instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
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Below is a description of a material. | The chemical formula is: Au3O.
The XRD pattern shows main peaks at: 22.2°(0.28), 31.6°(0.23), 38.9°(1.0), 45.3°(0.47), 51.0°(0.12), 56.2°(0.09), 65.9°(0.32), 70.5°(0.07), 79.3°(0.41), 83.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126914 | 4.01 4.01 4.01
90 90 90
Au 0.000 0.500 0.500
Au 0.500 0.000 0.500
Au 0.500 0.500 0.000
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NaCuP.
The XRD pattern shows main peaks at: 13.2°(1.0), 26.5°(0.08), 35.1°(0.68), 40.2°(0.08), 42.3°(0.6), 46.5°(0.3), 48.5°(0.15), 52.5°(0.14), 59.6°(0.06), 63.1°(0.08), 64.9°(0.09), 67.8°(0.1), 78.7°(0.09), 83.3°(0.13), 88.1°(0.06).
Generate atomic structure description with lattice lengths, ... | JVASP-182984 | 3.91 3.91 6.73
90 90 90
Na -0.000 0.500 0.648
Na 0.500 0.000 0.352
Cu -0.000 -0.000 0.000
Cu 0.500 0.500 0.000
P 0.500 -0.000 0.795
P 0.000 0.500 0.205 |
Below is a description of a material. | The chemical formula is: K3B.
The XRD pattern shows main peaks at: 16.8°(0.18), 23.9°(0.16), 29.3°(1.0), 34.0°(0.52), 38.2°(0.09), 42.0°(0.07), 48.9°(0.3), 58.0°(0.36), 60.9°(0.1), 79.2°(0.13), 81.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125824 | 5.27 5.27 5.27
90 90 90
K 0.000 0.500 0.500
K 0.500 0.000 0.500
K 0.500 0.500 0.000
B 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PaCo2B2.
The XRD pattern shows main peaks at: 19.0°(0.11), 26.8°(1.0), 35.7°(0.08), 38.5°(0.68), 40.8°(0.94), 51.4°(0.26), 55.6°(0.18), 58.9°(0.24), 66.0°(0.38), 71.3°(0.19), 75.7°(0.08), 76.2°(0.06), 79.1°(0.12), 82.0°(0.05), 88.3°(0.14), 89.7°(0.18).
Generate atomic structure description with... | JVASP-155596 | 5.30 5.30 5.30
140 140 56
Pa 0.000 0.000 0.000
Co 0.750 0.250 0.500
Co 0.250 0.750 0.500
B 0.359 0.359 0.000
B 0.641 0.641 -0.000 |
Below is a description of a material. | The chemical formula is: Te2Mo3WS6.
The XRD pattern shows main peaks at: 2.5°(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28699 | 3.28 3.28 35.23
90 90 120
Te 0.333 0.667 0.338
Te 0.333 0.667 0.228
Mo 0.333 0.667 0.091
Mo 0.667 0.333 0.283
Mo 0.667 0.333 0.652
W 0.333 0.667 0.477
S 0.333 0.667 0.696
S 0.667 0.333 0.047
S 0.667 0.333 0.433
S 0.667 0.333 0.134
S 0.667 0.333 0.521
S 0.333 0.667 0.609 |
Below is a description of a material. | The chemical formula is: AlCuSnS4.
The XRD pattern shows main peaks at: 15.0°(0.4), 17.3°(0.2), 24.7°(0.33), 28.7°(1.0), 34.9°(0.64), 39.2°(0.17), 43.0°(0.16), 46.1°(0.37), 49.7°(0.21), 50.2°(0.75), 50.8°(0.2), 73.8°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-119666 | 7.26 7.26 7.26
120 119 90
Al -0.000 -0.000 0.500
Al 0.000 0.500 0.000
Cu 0.384 0.634 0.750
Cu 0.616 0.366 0.250
Sn 0.000 0.000 0.000
Sn 0.500 -0.000 0.500
S 0.239 0.737 0.998
S 0.239 0.241 0.502
S 0.228 0.750 0.478
S 0.772 0.750 0.022
S 0.761 0.263 0.002
S 0.761 0.759 0.498
S 0.772 0.250 0.522
S 0.228 0.250 0.978 |
Below is a description of a material. | The chemical formula is: CoO2.
The XRD pattern shows main peaks at: 19.6°(1.0), 37.4°(0.12), 39.1°(0.46), 45.7°(0.08), 50.2°(0.34), 60.9°(0.12), 66.2°(0.13), 67.1°(0.07), 69.7°(0.13), 80.9°(0.07), 87.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78516 | 2.82 2.82 4.82
72 72 59
Co 0.000 0.000 0.000
O 0.599 0.599 0.204
O 0.401 0.401 0.796 |
Below is a description of a material. | The chemical formula is: CdCu2PbS4.
The XRD pattern shows main peaks at: 15.8°(0.07), 17.5°(0.09), 22.1°(0.12), 27.3°(1.0), 31.5°(0.17), 32.0°(0.09), 35.4°(0.1), 45.1°(0.18), 45.5°(0.36), 53.6°(0.3), 54.2°(0.14), 65.8°(0.05), 73.1°(0.11), 83.6°(0.12).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-155362 | 5.68 5.68 6.89
114 114 90
Cd 0.000 0.000 -0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Pb 0.500 0.500 0.000
S 0.904 0.904 0.294
S 0.390 0.390 0.294
S 0.610 0.096 0.706
S 0.096 0.610 0.706 |
Below is a description of a material. | The chemical formula is: H2F.
The XRD pattern shows main peaks at: 31.7°(1.0), 39.6°(0.74), 40.4°(0.45), 49.6°(0.3), 51.6°(0.41), 54.7°(0.18), 57.8°(0.27), 65.3°(0.21), 66.3°(0.08), 69.6°(0.14), 80.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118402 | 2.83 2.28 2.24
90 84 90
H -0.183 0.000 -0.250
H 0.116 0.000 0.517
F 0.467 0.000 0.133 |
Below is a description of a material. | The chemical formula is: Tl.
The XRD pattern shows main peaks at: 32.2°(1.0), 46.1°(0.2), 57.3°(0.42), 67.3°(0.13), 76.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21200 | 3.41 3.41 3.41
109 109 109
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeCu3S4.
The XRD pattern shows main peaks at: 29.7°(1.0), 34.3°(0.07), 49.5°(0.39), 58.6°(0.26), 59.1°(0.11), 72.2°(0.05), 80.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91735 | 5.23 5.23 6.36
114 114 90
Fe 0.000 0.000 0.000
Cu 0.500 0.500 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
S 0.120 0.120 0.756
S 0.636 0.636 0.756
S 0.880 0.364 0.244
S 0.364 0.880 0.244 |
Below is a description of a material. | The chemical formula is: TaOs3.
The XRD pattern shows main peaks at: 39.6°(1.0), 46.1°(0.44), 67.2°(0.31), 80.9°(0.38), 85.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99390 | 3.94 3.94 3.94
90 90 90
Ta 0.000 0.000 0.000
Os 0.000 0.500 0.500
Os 0.500 0.000 0.500
Os 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Yb4SmS5.
The XRD pattern shows main peaks at: 27.5°(0.71), 31.9°(1.0), 45.7°(0.57), 54.2°(0.25), 56.9°(0.13), 75.8°(0.14), 84.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103027 | 10.54 10.54 10.54
158 149 38
Yb 0.101 0.601 0.500
Yb 0.701 0.201 0.500
Yb 0.299 0.799 0.500
Yb 0.899 0.399 0.500
Sm 0.500 0.000 0.500
S 0.800 0.800 -0.000
S 0.398 0.398 -0.000
S 0.000 0.000 0.000
S 0.602 0.602 0.000
S 0.200 0.200 0.000 |
Below is a description of a material. | The chemical formula is: K2NaTlI6.
The XRD pattern shows main peaks at: 12.7°(0.28), 14.7°(0.69), 24.4°(0.05), 25.5°(0.59), 29.6°(1.0), 33.2°(0.39), 42.3°(0.72), 45.0°(0.06), 50.1°(0.25), 52.5°(0.26), 61.4°(0.12), 69.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-109833 | 8.54 8.54 8.54
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Na 0.500 0.500 0.500
Tl 0.000 0.000 0.000
I 0.752 0.248 0.248
I 0.248 0.248 0.752
I 0.248 0.752 0.752
I 0.248 0.752 0.248
I 0.752 0.248 0.752
I 0.752 0.752 0.248 |
Below is a description of a material. | The chemical formula is: FeOF.
The XRD pattern shows main peaks at: 14.0°(0.06), 28.2°(1.0), 37.2°(0.51), 40.3°(0.07), 42.5°(0.16), 44.9°(0.06), 56.0°(0.56), 58.4°(0.16), 64.8°(0.09), 66.1°(0.07), 71.2°(0.16), 72.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133218 | 2.88 6.32 6.32
90 90 90
Fe 0.500 0.478 0.017
Fe 0.500 0.022 0.483
Fe 0.000 0.017 0.022
Fe 0.000 0.483 0.478
O 0.500 0.498 0.299
O 1.000 0.201 0.498
O -0.000 0.299 0.002
O 0.500 0.002 0.201
F 0.500 -0.001 0.801
F 0.000 0.699 -0.001
F -0.000 0.801 0.501
F 0.500 0.501 0.699 |
Below is a description of a material. | The chemical formula is: SmMg.
The XRD pattern shows main peaks at: 23.3°(0.6), 33.2°(1.0), 41.0°(0.18), 47.7°(0.17), 53.7°(0.25), 59.3°(0.36), 69.7°(0.11), 74.6°(0.12), 79.4°(0.15), 84.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1402 | 3.82 3.82 3.82
90 90 90
Sm 0.500 0.500 0.500
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfUTa2C4.
The XRD pattern shows main peaks at: 32.7°(0.33), 33.8°(1.0), 38.9°(0.8), 56.9°(0.26), 67.3°(0.27), 67.9°(0.14), 71.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103714 | 11.10 11.10 11.10
16 16 16
Hf 0.996 0.996 0.996
U 0.751 0.751 0.751
Ta 0.504 0.504 0.504
Ta 0.249 0.249 0.249
C 0.877 0.877 0.877
C 0.620 0.620 0.620
C 0.370 0.370 0.370
C 0.133 0.133 0.133 |
Below is a description of a material. | The chemical formula is: RbTeAu.
The XRD pattern shows main peaks at: 17.1°(0.2), 29.1°(0.35), 29.8°(1.0), 33.9°(0.08), 42.1°(0.72), 52.9°(0.2), 61.5°(0.25), 61.9°(0.13), 68.7°(0.17), 69.8°(0.16), 84.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118946 | 6.00 6.00 3.07
90 90 120
Rb 0.333 0.667 0.000
Te 0.667 0.333 0.000
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrSnS3.
The XRD pattern shows main peaks at: 12.4°(0.28), 16.4°(0.19), 21.6°(0.28), 22.4°(0.28), 25.9°(0.73), 27.3°(0.45), 28.1°(0.2), 28.7°(0.19), 32.1°(0.51), 33.3°(0.45), 34.0°(1.0), 35.0°(0.18), 39.1°(0.5), 42.1°(0.18), 44.5°(0.16), 46.3°(0.33), 47.8°(0.32), 50.0°(0.14), 54.6°(0.15), 66.9°(... | JVASP-174443 | 3.92 8.25 14.24
90 90 90
Sn 0.250 0.674 0.440
Sn 0.250 0.174 0.060
Sn 0.750 0.326 0.560
Sn 0.750 0.826 0.940
Sr 0.750 0.082 0.323
Sr 0.750 0.582 0.177
Sr 0.250 0.918 0.677
Sr 0.250 0.418 0.823
S 0.750 0.471 0.394
S 0.750 0.971 0.106
S 0.250 0.529 0.606
S 0.250 0.029 0.894
S 0.750 0.852 0.504
S 0.750 0.352 0.996
S 0.250... |
Below is a description of a material. | The chemical formula is: Mn.
The XRD pattern shows main peaks at: 41.4°(1.0), 42.0°(0.94), 60.0°(0.3), 60.5°(0.62), 76.0°(0.15), 84.5°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78361 | 2.47 3.32 3.32
82 68 68
Mn 0.250 0.500 0.500
Mn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Hf3TiV8.
The XRD pattern shows main peaks at: 10.6°(0.07), 20.3°(0.07), 21.3°(0.23), 35.1°(0.68), 41.4°(1.0), 43.3°(0.14), 62.9°(0.2), 67.2°(0.24), 74.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143197 | 8.86 8.86 8.86
33 33 33
Hf 0.625 0.625 0.625
Hf 0.001 0.001 0.001
Hf 0.499 0.499 0.499
Ti 0.125 0.125 0.125
V 0.563 0.066 0.563
V 0.062 0.558 0.062
V 0.066 0.563 0.563
V 0.558 0.062 0.062
V 0.812 0.812 0.812
V 0.314 0.314 0.314
V 0.563 0.563 0.066
V 0.062 0.062 0.558 |
Below is a description of a material. | The chemical formula is: TeBrO2.
The XRD pattern shows main peaks at: 22.0°(0.06), 29.5°(1.0), 31.3°(0.83), 39.3°(0.17), 44.9°(0.26), 45.5°(0.06), 51.1°(0.3), 54.6°(0.38), 61.1°(0.17), 65.3°(0.23), 73.2°(0.08), 74.2°(0.12), 78.9°(0.07), 82.7°(0.16), 87.4°(0.12).
Generate atomic structure description with lattice length... | JVASP-134301 | 4.04 4.04 4.59
90 90 90
Te 0.500 0.500 0.489
Br 0.000 0.000 0.013
O 0.000 0.000 0.617
O 0.500 0.500 0.891 |
Below is a description of a material. | The chemical formula is: AlAg.
The XRD pattern shows main peaks at: 20.1°(0.45), 34.8°(0.49), 40.5°(1.0), 54.7°(0.23), 62.4°(0.15), 66.3°(0.09), 74.2°(0.16), 77.3°(0.18), 87.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109796 | 2.98 2.98 4.42
90 90 120
Al 0.000 0.000 0.500
Ag 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: H3BrO.
The XRD pattern shows main peaks at: 22.7°(0.66), 28.8°(1.0), 30.7°(0.15), 35.4°(0.56), 42.4°(0.15), 46.3°(0.33), 47.5°(0.26), 56.4°(0.15), 59.6°(0.27), 63.5°(0.09), 71.3°(0.11), 72.2°(0.05), 75.2°(0.08), 79.6°(0.07), 82.1°(0.08).
Generate atomic structure description with lattice length... | JVASP-54710 | 4.13 4.13 4.13
75 75 75
H 0.303 0.636 0.303
H 0.303 0.303 0.636
H 0.636 0.303 0.303
Br -0.003 -0.003 -0.003
O 0.451 0.451 0.451 |
Below is a description of a material. | The chemical formula is: TaCr3Ag2S8.
The XRD pattern shows main peaks at: 7.0°(0.49), 14.0°(0.34), 14.9°(0.12), 16.5°(0.61), 21.0°(0.08), 25.7°(0.2), 26.0°(0.16), 26.7°(0.32), 28.1°(0.2), 29.9°(0.66), 33.0°(0.25), 33.5°(0.33), 38.8°(0.08), 40.7°(0.18), 41.4°(1.0), 42.0°(0.38), 45.4°(0.14), 52.9°(0.23), 53.3°(0.39), 69.... | JVASP-133510 | 3.46 5.94 12.69
89 90 90
Ta 0.500 0.518 0.252
Cr 0.000 0.025 0.757
Cr 0.000 0.967 0.249
Cr 0.500 0.492 0.742
Ag 0.500 0.511 0.993
Ag 0.000 0.011 0.507
S 0.500 0.171 0.860
S 0.500 0.837 0.133
S 0.000 0.651 0.373
S 0.000 0.346 0.639
S 0.000 0.670 0.848
S 0.000 0.313 0.144
S 0.500 0.144 0.352
S 0.500 0.846 0.652 |
Below is a description of a material. | The chemical formula is: ScClO2.
The XRD pattern shows main peaks at: 33.1°(0.47), 36.7°(1.0), 41.5°(0.14), 49.5°(0.33), 52.8°(0.28), 56.6°(0.23), 63.8°(0.13), 69.4°(0.1), 75.3°(0.15), 78.0°(0.08), 89.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134549 | 3.47 3.47 4.35
90 90 90
Sc 0.500 0.500 0.472
Cl 0.000 0.000 0.080
O 0.000 0.000 0.564
O 0.500 0.500 0.895 |
Below is a description of a material. | The chemical formula is: BeB2C2.
The XRD pattern shows main peaks at: 25.1°(0.1), 29.1°(1.0), 41.2°(0.41), 48.8°(0.06), 59.9°(0.18), 69.3°(0.22), 76.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63306 | 4.69 5.43 6.14
90 90 90
Be 0.817 0.500 0.704
Be 0.817 0.500 0.296
Be 0.183 0.000 0.796
Be 0.183 0.000 0.204
B 0.478 0.500 0.500
B 0.522 0.000 0.000
B 0.499 0.500 0.000
B 0.501 0.000 0.500
B 0.992 0.248 0.500
B 0.008 0.252 0.000
B 0.008 0.748 0.000
B 0.992 0.752 0.500
C 0.856 0.000 0.000
C 0.340 0.757 0.000
C 0.340 0.24... |
Below is a description of a material. | The chemical formula is: AlAgSe2.
The XRD pattern shows main peaks at: 13.5°(0.3), 24.1°(0.18), 27.3°(0.65), 27.8°(0.29), 34.4°(1.0), 36.8°(0.19), 37.1°(0.12), 44.5°(0.62), 48.5°(0.36), 49.5°(0.31), 57.4°(0.31), 62.1°(0.06), 63.2°(0.08), 71.8°(0.24), 72.5°(0.1), 77.5°(0.15), 79.1°(0.12), 82.8°(0.15), 89.2°(0.18).
Gener... | JVASP-138069 | 3.69 3.69 6.54
90 90 90
Al 0.000 0.000 0.182
Ag 0.500 0.500 0.717
Se 0.000 0.000 0.811
Se 0.500 0.500 0.291 |
Below is a description of a material. | The chemical formula is: Ba2TePb.
The XRD pattern shows main peaks at: 29.5°(1.0), 42.2°(0.18), 52.4°(0.4), 61.3°(0.12), 69.5°(0.17), 84.8°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179595 | 6.05 6.05 6.05
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Te 0.500 0.500 0.500
Pb -0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Ce2Sn5.
The XRD pattern shows main peaks at: 32.6°(1.0), 38.5°(0.18), 38.9°(0.17), 55.9°(0.12), 66.0°(0.13), 66.5°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98042 | 4.63 4.68 17.58
90 97 90
Ce 0.569 0.000 0.138
Ce 0.431 0.000 0.862
Ce 0.703 0.000 0.407
Ce 0.297 0.000 0.593
Sn 0.000 0.000 0.000
Sn 0.500 0.500 0.000
Sn 0.862 0.000 0.724
Sn 0.138 0.000 0.276
Sn 0.638 0.500 0.277
Sn 0.362 0.500 0.723
Sn 0.929 0.500 0.859
Sn 0.071 0.500 0.141
Sn 0.780 0.500 0.560
Sn 0.220 0.500 0.440 |
Below is a description of a material. | The chemical formula is: LiLa4CuO8.
The XRD pattern shows main peaks at: 24.6°(0.49), 27.5°(0.28), 31.5°(1.0), 33.7°(0.79), 41.7°(0.11), 42.3°(0.24), 44.0°(0.56), 48.2°(0.22), 48.5°(0.21), 55.2°(0.21), 56.7°(0.13), 58.8°(0.24), 65.6°(0.05), 70.8°(0.12), 77.5°(0.05).
Generate atomic structure description with lattice le... | JVASP-170532 | 3.78 7.02 7.51
105 90 74
Li -0.000 0.000 0.000
La 0.362 0.276 0.309
La 0.364 0.272 0.827
La 0.638 0.724 0.691
La 0.636 0.728 0.173
Cu -0.000 0.000 0.500
O 0.998 0.005 0.258
O 0.002 0.995 0.742
O 0.500 0.000 0.000
O 0.500 0.000 0.500
O 0.180 0.640 0.407
O 0.181 0.638 0.912
O 0.820 0.360 0.593
O 0.819 0.362 0.088 |
Below is a description of a material. | The chemical formula is: TaOsRh.
The XRD pattern shows main peaks at: 28.5°(0.07), 40.6°(1.0), 58.9°(0.3), 68.7°(0.06), 74.1°(0.36), 83.1°(0.23), 88.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190987 | 4.43 4.42 5.46
90 90 120
Ta 0.667 0.833 0.750
Ta 0.333 0.167 0.250
Os -0.000 0.500 0.000
Os -0.000 0.500 0.500
Rh 0.667 0.833 0.250
Rh 0.333 0.167 0.750 |
Below is a description of a material. | The chemical formula is: CaCu3.
The XRD pattern shows main peaks at: 38.5°(1.0), 44.8°(0.44), 65.2°(0.26), 78.3°(0.32), 82.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126960 | 4.05 4.05 4.05
90 90 90
Ca 0.000 0.000 0.000
Cu 0.000 0.500 0.500
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Li5V2Fe3O10.
The XRD pattern shows main peaks at: 12.9°(1.0), 18.6°(0.99), 19.2°(0.22), 23.2°(0.22), 27.0°(0.29), 30.4°(0.1), 31.0°(0.13), 34.0°(0.08), 36.3°(0.15), 36.8°(0.1), 37.3°(0.11), 37.7°(0.12), 38.8°(0.15), 44.0°(0.75), 44.5°(0.75), 44.8°(0.64), 64.3°(0.31), 65.2°(0.17), 66.1°(0.16), 8... | JVASP-44625 | 4.96 5.06 7.51
102 107 99
Li 0.194 0.493 0.409
Li 0.376 0.487 0.785
Li -0.000 0.000 0.500
Li 0.624 0.513 0.215
Li 0.806 0.507 0.591
V 0.574 0.995 0.697
V 0.426 0.005 0.303
Fe 0.202 0.999 0.894
Fe 0.798 0.001 0.106
Fe 0.000 0.500 0.000
O 0.405 0.766 0.044
O 0.812 0.781 0.858
O 0.595 0.234 0.956
O 0.414 0.236 0.550
O 0.0... |
Below is a description of a material. | The chemical formula is: B2O.
The XRD pattern shows main peaks at: 22.4°(1.0), 30.7°(0.2), 32.5°(0.26), 41.3°(0.08), 43.5°(0.09), 44.8°(0.1), 45.5°(0.1), 63.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114011 | 4.56 2.36 4.73
61 119 73
B 0.490 0.646 0.066
B -0.009 0.801 0.663
O 0.067 -0.009 0.942 |
Below is a description of a material. | The chemical formula is: TiTlPS5.
The XRD pattern shows main peaks at: 10.2°(0.89), 14.2°(0.38), 16.3°(0.66), 18.7°(0.45), 19.6°(0.34), 20.5°(0.73), 22.2°(0.4), 24.2°(0.38), 25.3°(0.5), 26.6°(0.52), 27.5°(0.39), 28.4°(0.69), 28.7°(0.51), 29.3°(0.36), 31.1°(0.38), 31.9°(0.67), 32.9°(1.0), 35.7°(0.26), 38.3°(0.28), 51.4°... | JVASP-86527 | 6.30 7.08 9.11
106 97 91
Ti 0.502 0.277 0.001
Ti 0.498 0.723 0.999
Tl 0.725 0.685 0.451
Tl 0.275 0.315 0.549
P 0.277 0.895 0.729
P 0.723 0.105 0.271
S 0.156 0.693 0.826
S 0.332 0.544 0.133
S 0.397 0.062 0.175
S 0.603 0.938 0.825
S 0.159 0.164 0.831
S 0.773 0.188 0.502
S 0.668 0.456 0.867
S 0.227 0.812 0.498
S 0.841 0.8... |
Below is a description of a material. | The chemical formula is: HoB4Rh4.
The XRD pattern shows main peaks at: 23.6°(0.23), 29.2°(0.39), 33.8°(0.3), 35.8°(0.76), 39.8°(1.0), 40.0°(0.8), 41.7°(0.13), 45.2°(0.34), 48.4°(0.12), 50.2°(0.07), 54.6°(0.22), 57.5°(0.08), 60.3°(0.09), 64.4°(0.28), 68.3°(0.07), 70.8°(0.18), 71.2°(0.3), 72.7°(0.14), 82.0°(0.15), 84.6°(... | JVASP-116535 | 5.32 5.32 7.46
90 90 90
Ho 0.000 0.000 0.000
Ho 0.500 0.500 0.500
B 0.500 0.832 0.852
B 0.332 0.000 0.352
B 0.668 0.000 0.352
B 0.500 0.168 0.852
B 0.000 0.332 0.648
B 0.168 0.500 0.148
B 0.832 0.500 0.148
B 0.000 0.668 0.648
Rh 0.500 0.749 0.146
Rh 0.251 0.500 0.854
Rh 0.749 0.500 0.854
Rh 0.000 0.751 0.354
Rh 0.000 0... |
Below is a description of a material. | The chemical formula is: Ti2GeN.
The XRD pattern shows main peaks at: 34.0°(0.18), 36.8°(0.06), 40.1°(1.0), 60.8°(0.2), 75.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189523 | 3.05 3.05 12.84
90 90 120
Ge 0.333 0.667 0.250
Ge 0.667 0.333 0.750
N -0.000 -0.000 -0.000
N -0.000 -0.000 0.500
Ti 0.333 0.667 0.589
Ti 0.667 0.333 0.411
Ti 0.667 0.333 0.089
Ti 0.333 0.667 0.911 |
Below is a description of a material. | The chemical formula is: ZrO2.
The XRD pattern shows main peaks at: 23.9°(0.15), 24.3°(0.12), 28.0°(1.0), 31.3°(0.69), 34.0°(0.31), 35.2°(0.14), 40.5°(0.15), 41.0°(0.1), 44.6°(0.08), 45.3°(0.07), 48.9°(0.2), 49.8°(0.23), 50.2°(0.13), 53.9°(0.12), 55.3°(0.14), 56.9°(0.08), 59.3°(0.1), 59.7°(0.08), 61.6°(0.08), 62.5°(0.1... | JVASP-113 | 5.17 5.26 5.34
90 99 90
Zr 0.277 0.042 0.210
Zr 0.277 0.458 0.710
Zr 0.723 0.542 0.290
Zr 0.723 0.958 0.790
O 0.928 0.838 0.160
O 0.928 0.662 0.660
O 0.448 0.742 0.980
O 0.552 0.242 0.520
O 0.448 0.758 0.480
O 0.552 0.258 0.020
O 0.072 0.338 0.340
O 0.072 0.162 0.840 |
Below is a description of a material. | The chemical formula is: MnOF.
The XRD pattern shows main peaks at: 27.5°(1.0), 35.0°(0.61), 39.2°(0.06), 40.3°(0.23), 46.6°(0.13), 53.6°(0.52), 56.7°(0.17), 59.8°(0.11), 64.1°(0.09), 67.0°(0.13), 68.4°(0.17), 87.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48445 | 4.59 4.59 6.19
90 90 90
Mn 0.970 0.970 0.000
Mn 0.030 0.030 0.500
Mn 0.530 0.470 0.250
Mn 0.470 0.530 0.750
O 0.178 0.822 0.750
O 0.322 0.322 0.500
O 0.678 0.678 0.000
O 0.822 0.178 0.250
F 0.225 0.775 0.250
F 0.275 0.275 0.000
F 0.725 0.725 0.500
F 0.775 0.225 0.750 |
Below is a description of a material. | The chemical formula is: LiPd2Au.
The XRD pattern shows main peaks at: 24.5°(0.49), 40.6°(1.0), 48.0°(0.26), 58.8°(0.16), 64.6°(0.08), 73.9°(0.33), 87.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110443 | 4.44 4.44 4.44
60 60 59
Li 0.000 0.000 0.000
Pd 0.250 0.250 0.250
Pd 0.750 0.750 0.750
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ScCu2As.
The XRD pattern shows main peaks at: 40.4°(1.0), 58.5°(0.14), 73.5°(0.28), 87.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75602 | 4.47 4.47 4.47
60 60 60
Sc 0.750 0.750 0.750
Cu 0.000 0.000 0.000
Cu 0.250 0.250 0.250
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Be2TcP.
The XRD pattern shows main peaks at: 18.6°(1.0), 29.5°(0.32), 35.0°(0.82), 37.6°(0.09), 42.1°(0.51), 46.4°(0.39), 48.5°(0.72), 57.8°(0.14), 61.1°(0.18), 64.5°(0.14), 66.3°(0.12), 69.3°(0.06), 72.4°(0.19), 74.1°(0.13), 81.6°(0.3), 89.2°(0.06).
Generate atomic structure description with l... | JVASP-73358 | 3.03 3.03 4.78
90 90 90
Be 0.000 0.000 0.031
Be 0.500 0.500 0.236
Tc 0.500 0.500 0.740
P 0.000 0.000 0.493 |
Below is a description of a material. | The chemical formula is: SbSe2.
The XRD pattern shows main peaks at: 14.8°(0.25), 30.2°(1.0), 40.3°(0.39), 45.5°(0.08), 46.2°(0.33), 53.4°(0.08), 55.9°(0.07), 56.4°(0.15), 62.7°(0.09), 67.2°(0.06), 75.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123706 | 3.93 3.92 5.99
90 90 119
Sb 0.000 0.333 0.167
Se 0.671 0.669 0.451
Se 0.329 -0.002 0.882 |
Below is a description of a material. | The chemical formula is: Zr2HgN.
The XRD pattern shows main peaks at: 12.2°(0.2), 24.6°(0.08), 31.2°(0.47), 35.2°(1.0), 37.4°(0.95), 45.9°(0.22), 52.8°(0.15), 55.1°(0.32), 64.5°(0.16), 67.1°(0.14), 68.4°(0.4).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190988 | 3.34 3.33 7.48
102 90 120
Zr 0.277 0.055 0.333
Zr 0.723 0.945 0.667
Hg 0.500 0.500 0.000
N 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KBaBi.
The XRD pattern shows main peaks at: 18.8°(0.61), 21.8°(0.11), 31.0°(1.0), 36.5°(0.37), 44.4°(0.18), 48.7°(0.18), 50.0°(0.05), 55.2°(0.39), 58.8°(0.13), 64.7°(0.11), 68.0°(0.14), 73.4°(0.16), 76.6°(0.05), 84.9°(0.08).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-66686 | 5.77 5.77 5.77
60 60 60
K 0.500 0.500 0.500
Ba 0.750 0.750 0.750
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ni3OF5.
The XRD pattern shows main peaks at: 27.3°(1.0), 35.2°(0.64), 40.4°(0.18), 53.5°(0.32), 60.7°(0.1), 67.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139900 | 3.05 4.63 13.88
90 90 90
Ni 0.000 0.777 0.006
Ni 0.000 0.724 0.334
Ni 0.000 0.783 0.659
Ni 0.500 0.217 0.159
Ni 0.500 0.223 0.506
Ni 0.500 0.276 0.834
O 0.500 0.947 0.601
O 0.000 0.053 0.101
F 0.500 0.555 0.065
F 0.000 0.472 0.901
F 0.000 0.445 0.565
F 0.000 0.426 0.231
F 0.500 0.929 0.269
F 0.000 0.071 0.769
F 0.500 0... |
Below is a description of a material. | The chemical formula is: DyInAu.
The XRD pattern shows main peaks at: 22.9°(0.15), 26.3°(0.12), 32.4°(0.79), 35.1°(1.0), 40.2°(0.53), 42.3°(0.38), 46.2°(0.22), 48.8°(0.09), 54.4°(0.09), 59.5°(0.12), 62.9°(0.29), 64.9°(0.32), 74.5°(0.13), 78.4°(0.09), 81.9°(0.09).
Generate atomic structure description with lattice lengt... | JVASP-18168 | 7.78 7.78 3.93
90 90 120
Dy -0.000 0.402 0.500
Dy 0.598 0.598 0.500
Dy 0.402 -0.000 0.500
In 0.264 0.264 0.000
In 0.736 -0.000 0.000
In -0.000 0.736 0.000
Au 0.333 0.667 0.000
Au 0.667 0.333 0.000
Au 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Mg3Os.
The XRD pattern shows main peaks at: 22.8°(0.28), 24.1°(1.0), 30.1°(0.26), 38.1°(0.79), 40.8°(0.23), 43.2°(0.26), 46.6°(0.12), 49.4°(0.14), 50.0°(0.28), 56.5°(0.1), 60.9°(0.16), 62.7°(0.09), 63.7°(0.07), 65.4°(0.16), 67.6°(0.06), 75.8°(0.22), 80.0°(0.07), 80.7°(0.09), 81.6°(0.09), 84.2°(... | JVASP-37201 | 4.90 4.90 4.90
129 129 74
Mg 0.500 0.500 0.000
Mg 0.750 0.250 0.500
Mg 0.250 0.750 0.500
Os 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZnGaCu3Se4.
The XRD pattern shows main peaks at: 15.4°(0.07), 21.8°(0.08), 26.8°(0.85), 44.5°(1.0), 52.7°(0.37), 64.8°(0.14), 71.4°(0.15), 82.0°(0.3), 88.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107884 | 5.76 5.76 5.76
90 90 90
Zn 0.500 0.500 0.500
Ga 0.000 0.000 0.000
Cu 0.000 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.500 0.000 0.000
Se 0.252 0.252 0.252
Se 0.748 0.748 0.252
Se 0.252 0.748 0.748
Se 0.748 0.252 0.748 |
Below is a description of a material. | The chemical formula is: Li5MnF8.
The XRD pattern shows main peaks at: 18.5°(0.47), 18.8°(1.0), 20.2°(0.11), 22.2°(0.27), 30.2°(0.24), 34.3°(0.16), 36.7°(0.2), 37.4°(0.13), 38.2°(0.12), 41.0°(0.51), 45.3°(0.7), 54.6°(0.08), 62.8°(0.41), 65.1°(0.09), 67.1°(0.08), 79.8°(0.08), 81.7°(0.08).
Generate atomic structure descr... | JVASP-47274 | 5.95 5.95 5.58
117 62 122
Li 0.000 0.500 -0.000
Li -0.000 0.500 0.500
Li 0.500 0.500 -0.000
Li 0.500 0.000 -0.000
Li 0.500 0.000 0.500
Mn 0.000 0.000 0.000
F 0.275 0.725 0.225
F 0.234 0.234 0.231
F 0.240 0.760 0.760
F 0.234 0.234 0.769
F 0.766 0.766 0.231
F 0.760 0.240 0.240
F 0.766 0.766 0.769
F 0.725 0.275 0.775 |
Below is a description of a material. | The chemical formula is: KCeSe4.
The XRD pattern shows main peaks at: 10.7°(0.81), 22.5°(0.09), 28.1°(0.1), 29.4°(1.0), 33.4°(0.85), 35.7°(0.36), 38.4°(0.27), 40.2°(0.08), 43.9°(0.13), 45.2°(0.39), 46.0°(0.28), 46.5°(0.11), 53.2°(0.1), 55.0°(0.13), 62.7°(0.28), 64.8°(0.18), 66.5°(0.15), 68.2°(0.08), 74.4°(0.1), 82.6°(0... | JVASP-23785 | 6.35 6.35 8.25
90 90 90
K 0.500 0.500 0.500
K 0.000 0.000 0.500
Ce 0.500 0.500 0.000
Ce 0.000 0.000 0.000
Se 0.639 0.861 0.213
Se 0.139 0.639 0.213
Se 0.861 0.361 0.213
Se 0.639 0.139 0.787
Se 0.361 0.861 0.787
Se 0.361 0.139 0.213
Se 0.861 0.639 0.787
Se 0.139 0.361 0.787 |
Below is a description of a material. | The chemical formula is: SrSeF2.
The XRD pattern shows main peaks at: 13.8°(0.06), 27.9°(0.37), 29.6°(1.0), 37.2°(0.59), 38.5°(0.25), 42.3°(0.06), 47.1°(0.35), 50.4°(0.2), 53.6°(0.2), 57.6°(0.13), 61.5°(0.14), 62.4°(0.25), 64.2°(0.08), 67.9°(0.08), 70.6°(0.1), 76.6°(0.11), 79.2°(0.06), 85.9°(0.12), 86.7°(0.05), 88.4°(0... | JVASP-121036 | 3.42 3.42 6.40
90 90 90
Sr 0.500 0.500 0.497
Se 0.000 0.000 0.923
F 0.000 0.000 0.445
F 0.500 0.500 0.145 |
Below is a description of a material. | The chemical formula is: CeB2C2.
The XRD pattern shows main peaks at: 23.3°(0.82), 23.8°(0.21), 33.2°(0.35), 33.6°(1.0), 41.3°(0.55), 47.7°(0.16), 48.8°(0.11), 53.8°(0.26), 54.8°(0.17), 59.6°(0.25), 60.3°(0.13), 70.6°(0.09), 74.9°(0.11), 75.5°(0.19), 79.6°(0.1), 84.4°(0.11).
Generate atomic structure description with l... | JVASP-63606 | 3.81 3.81 7.46
90 90 90
Ce 0.000 0.000 0.250
Ce 0.000 0.000 0.750
B 0.500 0.217 0.500
B 0.500 0.783 0.500
B 0.783 0.500 0.000
B 0.217 0.500 0.000
C 0.186 0.500 0.500
C 0.814 0.500 0.500
C 0.500 0.186 0.000
C 0.500 0.814 0.000 |
Below is a description of a material. | The chemical formula is: MgSeO.
The XRD pattern shows main peaks at: 13.1°(0.72), 26.3°(0.34), 29.2°(1.0), 32.2°(0.31), 39.8°(0.46), 41.8°(0.38), 44.0°(0.14), 50.1°(0.28), 54.2°(0.08), 59.2°(0.08), 60.7°(0.11), 62.8°(0.19), 67.3°(0.1), 68.7°(0.16), 70.7°(0.13), 75.0°(0.18), 82.6°(0.06), 85.7°(0.08).
Generate atomic str... | JVASP-118704 | 3.05 3.05 6.77
90 90 90
Mg 0.000 0.000 0.439
Se 0.000 0.000 -0.028
O 0.000 0.000 0.717 |
Below is a description of a material. | The chemical formula is: ZrMnNb.
The XRD pattern shows main peaks at: 29.6°(0.1), 35.2°(0.05), 39.0°(1.0), 40.4°(0.48), 54.0°(0.08), 54.7°(0.07), 58.5°(0.16), 69.6°(0.14), 71.4°(0.05), 72.6°(0.28), 83.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187649 | 3.15 3.15 5.56
106 106 90
Nb 0.313 0.313 0.627
Mn 0.676 0.676 0.353
Zr 0.010 0.010 0.021 |
Below is a description of a material. | The chemical formula is: MgHg5.
The XRD pattern shows main peaks at: 16.6°(0.06), 25.4°(0.14), 29.0°(0.3), 33.6°(0.05), 35.0°(1.0), 38.8°(0.18), 49.2°(0.14), 51.4°(0.22), 63.7°(0.17), 66.2°(0.2), 67.8°(0.16), 86.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106559 | 6.16 6.16 4.64
90 90 120
Mg 0.000 0.000 0.000
Hg -0.000 0.689 0.500
Hg 0.689 -0.000 0.500
Hg 0.311 0.311 0.500
Hg 0.667 0.333 0.000
Hg 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: HfIr.
The XRD pattern shows main peaks at: 35.4°(0.86), 36.6°(1.0), 37.6°(0.08), 40.1°(0.64), 40.8°(0.42), 42.9°(0.68), 45.6°(0.37), 54.5°(0.34), 59.0°(0.2), 59.8°(0.08), 69.3°(0.09), 70.6°(0.15), 73.4°(0.15), 73.8°(0.21), 74.8°(0.14), 76.8°(0.13), 78.2°(0.14), 82.0°(0.09), 83.2°(0.1), 87.1°(0.... | JVASP-36141 | 3.14 4.49 5.22
90 103 90
Hf 0.115 0.250 0.783
Hf 0.885 0.750 0.217
Ir 0.424 0.250 0.311
Ir 0.576 0.750 0.689 |
Below is a description of a material. | The chemical formula is: CaFe2S4.
The XRD pattern shows main peaks at: 15.2°(0.72), 15.7°(0.2), 17.9°(0.08), 30.1°(0.1), 36.0°(1.0), 46.9°(0.11), 50.5°(0.18), 52.1°(0.61), 53.2°(0.13), 63.8°(0.15), 66.2°(0.12), 76.4°(0.07), 85.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-59907 | 6.88 7.03 7.03
61 60 60
Ca 1.000 0.000 0.000
Ca 0.000 0.500 0.500
Fe 0.500 -0.000 0.500
Fe 0.500 0.000 1.000
Fe 0.000 1.000 0.500
Fe 0.500 0.500 0.500
S 0.270 0.760 0.699
S 0.699 0.762 0.262
S 0.270 0.199 0.260
S 0.723 0.238 0.738
S 0.730 0.801 0.740
S 0.301 0.238 0.738
S 0.277 0.762 0.262
S 0.730 0.240 0.301 |
Below is a description of a material. | The chemical formula is: Li2AlCd.
The XRD pattern shows main peaks at: 23.8°(0.79), 27.6°(1.0), 39.4°(1.0), 46.6°(0.41), 48.8°(0.27), 57.0°(0.16), 62.6°(0.16), 64.4°(0.3), 71.5°(0.32), 76.6°(0.11), 84.8°(0.1), 89.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161436 | 4.57 4.57 4.57
60 60 60
Li 0.000 0.000 0.000
Li 0.500 0.500 0.500
Al 0.250 0.250 0.250
Cd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ZrIn2I6.
The XRD pattern shows main peaks at: 27.3°(1.0), 31.6°(0.76), 45.3°(0.55), 53.7°(0.45), 56.3°(0.19), 66.0°(0.09), 72.8°(0.09), 75.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155291 | 8.01 8.01 8.01
120 120 60
Zr 0.000 0.000 0.000
In 0.750 0.750 0.250
In 0.250 0.250 0.750
I 0.748 0.252 0.252
I 0.252 0.748 0.252
I 0.252 0.252 0.252
I 0.748 0.748 0.748
I 0.748 0.252 0.748
I 0.252 0.748 0.748 |
Below is a description of a material. | The chemical formula is: Yb2MgTl.
The XRD pattern shows main peaks at: 20.2°(0.19), 23.3°(0.05), 33.2°(1.0), 47.7°(0.18), 59.3°(0.36), 69.7°(0.12), 79.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106624 | 5.40 5.40 5.40
60 60 60
Yb 0.250 0.250 0.250
Yb 0.750 0.750 0.750
Mg 0.500 0.500 0.500
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Dy3Pt4.
The XRD pattern shows main peaks at: 32.3°(0.27), 35.1°(0.15), 36.0°(1.0), 37.7°(0.93), 42.5°(0.17), 47.0°(0.08), 51.2°(0.1), 53.1°(0.17), 64.8°(0.07), 65.9°(0.21), 67.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-153042 | 7.85 7.85 7.85
114 114 114
Dy 0.405 0.027 0.279
Dy 0.279 0.405 0.027
Dy 0.027 0.279 0.405
Dy 0.595 0.973 0.721
Dy 0.721 0.595 0.973
Dy 0.973 0.721 0.595
Pt 0.000 0.000 0.000
Pt 0.500 0.500 0.500
Pt 0.228 0.062 0.551
Pt 0.551 0.228 0.062
Pt 0.062 0.551 0.228
Pt 0.772 0.938 0.449
Pt 0.449 0.772 0.938
Pt 0.938 0.449 0.772 |
Below is a description of a material. | The chemical formula is: DyCuO3.
The XRD pattern shows main peaks at: 23.6°(0.15), 33.7°(1.0), 41.5°(0.17), 48.3°(0.32), 54.5°(0.08), 60.2°(0.42), 70.7°(0.17), 80.7°(0.18), 85.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110409 | 3.77 3.77 3.77
90 90 90
Dy 0.000 0.000 0.000
Cu 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: ScBeTe2.
The XRD pattern shows main peaks at: 23.7°(0.64), 27.5°(0.47), 30.8°(0.34), 35.2°(1.0), 41.8°(0.15), 46.4°(0.22), 52.7°(0.15), 53.8°(0.29), 54.8°(0.34), 56.7°(0.14), 64.2°(0.08), 67.6°(0.07), 74.5°(0.15), 76.3°(0.12), 78.6°(0.19).
Generate atomic structure description with lattice leng... | JVASP-68818 | 7.04 7.04 7.04
147 147 46
Sc 0.750 0.250 0.500
Be 0.500 0.500 0.000
Te 0.000 0.000 0.000
Te 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: ErCu2O4.
The XRD pattern shows main peaks at: 18.3°(0.13), 29.1°(0.52), 31.8°(0.14), 32.1°(0.41), 36.9°(1.0), 50.2°(0.19), 55.0°(0.24), 56.8°(0.14), 60.4°(0.25), 66.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22131 | 5.63 5.63 6.24
116 116 90
Er 0.875 0.125 0.750
Er 0.125 0.875 0.250
Cu 0.500 -0.000 0.000
Cu 0.500 0.500 0.000
Cu 0.000 0.500 0.500
Cu 0.500 0.500 0.500
O 0.723 0.529 0.856
O 0.132 0.826 0.856
O 0.277 0.471 0.144
O 0.868 0.174 0.144
O 0.529 0.132 0.356
O 0.826 0.723 0.356
O 0.174 0.277 0.644
O 0.471 0.868 0.644 |
Below is a description of a material. | The chemical formula is: K2FeCuC6N6.
The XRD pattern shows main peaks at: 17.0°(0.27), 18.2°(0.55), 24.4°(1.0), 25.6°(0.99), 26.1°(0.35), 27.9°(0.06), 34.4°(0.34), 36.9°(0.6), 37.7°(0.09), 41.9°(0.11), 43.7°(0.38), 45.0°(0.15), 45.9°(0.16), 50.0°(0.13), 52.7°(0.13), 53.6°(0.1), 55.3°(0.09), 57.1°(0.11), 58.7°(0.14), 60... | JVASP-86163 | 6.96 6.84 6.97
119 116 90
K 0.211 0.744 0.488
K 0.789 0.256 0.512
Fe 0.500 0.500 0.000
Cu 0.000 1.000 0.000
C 0.720 0.722 0.067
C 0.280 0.278 0.933
C 0.409 0.324 0.646
C 0.719 0.345 0.066
C 0.591 0.676 0.354
C 0.281 0.655 0.934
N 0.646 0.785 0.572
N 0.129 0.144 0.878
N 0.130 0.735 0.880
N 0.870 0.265 0.120
N 0.871 0.85... |
Below is a description of a material. | The chemical formula is: PrMg2Cd.
The XRD pattern shows main peaks at: 24.5°(0.55), 34.9°(1.0), 43.0°(0.17), 50.1°(0.2), 56.5°(0.24), 62.5°(0.4), 73.6°(0.12), 78.9°(0.11), 84.1°(0.17), 89.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157427 | 5.15 5.15 5.15
60 60 60
Pr 0.750 0.750 0.750
Mg 0.500 0.500 0.500
Mg 0.000 0.000 0.000
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Te6Mo3WS2.
The XRD pattern shows main peaks at: 2.4°(1.0), 4.9°(0.22), 12.2°(0.06), 29.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29112 | 3.46 3.46 36.21
89 90 120
Te 0.334 0.667 0.339
Te 0.333 0.666 0.706
Te 0.667 0.334 0.037
Te 0.666 0.333 0.140
Te 0.333 0.666 0.237
Te 0.334 0.667 0.604
Mo 0.333 0.667 0.088
Mo 0.667 0.333 0.288
Mo 0.667 0.333 0.655
W 0.333 0.667 0.472
S 0.667 0.333 0.430
S 0.667 0.334 0.513 |
Below is a description of a material. | The chemical formula is: Te2S.
The XRD pattern shows main peaks at: 16.1°(0.14), 23.4°(0.45), 28.7°(1.0), 29.7°(0.16), 32.5°(0.07), 40.2°(0.41), 40.5°(0.21), 41.6°(0.16), 42.2°(0.26), 43.9°(0.06), 45.1°(0.13), 49.7°(0.14), 50.6°(0.15), 51.0°(0.12), 52.9°(0.07), 55.0°(0.09), 55.9°(0.06), 59.4°(0.07), 66.0°(0.12).
Genera... | JVASP-128448 | 4.28 4.45 5.50
90 91 121
Te 0.282 0.024 0.655
Te 0.718 0.742 0.012
S -0.000 0.235 0.333 |
Below is a description of a material. | The chemical formula is: Na2CoS2.
The XRD pattern shows main peaks at: 15.6°(0.56), 16.2°(1.0), 27.5°(0.47), 31.4°(0.05), 32.7°(0.16), 33.9°(0.27), 36.4°(0.32), 43.0°(0.39), 43.7°(0.4), 45.7°(0.46), 46.7°(0.15), 65.6°(0.05), 67.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-10284 | 5.53 6.25 7.06
116 113 90
Na 0.144 0.483 0.289
Na 0.856 0.517 0.711
Na 0.356 0.194 0.711
Na 0.644 0.806 0.289
Co 0.250 0.000 0.000
Co 0.750 0.000 0.000
S 0.611 0.321 0.223
S 0.389 0.679 0.777
S 0.889 0.099 0.777
S 0.111 0.901 0.223 |
Below is a description of a material. | The chemical formula is: LiAg.
The XRD pattern shows main peaks at: 28.4°(1.0), 40.5°(0.94), 50.2°(0.29), 58.7°(0.15), 66.4°(0.35), 73.7°(0.3), 87.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14547 | 3.15 3.15 3.15
90 90 90
Li 0.500 0.500 0.500
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeCuRu.
The XRD pattern shows main peaks at: 14.9°(0.55), 30.1°(0.34), 39.7°(0.24), 42.7°(1.0), 45.8°(0.19), 50.6°(0.5), 62.2°(0.16), 72.1°(0.17), 76.7°(0.19), 80.0°(0.1), 87.5°(0.13), 89.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65218 | 2.62 2.62 5.94
90 90 119
Be 0.000 0.000 1.000
Cu 0.333 0.667 0.689
Ru 0.667 0.333 0.311 |
Below is a description of a material. | The chemical formula is: VSnO4.
The XRD pattern shows main peaks at: 18.9°(0.4), 26.8°(0.84), 27.0°(0.72), 29.0°(0.09), 34.8°(1.0), 38.4°(0.26), 40.1°(0.27), 43.0°(0.17), 52.7°(0.55), 53.0°(0.49), 55.2°(0.13), 55.8°(0.14), 60.0°(0.12), 62.5°(0.1), 62.9°(0.12), 67.2°(0.36), 86.5°(0.07).
Generate atomic structure descrip... | JVASP-47455 | 3.08 5.61 5.61
108 56 123
V 0.502 0.501 0.499
Sn 0.002 0.001 0.999
O 0.502 0.210 0.208
O 0.373 0.687 0.313
O 0.502 0.792 0.790
O 0.631 0.316 0.684 |
Below is a description of a material. | The chemical formula is: USi2Ni10.
The XRD pattern shows main peaks at: 15.6°(0.47), 21.7°(0.47), 31.5°(0.5), 34.7°(0.46), 37.4°(0.3), 37.8°(0.4), 39.2°(0.92), 43.6°(0.96), 44.1°(0.92), 44.5°(0.59), 45.2°(1.0), 46.3°(0.3), 48.1°(0.21), 51.9°(0.3), 68.7°(0.17), 76.5°(0.14), 79.8°(0.15), 80.7°(0.21), 81.9°(0.25), 84.3°(0... | JVASP-177483 | 4.81 6.17 6.17
101 112 67
U 0.000 0.000 0.000
Si 0.752 0.748 0.252
Si 0.248 0.252 0.748
Ni 0.647 0.353 0.647
Ni 0.353 0.647 0.353
Ni 0.000 0.340 0.340
Ni 0.000 0.660 0.660
Ni 0.500 0.819 0.819
Ni 0.500 0.181 0.181
Ni 0.500 0.000 0.500
Ni 0.000 0.000 0.500
Ni 0.500 0.500 0.000
Ni 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiAgF.
The XRD pattern shows main peaks at: 14.0°(1.0), 28.2°(0.22), 31.1°(0.61), 34.3°(0.44), 42.5°(0.31), 42.9°(0.11), 44.6°(0.2), 46.9°(0.18), 53.6°(0.15), 54.0°(0.2), 63.6°(0.13), 64.8°(0.06), 66.7°(0.06), 67.7°(0.06), 72.2°(0.06), 73.7°(0.08), 75.4°(0.09), 80.7°(0.09), 89.2°(0.09).
Generat... | JVASP-134120 | 2.88 2.88 6.32
90 90 90
Li 0.000 0.000 -0.002
Ag 0.000 0.000 0.398
F 0.000 0.000 0.742 |
Below is a description of a material. | The chemical formula is: Li2CdPb.
The XRD pattern shows main peaks at: 22.1°(1.0), 25.6°(0.08), 36.5°(0.9), 43.1°(0.55), 52.6°(0.16), 57.8°(0.18), 65.8°(0.3), 70.3°(0.16), 77.6°(0.07), 81.9°(0.06), 89.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16477 | 4.92 4.92 4.92
60 60 60
Li 0.250 0.250 0.250
Li 0.500 0.500 0.500
Cd 0.750 0.750 0.750
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LuSe.
The XRD pattern shows main peaks at: 27.5°(0.25), 31.8°(1.0), 45.6°(0.74), 54.1°(0.13), 56.7°(0.27), 66.5°(0.12), 73.4°(0.05), 75.6°(0.34), 84.4°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-148557 | 3.98 3.98 3.98
60 60 60
Lu 0.000 0.000 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: UF3.
The XRD pattern shows main peaks at: 19.2°(0.71), 24.6°(1.0), 31.4°(0.84), 39.0°(0.13), 43.4°(0.38), 46.6°(0.43), 47.8°(0.38), 50.5°(0.16), 54.5°(0.19), 59.7°(0.24), 65.6°(0.17), 68.7°(0.13), 72.1°(0.19), 76.9°(0.05), 81.9°(0.18), 82.8°(0.09), 88.9°(0.09).
Generate atomic structure descrip... | JVASP-103406 | 4.17 4.17 4.62
90 90 120
U 0.000 0.000 0.500
F 0.667 0.333 0.386
F 0.333 0.667 0.614
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnV4FeO12.
The XRD pattern shows main peaks at: 13.9°(0.27), 18.9°(0.38), 20.2°(0.45), 24.1°(0.25), 26.2°(0.17), 29.0°(1.0), 30.8°(0.62), 33.4°(0.45), 36.1°(0.22), 39.4°(0.1), 46.4°(0.23), 47.3°(0.09), 52.2°(0.17), 53.6°(0.12), 56.3°(0.2), 63.5°(0.06), 64.7°(0.08), 67.2°(0.11), 68.2°(0.1), 73.7... | JVASP-121810 | 6.60 6.60 5.73
74 74 83
Mn 0.084 0.916 0.500
V 0.795 0.605 0.018
V 0.614 0.802 0.505
V 0.395 0.205 0.982
V 0.198 0.386 0.495
Fe 0.920 0.080 0.000
O 0.196 0.028 0.083
O 0.385 0.351 0.678
O 0.378 0.932 0.504
O 0.330 0.379 0.186
O 0.649 0.615 0.322
O 0.819 0.971 0.360
O 0.621 0.670 0.814
O 0.068 0.622 0.496
O 0.907 0.360 ... |
Below is a description of a material. | The chemical formula is: BaTcCl2.
The XRD pattern shows main peaks at: 11.3°(0.43), 22.6°(0.23), 28.2°(0.67), 34.5°(1.0), 36.7°(0.64), 38.5°(0.09), 43.6°(0.16), 51.1°(0.3), 52.9°(0.22), 53.6°(0.15), 58.3°(0.06), 60.4°(0.05), 61.0°(0.15), 64.7°(0.34), 65.2°(0.16), 78.1°(0.07), 78.7°(0.1), 88.3°(0.09), 88.7°(0.14), 89.6°... | JVASP-185862 | 3.46 3.46 7.86
90 90 90
Ba 0.500 0.500 0.625
Tc -0.000 -0.000 0.955
Cl 0.000 -0.000 0.385
Cl 0.500 0.500 0.045 |
Below is a description of a material. | The chemical formula is: MnCdO4.
The XRD pattern shows main peaks at: 15.0°(0.06), 25.9°(1.0), 30.3°(0.32), 33.7°(0.35), 38.5°(0.32), 46.0°(0.21), 47.1°(0.13), 50.7°(0.21), 57.7°(0.2), 59.4°(0.14), 60.2°(0.16), 60.7°(0.08), 62.3°(0.11), 70.8°(0.11), 74.5°(0.06), 82.9°(0.07), 85.0°(0.07), 87.1°(0.07).
Generate atomic st... | JVASP-182801 | 6.43 6.43 6.43
147 147 46
Mn 0.000 0.000 0.000
Cd 0.750 0.250 0.500
O 0.994 0.494 0.500
O 0.845 0.845 -0.000
O 0.506 0.006 0.500
O 0.155 0.155 -0.000 |
Below is a description of a material. | The chemical formula is: CeAsS.
The XRD pattern shows main peaks at: 10.4°(0.05), 21.0°(0.07), 24.8°(0.94), 31.9°(0.17), 33.7°(0.63), 38.5°(1.0), 45.8°(0.46), 52.8°(0.25), 66.8°(0.14), 76.9°(0.11), 79.8°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166083 | 3.96 3.96 16.95
90 90 90
Ce 0.250 0.750 0.856
Ce 0.250 0.750 0.356
Ce 0.750 0.250 0.144
Ce 0.750 0.250 0.644
As 0.750 0.750 0.500
As 0.750 0.750 -0.000
As 0.250 0.250 0.500
As 0.250 0.250 0.000
S 0.250 0.750 0.684
S 0.250 0.750 0.184
S 0.750 0.250 0.316
S 0.750 0.250 0.816 |
Below is a description of a material. | The chemical formula is: TmIn.
The XRD pattern shows main peaks at: 34.3°(1.0), 49.3°(0.17), 61.4°(0.37), 72.2°(0.1), 82.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17851 | 3.70 3.70 3.70
90 90 90
Tm 0.500 0.500 0.500
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NbFeTe2.
The XRD pattern shows main peaks at: 11.9°(0.58), 23.9°(0.09), 28.1°(0.17), 29.0°(1.0), 30.6°(0.15), 32.9°(0.09), 35.9°(0.14), 37.2°(0.53), 38.2°(0.26), 38.6°(0.11), 42.9°(0.31), 45.4°(0.37), 50.3°(0.32), 51.1°(0.1), 52.0°(0.08), 54.3°(0.1), 60.1°(0.16), 62.3°(0.1), 74.2°(0.1), 80.4°(0... | JVASP-12149 | 6.35 7.45 7.98
90 90 90
Nb 0.500 0.500 0.704
Nb 0.000 0.500 0.204
Nb 0.000 0.500 0.796
Nb 0.500 0.500 0.296
Fe 0.140 0.610 0.500
Fe 0.640 0.390 0.000
Fe 0.860 0.390 0.500
Fe 0.360 0.610 0.000
Te 0.750 0.183 0.250
Te 0.247 0.272 0.000
Te 0.753 0.728 0.000
Te 0.250 0.817 0.250
Te 0.747 0.728 0.500
Te 0.253 0.272 0.500
Te... |
Below is a description of a material. | The chemical formula is: BaZr2P2.
The XRD pattern shows main peaks at: 13.1°(0.09), 21.6°(0.2), 26.3°(0.29), 28.6°(0.46), 32.2°(1.0), 39.3°(0.15), 39.8°(0.07), 41.9°(0.34), 47.7°(0.05), 50.2°(0.43), 51.6°(0.16), 54.1°(0.07), 58.8°(0.09), 60.8°(0.11), 67.4°(0.08), 70.5°(0.2), 82.7°(0.15).
Generate atomic structure descr... | JVASP-138006 | 7.43 7.43 7.43
146 146 48
Ba 0.000 0.000 0.000
Zr 0.750 0.250 0.500
Zr 0.250 0.750 0.500
P 0.634 0.634 0.000
P 0.366 0.366 -0.000 |
Below is a description of a material. | The chemical formula is: PuAs.
The XRD pattern shows main peaks at: 26.4°(0.49), 30.6°(1.0), 43.8°(0.78), 51.9°(0.23), 54.3°(0.25), 63.7°(0.12), 72.3°(0.33), 80.5°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14951 | 4.13 4.13 4.13
60 59 60
Pu 0.000 0.000 0.000
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CaCoS2.
The XRD pattern shows main peaks at: 16.2°(0.11), 29.1°(0.2), 32.7°(0.49), 34.3°(1.0), 48.1°(0.58), 49.3°(0.33), 56.2°(0.1), 58.3°(0.06), 60.4°(0.27), 72.3°(0.1), 78.0°(0.07), 78.9°(0.07), 81.6°(0.11), 82.5°(0.12), 89.0°(0.05).
Generate atomic structure description with lattice lengths,... | JVASP-178734 | 3.70 3.70 5.48
90 90 90
Ca 0.500 0.500 0.498
Co 0.000 0.000 -0.040
S 0.000 -0.000 0.549
S 0.500 0.500 0.003 |
Below is a description of a material. | The chemical formula is: Ti6ZnPd.
The XRD pattern shows main peaks at: 17.6°(0.05), 25.0°(0.22), 35.6°(0.44), 40.0°(0.65), 44.0°(1.0), 69.8°(0.44), 75.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189893 | 7.13 7.13 5.04
44 44 59
Ti 1.000 0.500 0.750
Ti 0.750 0.000 0.750
Ti 0.500 0.250 0.250
Ti 0.250 -0.000 0.250
Ti 0.000 0.500 0.250
Ti 0.500 0.750 0.750
Zn 0.500 0.500 0.500
Pd -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ta5Ga3.
The XRD pattern shows main peaks at: 27.5°(0.14), 35.0°(0.37), 36.1°(0.62), 37.2°(0.1), 39.3°(0.93), 40.3°(1.0), 43.2°(0.52), 56.8°(0.1), 64.3°(0.11), 65.7°(0.16), 73.9°(0.09), 76.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-164426 | 5.13 7.69 7.69
83 70 70
Ta 0.723 0.853 0.702
Ta 0.277 0.147 0.298
Ta 0.777 0.298 0.147
Ta 0.223 0.702 0.853
Ta 0.575 0.702 0.147
Ta 0.425 0.298 0.853
Ta 0.075 0.147 0.702
Ta 0.925 0.853 0.298
Ta 0.750 0.500 0.500
Ta 0.250 0.500 0.500
Ga 0.166 0.500 0.168
Ga 0.834 0.500 0.832
Ga 0.334 0.832 0.500
Ga 0.666 0.168 0.500
Ga... |
Below is a description of a material. | The chemical formula is: Li2MnCr3O8.
The XRD pattern shows main peaks at: 18.7°(1.0), 36.2°(0.46), 37.8°(0.08), 44.0°(0.62), 58.2°(0.1), 63.9°(0.21), 80.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43225 | 5.81 5.81 5.81
60 60 60
Li 0.127 0.127 0.127
Li 0.873 0.873 0.873
Mn 0.500 0.500 0.500
Cr -0.000 0.500 0.500
Cr 0.500 0.000 0.500
Cr 0.500 0.500 -0.000
O 0.263 0.263 0.263
O 0.266 0.266 0.712
O 0.266 0.712 0.266
O 0.712 0.266 0.266
O 0.288 0.734 0.734
O 0.734 0.288 0.734
O 0.734 0.734 0.288
O 0.737 0.737 0.737 |
Below is a description of a material. | The chemical formula is: TaTiTc2.
The XRD pattern shows main peaks at: 14.1°(0.19), 31.8°(0.13), 40.6°(1.0), 43.2°(0.06), 58.7°(0.13), 73.8°(0.28), 87.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192025 | 3.15 3.15 6.27
90 90 90
Ti 0.500 0.500 0.500
Tc 0.000 0.000 0.747
Tc -0.000 -0.000 0.253
Ta 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: RbSbO2.
The XRD pattern shows main peaks at: 16.7°(0.4), 20.5°(0.12), 26.5°(0.58), 27.8°(0.94), 30.6°(1.0), 32.0°(0.33), 37.7°(0.38), 41.7°(0.13), 45.8°(0.35), 50.1°(0.17), 51.3°(0.22), 52.8°(0.24), 53.5°(0.15), 54.7°(0.08), 57.8°(0.14), 58.5°(0.08), 62.2°(0.11), 66.9°(0.06), 70.7°(0.05), 72.5°... | JVASP-88788 | 5.70 5.90 5.90
94 111 111
Rb 0.250 0.638 0.362
Rb 0.750 0.362 0.638
Sb 0.750 0.906 0.094
Sb 0.250 0.094 0.906
O 0.210 0.125 0.228
O 0.290 0.772 0.875
O 0.710 0.228 0.125
O 0.790 0.875 0.772 |
Below is a description of a material. | The chemical formula is: K4W2Cl10O.
The XRD pattern shows main peaks at: 13.5°(1.0), 17.8°(0.24), 19.7°(0.1), 20.1°(0.12), 25.3°(0.13), 27.0°(0.35), 28.3°(0.21), 28.8°(0.3), 30.4°(0.06), 35.5°(0.08), 36.0°(0.36), 38.3°(0.17), 40.5°(0.06), 41.0°(0.08), 41.6°(0.08), 45.6°(0.17), 46.8°(0.09), 48.2°(0.07), 51.9°(0.13), 53.... | JVASP-159152 | 10.13 10.13 10.13
139 139 58
K 0.250 0.750 0.500
K 0.750 0.250 0.500
K 0.000 0.500 0.500
K 0.500 0.000 0.500
W 0.893 0.893 0.000
W 0.107 0.107 0.000
Cl 0.755 0.755 -0.000
Cl 0.356 0.356 0.487
Cl 0.131 0.131 0.487
Cl 0.644 0.131 -0.000
Cl 0.131 0.644 0.000
Cl 0.869 0.356 -0.000
Cl 0.356 0.869 0.000
Cl 0.869 0.869 0.513
... |
Below is a description of a material. | The chemical formula is: Hf2HC.
The XRD pattern shows main peaks at: 33.4°(1.0), 34.6°(0.27), 39.1°(0.74), 55.7°(0.27), 57.3°(0.22), 66.5°(0.14), 67.2°(0.26), 68.6°(0.11), 70.1°(0.12), 84.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170604 | 3.30 3.30 5.53
72 90 120
Hf 0.995 0.990 0.015
Hf 0.505 0.010 0.485
H 0.750 0.500 0.750
C 0.250 0.500 0.250 |
Below is a description of a material. | The chemical formula is: LiCaAu2.
The XRD pattern shows main peaks at: 9.1°(1.0), 10.6°(0.4), 14.9°(0.18), 16.7°(0.08), 17.6°(0.26), 18.3°(0.22), 19.1°(0.26), 19.8°(0.11), 21.3°(0.08), 22.5°(0.09), 23.1°(0.14), 24.4°(0.14), 24.9°(0.14), 26.1°(0.1), 27.7°(0.17), 32.0°(0.06).
Generate atomic structure description with la... | JVASP-80170 | 10.60 11.54 11.54
61 62 62
Li 0.000 0.000 0.000
Ca 0.500 -0.000 0.000
Au 0.759 0.000 0.000
Au 0.241 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: CaFeS.
The XRD pattern shows main peaks at: 22.0°(0.18), 26.5°(0.06), 34.7°(1.0), 44.9°(0.16), 46.8°(0.46), 52.3°(0.09), 59.6°(0.19), 66.9°(0.29), 76.3°(0.08), 79.0°(0.16), 86.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179825 | 3.88 3.88 4.03
90 90 120
Ca -0.000 -0.000 -0.000
Fe 0.333 0.667 0.500
S 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CuSn4S8.
The XRD pattern shows main peaks at: 14.5°(0.71), 28.0°(1.0), 29.3°(0.16), 33.9°(0.8), 44.5°(0.05), 48.7°(0.8), 60.7°(0.2), 71.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133236 | 7.48 7.48 7.48
60 60 60
Cu 0.500 0.500 0.500
Sn 0.122 0.122 0.122
Sn 0.122 0.635 0.122
Sn 0.635 0.122 0.122
Sn 0.122 0.122 0.635
S 0.373 0.880 0.373
S 0.373 0.373 0.880
S 0.880 0.373 0.373
S 0.875 0.875 0.875
S 0.373 0.373 0.373
S 0.875 0.375 0.875
S 0.375 0.875 0.875
S 0.875 0.875 0.375 |
Below is a description of a material. | The chemical formula is: SrTaO3.
The XRD pattern shows main peaks at: 21.9°(0.22), 31.2°(1.0), 44.7°(0.29), 50.3°(0.09), 55.5°(0.4), 65.1°(0.17), 73.9°(0.18), 82.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114399 | 4.05 4.05 4.05
90 90 90
Sr 0.500 0.500 0.500
Ta 0.000 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TeOF.
The XRD pattern shows main peaks at: 10.4°(0.75), 21.0°(1.0), 23.5°(0.54), 29.8°(0.61), 31.7°(0.32), 36.8°(0.2), 38.3°(0.15), 42.7°(0.16), 44.1°(0.21), 48.1°(0.35), 49.3°(0.14), 53.0°(0.24), 54.2°(0.08), 58.7°(0.16), 62.0°(0.09), 63.1°(0.09), 66.2°(0.15), 71.3°(0.11), 75.3°(0.09), 85.9°(0... | JVASP-118331 | 4.23 4.23 8.47
90 90 90
Te 0.000 0.000 0.758
O 0.000 0.000 -0.004
F 0.000 0.000 0.195 |
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