(0.36), 52.0°(0.12), 54.5°(0.37), 63.0°(0.23), 69.3°(0.11), 73.0°(0.19), 75.1°(0.13), 78.9°(0.12), 84.5°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-70057 | 3.84 3.84 3.51
90 90 90
Be 0.500 0.000 0.000
Be 0.000 0.500 0.000
Nb 0.500 0.500 0.500
Mo 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ta2Ga.
The XRD pattern shows main peaks at: 20.3°(0.08), 27.9°(0.18), 37.0°(0.7), 40.5°(1.0), 53.3°(0.24), 63.7°(0.07), 69.1°(0.44), 76.0°(0.15), 78.8°(0.08), 87.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185559 | 3.44 3.44 5.01
110 110 90
Ta 0.666 0.666 0.331
Ta 0.334 0.334 0.669
Ga -0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: InClO.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.55), 19.8°(0.19), 23.3°(0.6), 27.3°(0.19), 28.1°(0.28), 31.5°(0.31), 33.9°(0.32), 36.9°(0.36), 37.8°(0.09), 40.5°(0.14), 44.6°(0.15), 45.2°(0.09), 47.0°(0.11), 47.7°(0.11), 49.2°(0.14), 50.0°(0.16), 55.6°(0.11), 60.1°(0.1), 65.8°(0... | JVASP-138582 | 6.35 6.35 4.76
90 90 90
In -0.087 -0.056 0.000
Cl 0.353 -0.004 0.000
O 0.045 0.295 0.000 |
Below is a description of a material. | The chemical formula is: BeTeSe.
The XRD pattern shows main peaks at: 12.1°(0.25), 24.4°(0.79), 29.0°(1.0), 33.9°(0.97), 37.0°(0.06), 40.5°(0.46), 42.2°(0.2), 47.8°(0.47), 50.0°(0.08), 52.7°(0.34), 56.0°(0.07), 58.6°(0.16), 64.4°(0.2), 66.2°(0.14), 66.7°(0.18), 69.4°(0.22), 74.8°(0.07), 80.6°(0.08), 82.7°(0.19).
Genera... | JVASP-67854 | 7.63 7.63 7.63
156 156 33
Be 0.870 0.870 0.000
Te 0.701 0.701 0.000
Se 0.429 0.429 0.000 |
Below is a description of a material. | The chemical formula is: NpO.
The XRD pattern shows main peaks at: 31.9°(1.0), 37.0°(0.68), 53.3°(0.43), 63.5°(0.45), 66.7°(0.16), 78.8°(0.08), 87.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15699 | 3.43 3.43 3.43
60 60 60
Np 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: P4S5.
The XRD pattern shows main peaks at: 14.3°(0.19), 15.0°(0.3), 16.3°(0.5), 17.0°(0.47), 18.4°(1.0), 28.4°(0.66), 28.8°(0.93), 29.4°(0.48), 29.9°(0.35), 31.3°(0.14), 31.8°(0.29), 32.8°(0.19), 33.2°(0.25), 34.7°(0.36), 37.0°(0.27), 50.4°(0.14), 51.2°(0.31), 51.5°(0.15), 54.6°(0.15), 56.1°(0.... | JVASP-9170 | 6.35 10.91 6.67
90 111 90
P 0.680 0.000 0.403
P 0.320 0.500 0.597
P 0.450 0.867 0.498
P 0.550 0.367 0.502
P 0.754 0.741 0.580
P 0.246 0.241 0.420
P 0.478 0.759 0.047
P 0.522 0.259 0.953
S 0.036 0.397 0.367
S 0.964 0.897 0.633
S 0.274 0.152 0.711
S 0.726 0.652 0.289
S 0.634 0.936 0.085
S 0.241 0.790 0.208
S 0.366 0.436 ... |
Below is a description of a material. | The chemical formula is: AlB2Ir2.
The XRD pattern shows main peaks at: 29.4°(0.48), 29.8°(1.0), 36.6°(0.89), 41.3°(0.57), 47.7°(0.46), 51.6°(0.52), 59.9°(0.23), 61.3°(0.13), 68.3°(0.25), 72.3°(0.24), 76.5°(0.19), 77.2°(0.09), 79.9°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-191611 | 3.09 3.09 6.45
76 76 90
B 0.750 0.250 0.500
B 0.250 0.750 0.500
Ir 0.377 0.377 0.246
Ir 0.623 0.623 0.754
Al 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: BeNbOs.
The XRD pattern shows main peaks at: 8.9°(1.0), 16.8°(0.81), 19.0°(0.77), 23.8°(0.38), 24.6°(0.09), 25.4°(0.37), 31.8°(0.08), 33.9°(0.15), 35.1°(0.17), 36.2°(0.11), 38.0°(0.22), 39.1°(0.24), 40.1°(0.15), 43.7°(0.16), 48.9°(0.1), 50.4°(0.08), 52.0°(0.08), 53.4°(0.13), 55.7°(0.09), 60.8°(... | JVASP-117692 | 5.29 5.29 9.95
90 90 90
Be 0.000 0.000 0.252
Nb 0.000 0.000 0.013
Os 0.000 0.000 0.796 |
Below is a description of a material. | The chemical formula is: AlFeO3.
The XRD pattern shows main peaks at: 24.2°(0.1), 25.3°(0.11), 28.1°(0.13), 35.3°(1.0), 37.0°(0.14), 41.2°(0.08), 43.0°(0.22), 45.1°(0.11), 49.6°(0.16), 51.9°(0.24), 53.5°(0.11), 58.7°(0.15), 62.2°(0.14), 63.1°(0.11), 63.5°(0.12), 65.6°(0.26), 69.9°(0.06), 74.6°(0.08), 87.1°(0.06).
Gener... | JVASP-43622 | 4.86 5.12 7.35
90 90 90
Al 0.000 0.500 0.000
Al 0.000 0.500 0.500
Al 0.500 0.000 0.000
Al 0.500 0.000 0.500
Fe 0.025 0.945 0.750
Fe 0.475 0.445 0.750
Fe 0.525 0.555 0.250
Fe 0.975 0.055 0.250
O 0.809 0.805 0.072
O 0.691 0.305 0.428
O 0.691 0.305 0.072
O 0.638 0.058 0.750
O 0.362 0.942 0.250
O 0.191 0.195 0.572
O 0.309 ... |
Below is a description of a material. | The chemical formula is: TlBi2Cl7.
The XRD pattern shows main peaks at: 18.3°(1.0), 19.0°(0.26), 19.5°(0.89), 20.5°(0.36), 21.6°(0.65), 22.1°(0.26), 24.8°(0.4), 25.4°(0.81), 26.1°(0.45), 26.7°(0.27), 27.2°(0.38), 32.2°(0.28), 33.5°(0.39), 35.0°(0.26), 35.7°(0.22), 37.8°(0.41), 38.4°(0.29), 39.1°(0.21), 41.4°(0.43), 46.... | JVASP-119026 | 6.88 8.76 10.70
75 71 73
Tl 0.082 0.665 0.129
Tl 0.918 0.335 0.871
Bi 0.320 0.126 0.167
Bi 0.680 0.874 0.833
Bi 0.417 0.753 0.534
Bi 0.583 0.247 0.466
Cl 0.307 0.445 0.627
Cl 0.693 0.555 0.373
Cl 0.731 0.653 0.668
Cl 0.269 0.347 0.332
Cl 0.644 0.956 0.349
Cl 0.356 0.044 0.651
Cl 0.091 0.746 0.803
Cl 0.165 0.852 0.366
C... |
Below is a description of a material. | The chemical formula is: F.
The XRD pattern shows main peaks at: 26.3°(0.13), 34.6°(1.0), 36.6°(0.17), 38.7°(0.29), 41.1°(0.07), 44.2°(0.07), 54.1°(0.07), 59.4°(0.07), 60.6°(0.07), 71.8°(0.09), 73.3°(0.06), 85.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21201 | 5.44 3.05 7.14
90 108 90
F 0.505 0.000 0.401
F 0.088 0.000 0.099
F 0.495 0.000 0.599
F 0.912 0.000 0.901
F 0.005 0.500 0.401
F 0.588 0.500 0.099
F -0.005 0.500 0.599
F 0.412 0.500 0.901 |
Below is a description of a material. | The chemical formula is: K2RbAlCl6.
The XRD pattern shows main peaks at: 16.7°(0.47), 23.7°(0.55), 27.8°(0.07), 29.1°(0.38), 33.7°(1.0), 41.6°(0.06), 44.2°(0.11), 48.4°(0.58), 54.6°(0.09), 60.3°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106903 | 7.52 7.52 7.52
60 60 59
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Al 0.000 0.000 0.000
Cl 0.781 0.219 0.219
Cl 0.219 0.219 0.781
Cl 0.219 0.781 0.781
Cl 0.219 0.781 0.219
Cl 0.781 0.219 0.781
Cl 0.781 0.781 0.219 |
Below is a description of a material. | The chemical formula is: BaCo2P2O8.
The XRD pattern shows main peaks at: 11.2°(0.06), 21.6°(0.32), 22.6°(0.62), 28.5°(1.0), 34.2°(0.54), 37.3°(0.68), 44.1°(0.57), 46.1°(0.08), 47.6°(0.4), 51.5°(0.13), 60.8°(0.33), 62.1°(0.11), 67.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-54486 | 4.81 4.82 8.35
90 106 119
Ba 0.000 0.000 0.000
Co 0.337 0.168 0.505
Co 0.663 0.832 0.495
P 0.149 0.575 0.724
P 0.851 0.425 0.276
O 0.902 0.144 0.341
O 0.279 0.639 0.918
O 0.721 0.361 0.082
O 0.583 0.439 0.341
O 0.098 0.856 0.659
O 0.803 0.242 0.659
O 0.197 0.758 0.341
O 0.417 0.561 0.659 |
Below is a description of a material. | The chemical formula is: KTiO3.
The XRD pattern shows main peaks at: 17.8°(0.42), 18.5°(0.07), 20.1°(0.32), 25.8°(0.12), 31.1°(1.0), 33.3°(0.7), 37.5°(0.1), 40.8°(0.51), 46.2°(0.67), 53.0°(0.12), 55.4°(0.16), 56.8°(0.35), 64.9°(0.29), 74.9°(0.14), 83.3°(0.05).
Generate atomic structure description with lattice lengths,... | JVASP-145173 | 5.75 5.75 9.60
90 90 120
K 0.000 0.000 0.500
K 0.000 0.000 0.000
K 0.667 0.333 0.250
K 0.333 0.667 0.750
Ti 0.333 0.667 0.405
Ti 0.667 0.333 0.595
Ti 0.667 0.333 0.905
Ti 0.333 0.667 0.095
O 0.807 0.193 0.750
O 0.615 0.807 0.250
O 0.193 0.385 0.250
O 0.193 0.807 0.250
O 0.000 0.500 0.000
O 0.500 0.000 0.500
O 0.500 0.5... |
Below is a description of a material. | The chemical formula is: CeSe2.
The XRD pattern shows main peaks at: 22.4°(0.55), 37.0°(1.0), 43.7°(0.25), 53.3°(0.18), 58.5°(0.12), 66.6°(0.35), 78.7°(0.11), 83.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-94334 | 4.86 6.88 4.86
90 90 90
Ce 0.000 0.894 0.750
Ce 0.500 0.394 0.250
Se 0.500 0.644 0.750
Se 0.000 0.144 0.250
Se 0.500 0.144 0.750
Se 0.000 0.644 0.250 |
Below is a description of a material. | The chemical formula is: K2RbErV2O8.
The XRD pattern shows main peaks at: 11.6°(0.21), 17.3°(0.4), 20.9°(0.25), 29.2°(1.0), 30.1°(0.86), 38.5°(0.11), 42.5°(0.49), 53.0°(0.33), 53.5°(0.17), 57.6°(0.21), 62.7°(0.15), 74.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-140327 | 5.93 5.93 7.61
90 90 120
K 0.333 0.667 0.685
K 0.667 0.333 0.315
Rb 0.000 0.000 0.000
Er 0.000 0.000 0.500
V 0.333 0.667 0.244
V 0.667 0.333 0.756
O 0.333 0.667 0.024
O 0.667 0.333 0.976
O 0.174 0.826 0.326
O 0.826 0.174 0.674
O 0.174 0.348 0.326
O 0.826 0.652 0.674
O 0.652 0.826 0.326
O 0.348 0.174 0.674 |
Below is a description of a material. | The chemical formula is: YbCa2Ce.
The XRD pattern shows main peaks at: 21.3°(0.36), 30.2°(1.0), 37.3°(0.12), 43.3°(0.2), 48.7°(0.19), 53.7°(0.41), 62.9°(0.13), 67.2°(0.09), 71.3°(0.15), 75.4°(0.05), 87.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161366 | 5.91 5.91 5.91
60 60 60
Yb 0.750 0.750 0.750
Ca 0.500 0.500 0.500
Ca 0.000 0.000 0.000
Ce 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: In2PdRh.
The XRD pattern shows main peaks at: 35.2°(1.0), 43.8°(0.55), 44.4°(0.22), 57.1°(0.2), 68.7°(0.1), 70.1°(0.1), 74.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81158 | 11.04 7.85 7.85
23 19 19
In 0.742 0.007 0.007
In 0.258 -0.007 -0.007
Pd 0.500 -0.000 0.000
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: VFeN2.
The XRD pattern shows main peaks at: 37.6°(0.24), 41.4°(1.0), 46.7°(0.38), 53.5°(0.15), 61.4°(0.12), 66.0°(0.27), 78.5°(0.15), 80.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105567 | 2.83 2.83 9.58
90 90 120
V 0.333 0.667 0.250
V 0.667 0.333 0.750
Fe -0.000 -0.000 -0.000
Fe -0.000 -0.000 0.500
N 0.667 0.333 0.120
N 0.333 0.667 0.880
N 0.333 0.667 0.620
N 0.667 0.333 0.380 |
Below is a description of a material. | The chemical formula is: MgSb4O8.
The XRD pattern shows main peaks at: 9.9°(0.1), 14.8°(0.09), 19.2°(1.0), 19.9°(0.27), 21.0°(0.24), 28.1°(0.54), 28.9°(0.18), 30.0°(0.45), 32.8°(0.33), 33.2°(0.64), 35.3°(0.25), 36.5°(0.2), 39.5°(0.33), 43.1°(0.12), 46.0°(0.15), 46.7°(0.15), 47.4°(0.17), 51.1°(0.17), 55.0°(0.1), 57.5°(0... | JVASP-9282 | 3.25 6.65 9.82
65 90 82
Mg 0.585 0.855 0.802
Sb 0.345 0.734 0.522
Sb 0.989 0.280 0.867
Sb 0.126 0.628 0.107
Sb 0.727 0.227 0.443
O 0.206 0.325 0.279
O 0.605 0.719 0.198
O 0.503 0.244 0.750
O 0.884 0.623 0.711
O 0.800 -0.049 0.399
O 0.069 0.896 0.912
O 0.297 0.989 0.593
O 0.640 0.538 0.007 |
Below is a description of a material. | The chemical formula is: HC.
The XRD pattern shows main peaks at: 26.4°(1.0), 30.6°(0.3), 34.3°(0.11), 37.7°(0.1), 43.8°(0.11), 59.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101988 | 5.84 5.84 5.84
90 90 90
H 0.165 0.165 0.165
H 0.835 0.835 0.835
H 0.335 0.835 0.665
H 0.665 0.165 0.335
H 0.835 0.665 0.335
H 0.165 0.335 0.665
H 0.665 0.335 0.835
H 0.335 0.665 0.165
C 0.060 0.060 0.060
C 0.940 0.940 0.940
C 0.440 0.940 0.560
C 0.560 0.060 0.440
C 0.940 0.560 0.440
C 0.060 0.440 0.560
C 0.560 0.440 0.... |
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