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: MgTi4MnZnNiO12.
The XRD pattern shows main peaks at: 10.5°(0.06), 19.9°(0.06), 23.9°(0.32), 32.7°(1.0), 35.3°(0.68), 40.4°(0.27), 48.9°(0.4), 53.4°(0.47), 56.8°(0.1), 61.7°(0.34), 63.3°(0.25), 70.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ... | JVASP-176453 | 5.09 5.50 8.82
105 90 117
Mg 0.470 0.939 0.819
Ti 0.276 0.560 0.428
Ti 0.787 0.567 0.926
Ti 0.219 0.434 0.069
Ti 0.716 0.436 0.576
Mn 0.535 0.071 0.179
Zn 0.958 0.915 0.323
Ni 0.026 0.051 0.675
O 0.774 0.262 0.720
O 0.272 0.265 0.219
O 0.295 0.263 0.529
O 0.798 0.261 0.024
O 0.325 0.260 0.883
O 0.822 0.266 0.387
O 0.73... |
Below is a description of a material. | The chemical formula is: CaCoSi2.
The XRD pattern shows main peaks at: 13.3°(0.57), 26.8°(0.14), 31.6°(0.52), 39.5°(0.91), 40.8°(1.0), 43.1°(0.12), 49.5°(0.09), 50.5°(0.15), 59.0°(0.5), 63.3°(0.16), 68.5°(0.08), 73.4°(0.29), 74.2°(0.13), 78.1°(0.1), 81.3°(0.08), 88.4°(0.08).
Generate atomic structure description with l... | JVASP-186116 | 3.13 3.13 6.65
90 90 90
Ca 0.500 0.500 0.633
Co 0.000 0.000 0.967
Si 0.000 0.000 0.318
Si 0.500 0.500 0.091 |
Below is a description of a material. | The chemical formula is: NaTcAs.
The XRD pattern shows main peaks at: 24.6°(0.07), 28.5°(0.72), 40.7°(1.0), 50.4°(0.21), 58.9°(0.16), 66.7°(0.27), 74.1°(0.29), 88.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75579 | 4.43 4.43 4.43
60 60 60
Na 0.750 0.750 0.750
Tc 0.000 0.000 0.000
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TlBiPbS3.
The XRD pattern shows main peaks at: 25.1°(0.74), 26.2°(0.69), 29.6°(1.0), 30.0°(0.49), 41.0°(0.19), 42.6°(0.71), 43.7°(0.18), 49.3°(0.29), 50.4°(0.13), 51.0°(0.32), 51.6°(0.2), 53.9°(0.19), 61.4°(0.11), 62.3°(0.06), 65.5°(0.06), 67.7°(0.08), 69.9°(0.15), 70.5°(0.17), 71.6°(0.08).
Gen... | JVASP-99918 | 7.54 7.54 7.54
148 133 57
Tl 0.007 0.007 0.000
Bi 0.337 0.337 -0.000
Pb 0.668 0.668 -0.000
S 0.482 0.982 0.500
S 0.188 0.688 0.500
S 0.817 0.317 0.500 |
Below is a description of a material. | The chemical formula is: Ag.
The XRD pattern shows main peaks at: 37.8°(1.0), 43.9°(0.49), 63.8°(0.28), 76.6°(0.34), 80.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14606 | 2.92 2.92 2.92
60 60 60
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaNaMo.
The XRD pattern shows main peaks at: 19.8°(0.82), 32.6°(1.0), 38.4°(0.42), 46.8°(0.17), 51.3°(0.18), 58.2°(0.36), 62.1°(0.14), 68.3°(0.11), 71.9°(0.14), 77.8°(0.15), 81.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66678 | 5.49 5.49 5.49
60 60 60
Ba 0.750 0.750 0.750
Na 0.500 0.500 0.500
Mo 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YPa3.
The XRD pattern shows main peaks at: 18.8°(0.09), 26.7°(0.08), 32.8°(1.0), 38.1°(0.53), 55.0°(0.36), 65.5°(0.43), 68.8°(0.12), 81.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125744 | 4.72 4.72 4.72
90 90 90
Y 0.000 0.000 0.500
Pa 0.000 0.500 0.000
Pa 0.500 0.000 0.000
Pa 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ho2Mo2C3.
The XRD pattern shows main peaks at: 27.7°(0.17), 28.0°(0.14), 31.0°(0.34), 31.6°(0.37), 33.1°(0.46), 33.9°(0.24), 34.4°(1.0), 36.3°(0.99), 37.7°(0.12), 43.4°(0.29), 50.3°(0.2), 55.1°(0.19), 56.1°(0.18), 56.9°(0.12), 58.7°(0.16), 63.1°(0.14), 63.7°(0.14), 64.9°(0.1), 65.8°(0.13), 72.6... | JVASP-86486 | 3.33 5.70 6.07
111 105 90
Ho 0.390 0.176 0.780
Ho 0.610 0.824 0.220
Mo 0.156 0.327 0.313
Mo 0.844 0.673 0.687
C 0.751 0.265 0.502
C 0.249 0.735 0.498
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SnO2.
The XRD pattern shows main peaks at: 26.2°(1.0), 33.3°(0.84), 37.4°(0.24), 50.9°(0.64), 53.9°(0.16), 56.7°(0.08), 60.9°(0.15), 63.5°(0.17), 64.9°(0.22), 69.9°(0.08), 77.4°(0.15), 82.1°(0.1), 88.0°(0.13), 89.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-1228 | 3.25 4.81 4.81
90 90 90
Sn 0.500 0.500 0.500
Sn 0.000 0.000 0.000
O 0.500 0.194 0.806
O 0.500 0.806 0.194
O 0.000 0.306 0.306
O 0.000 0.694 0.694 |
Below is a description of a material. | The chemical formula is: RhXe.
The XRD pattern shows main peaks at: 29.2°(0.27), 34.9°(1.0), 37.9°(0.18), 48.6°(0.13), 51.8°(0.21), 64.0°(0.16), 66.0°(0.2), 66.5°(0.14), 86.8°(0.15), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128602 | 3.53 3.53 4.75
90 90 119
Rh 0.333 0.667 0.250
Xe 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: InAg2PS4.
The XRD pattern shows main peaks at: 17.2°(0.05), 26.7°(0.35), 29.1°(1.0), 31.9°(0.19), 35.9°(0.07), 38.1°(0.32), 42.1°(0.07), 48.6°(0.5), 52.9°(0.26), 55.0°(0.07), 60.2°(0.09), 62.1°(0.11), 63.4°(0.08), 73.5°(0.07), 76.4°(0.11), 79.8°(0.1), 88.7°(0.09).
Generate atomic structure desc... | JVASP-155406 | 6.22 6.22 6.22
115 115 98
In 0.500 0.500 0.000
Ag 0.750 0.250 0.500
Ag 0.250 0.750 0.500
P -0.000 -0.000 0.000
S 0.676 0.042 0.000
S 0.042 0.676 0.000
S 0.324 0.324 0.367
S 0.957 0.957 0.633 |
Below is a description of a material. | The chemical formula is: RbMoPClO5.
The XRD pattern shows main peaks at: 11.9°(0.16), 18.1°(0.35), 22.8°(0.35), 24.0°(0.31), 27.4°(1.0), 36.8°(0.37), 39.2°(0.26), 43.5°(0.07), 45.8°(0.22), 46.5°(0.2), 48.3°(0.1), 53.2°(0.12), 56.6°(0.16), 61.8°(0.06), 62.4°(0.08), 64.0°(0.15), 68.1°(0.16), 69.5°(0.13), 81.5°(0.06), 84.... | JVASP-113186 | 6.50 6.50 7.42
90 90 90
Rb 0.000 0.000 0.500
Rb 0.500 0.500 0.500
Mo 0.500 0.000 0.093
Mo 0.000 0.500 0.907
P 0.500 0.500 0.000
P 0.000 0.000 0.000
Cl 0.000 0.500 0.557
Cl 0.500 0.000 0.443
O 0.500 0.688 0.127
O 0.000 0.188 0.873
O 0.688 0.500 0.873
O 0.312 0.500 0.873
O 0.188 0.000 0.127
O 0.500 0.000 0.868
O 0.500 0.... |
Below is a description of a material. | The chemical formula is: CeSiOs2C.
The XRD pattern shows main peaks at: 15.8°(0.13), 27.0°(0.32), 29.6°(0.31), 33.0°(1.0), 34.3°(0.37), 34.8°(0.88), 35.3°(0.21), 41.2°(0.44), 41.8°(0.25), 45.2°(0.36), 45.9°(0.37), 55.5°(0.22), 58.5°(0.14), 61.4°(0.35), 62.5°(0.1), 63.4°(0.23), 64.0°(0.09), 70.6°(0.15), 74.7°(0.18), 86.... | JVASP-177421 | 3.95 5.95 7.14
90 90 109
Ce 0.448 0.896 0.250
Ce 0.552 0.104 0.750
Si 0.728 0.456 0.250
Si 0.272 0.544 0.750
Os 0.165 0.331 0.057
Os 0.835 0.669 0.943
Os 0.835 0.669 0.557
Os 0.165 0.331 0.443
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: Sc2SnAu.
The XRD pattern shows main peaks at: 22.1°(0.08), 25.6°(0.39), 36.5°(1.0), 45.1°(0.12), 52.6°(0.18), 59.4°(0.17), 65.7°(0.34), 77.6°(0.11), 89.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-182373 | 4.92 4.92 4.92
119 119 59
Sc 0.250 0.250 0.250
Sc 0.750 0.750 0.750
Sn 0.500 0.500 -0.000
Au 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: MnAl2Si.
The XRD pattern shows main peaks at: 22.2°(0.37), 25.7°(0.17), 28.1°(0.25), 42.7°(1.0), 45.3°(0.98), 51.0°(0.2), 64.1°(0.28), 66.0°(0.12), 81.9°(0.28), 83.7°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193764 | 4.00 4.00 8.01
90 90 119
Si 0.000 0.000 0.750
Si 1.000 1.000 0.250
Mn 0.667 0.333 0.750
Mn 0.333 0.667 0.250
Al 0.333 0.667 0.921
Al 0.667 0.333 0.079
Al 0.667 0.333 0.421
Al 0.333 0.667 0.579 |
Below is a description of a material. | The chemical formula is: BeFeCl4.
The XRD pattern shows main peaks at: 18.7°(0.26), 21.7°(0.17), 30.8°(0.22), 36.3°(1.0), 38.0°(0.45), 48.4°(0.05), 49.7°(0.08), 54.8°(0.08), 58.5°(0.28), 64.2°(0.21), 76.1°(0.1), 77.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65293 | 5.80 5.80 5.80
60 60 60
Be 0.000 0.000 0.000
Fe 0.250 0.250 0.250
Cl 0.125 0.625 0.625
Cl 0.625 0.625 0.625
Cl 0.625 0.125 0.625
Cl 0.625 0.625 0.125 |
Below is a description of a material. | The chemical formula is: Ce4Zn3Sb8.
The XRD pattern shows main peaks at: 26.8°(0.16), 29.7°(0.17), 33.6°(1.0), 40.4°(0.43), 49.2°(0.06), 58.5°(0.14), 69.2°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117387 | 4.46 4.46 19.89
90 90 90
Ce 0.500 0.000 0.121
Ce 0.500 0.000 0.632
Ce 0.000 0.500 0.368
Ce 0.000 0.500 0.879
Zn 0.000 0.000 0.500
Zn 0.500 0.500 0.000
Zn 0.500 0.500 0.500
Sb 0.500 0.000 0.413
Sb 0.500 0.000 0.922
Sb 0.000 0.500 0.078
Sb 0.000 0.500 0.587
Sb 0.000 0.000 0.246
Sb 0.000 0.000 0.754
Sb 0.500 0.500 0.246
S... |
Below is a description of a material. | The chemical formula is: KBaCr2.
The XRD pattern shows main peaks at: 15.0°(0.22), 21.2°(0.05), 26.3°(0.11), 30.3°(1.0), 33.9°(0.06), 40.4°(0.08), 43.2°(0.15), 43.7°(0.07), 53.7°(0.3), 63.1°(0.08), 71.3°(0.12), 72.0°(0.06), 87.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-65587 | 5.92 5.92 4.14
90 90 90
K 0.000 0.000 0.500
Ba 0.500 0.500 0.500
Cr 0.000 0.500 0.000
Cr 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaSN.
The XRD pattern shows main peaks at: 16.5°(0.71), 22.8°(0.16), 26.8°(0.91), 29.8°(0.97), 31.8°(0.56), 33.1°(0.57), 34.9°(0.16), 36.1°(0.21), 38.7°(1.0), 43.0°(0.58), 46.6°(0.48), 47.9°(0.31), 51.1°(0.13), 53.7°(0.21), 55.4°(0.25), 58.8°(0.18), 59.7°(0.24), 61.5°(0.22), 69.1°(0.2), 77.4°(0... | JVASP-141491 | 5.42 5.62 5.47
90 98 90
Ta 0.347 0.481 0.722
Ta 0.653 0.981 0.778
Ta 0.653 0.519 0.278
Ta 0.347 0.019 0.222
S 0.098 0.117 0.792
S 0.902 0.617 0.708
S 0.902 0.883 0.208
S 0.098 0.383 0.292
N 0.444 0.737 0.997
N 0.556 0.237 0.503
N 0.556 0.263 0.003
N 0.444 0.763 0.497 |
Below is a description of a material. | The chemical formula is: FeTc2Cl.
The XRD pattern shows main peaks at: 29.9°(0.18), 42.8°(1.0), 53.1°(0.05), 62.2°(0.16), 70.5°(0.07), 78.5°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51197 | 4.22 4.22 4.22
60 60 60
Fe 0.500 0.500 0.500
Tc 0.750 0.750 0.750
Tc 0.250 0.250 0.250
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Dy2Si5Ni3.
The XRD pattern shows main peaks at: 18.6°(0.16), 24.3°(0.5), 25.7°(0.07), 31.6°(0.25), 32.1°(0.21), 34.0°(0.06), 36.1°(1.0), 36.9°(0.55), 37.4°(0.52), 45.7°(0.57), 49.7°(0.06), 52.0°(0.07), 53.2°(0.26), 59.2°(0.24), 59.9°(0.21), 60.6°(0.1), 65.9°(0.1), 67.4°(0.11), 72.3°(0.11), 78.3... | JVASP-154871 | 7.87 7.87 7.87
137 105 89
Dy 0.368 0.631 0.737
Dy 0.632 0.369 0.263
Dy 0.894 0.131 0.763
Dy 0.106 0.869 0.237
Si 0.734 0.484 0.750
Si 0.266 0.016 0.750
Si 0.266 0.516 0.250
Si 0.734 0.984 0.250
Si 0.759 0.607 0.152
Si 0.241 0.393 0.848
Si 0.455 0.107 0.348
Si 0.000 0.750 0.750
Si 0.000 0.250 0.250
Si 0.545 0.893 0.652
... |
Below is a description of a material. | The chemical formula is: Nd2Ge5Ir3.
The XRD pattern shows main peaks at: 17.3°(0.07), 23.9°(0.31), 27.1°(0.1), 29.0°(0.15), 29.8°(0.12), 31.3°(0.25), 33.5°(1.0), 34.0°(0.62), 34.7°(0.52), 42.1°(0.95), 46.0°(0.21), 46.6°(0.16), 49.1°(0.2), 54.4°(0.24), 55.3°(0.2), 60.2°(0.2), 62.0°(0.2), 62.5°(0.09).
Generate atomic str... | JVASP-112495 | 8.47 8.47 8.47
137 105 90
Nd 0.862 0.633 0.229
Nd 0.138 0.367 0.771
Nd 0.404 0.133 0.271
Nd 0.596 0.867 0.729
Ge 0.260 0.600 0.660
Ge 0.740 0.400 0.340
Ge 0.940 0.100 0.840
Ge 0.060 0.900 0.160
Ge 0.225 0.475 0.250
Ge 0.775 0.525 0.750
Ge 0.225 0.975 0.750
Ge 0.500 0.250 0.750
Ge 0.500 0.750 0.250
Ge 0.775 0.025 0.250
... |
Below is a description of a material. | The chemical formula is: H5C8SNO.
The XRD pattern shows main peaks at: 11.8°(0.24), 16.3°(0.6), 18.7°(0.16), 21.6°(1.0), 23.5°(0.36), 24.7°(0.3), 25.3°(0.12), 26.9°(0.16), 27.5°(0.22), 30.4°(0.08), 31.0°(0.09), 31.8°(0.19), 32.4°(0.07), 33.0°(0.08), 33.6°(0.12), 34.5°(0.11), 35.0°(0.1), 36.8°(0.08), 37.4°(0.12), 42.7°(... | JVASP-112073 | 4.27 5.69 7.56
81 87 74
H 0.728 0.060 0.578
H 0.202 0.426 0.954
H 0.192 0.920 0.311
H 0.242 0.806 0.643
H 0.637 0.165 0.247
C 0.327 0.667 0.555
C 0.299 0.731 0.371
C 0.500 0.428 0.628
C 0.422 0.552 0.259
C 0.630 0.395 0.811
C 0.486 0.619 0.067
C 0.604 0.246 0.518
C 0.553 0.305 0.335
S 0.667 0.841 0.001
N 0.419 0.477 0.... |
Below is a description of a material. | The chemical formula is: Ce3Kr.
The XRD pattern shows main peaks at: 32.5°(1.0), 37.7°(0.49), 54.3°(0.37), 64.7°(0.44), 68.0°(0.12), 80.4°(0.06), 89.4°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129088 | 4.78 4.78 4.78
90 90 90
Ce 0.000 0.500 0.500
Ce 0.500 0.000 0.500
Ce 0.500 0.500 0.000
Kr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Pr2HoLu.
The XRD pattern shows main peaks at: 31.5°(1.0), 45.2°(0.18), 56.1°(0.39), 65.8°(0.12), 74.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157239 | 5.68 5.68 5.68
60 60 60
Pr 0.000 0.000 0.000
Pr 0.500 0.500 0.500
Ho 0.250 0.250 0.250
Lu 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: HoNi2Sb2.
The XRD pattern shows main peaks at: 26.8°(0.08), 28.6°(0.14), 30.0°(0.12), 33.9°(1.0), 40.9°(0.56), 46.6°(0.14), 49.6°(0.06), 50.2°(0.15), 54.0°(0.24), 59.3°(0.18), 66.7°(0.13), 70.0°(0.23), 78.6°(0.05), 84.4°(0.07), 88.7°(0.06).
Generate atomic structure description with lattice len... | JVASP-150680 | 4.41 4.41 9.98
90 90 90
Ho 0.250 0.250 0.770
Ho 0.750 0.750 0.230
Ni 0.750 0.250 0.000
Ni 0.250 0.750 0.000
Ni 0.250 0.250 0.372
Ni 0.750 0.750 0.628
Sb 0.750 0.250 0.500
Sb 0.250 0.750 0.500
Sb 0.250 0.250 0.127
Sb 0.750 0.750 0.873 |
Below is a description of a material. | The chemical formula is: TaFeO4.
The XRD pattern shows main peaks at: 20.4°(0.46), 27.1°(1.0), 34.2°(0.28), 36.4°(0.8), 38.8°(0.23), 44.2°(0.07), 48.9°(0.06), 54.2°(0.67), 56.0°(0.18), 63.3°(0.17), 63.9°(0.06), 68.6°(0.19), 70.7°(0.14), 77.3°(0.05), 81.7°(0.14).
Generate atomic structure description with lattice length... | JVASP-47467 | 5.48 5.48 5.48
73 106 64
Ta 0.266 0.234 0.500
Ta 0.016 0.984 0.000
Fe 0.749 0.751 0.500
Fe 0.499 0.501 0.000
O 0.547 0.257 0.804
O 0.040 0.750 0.790
O 0.500 0.790 0.710
O -0.007 0.311 0.696
O -0.007 0.703 0.304
O 0.500 0.210 0.290
O 0.939 0.257 0.196
O 0.460 0.750 0.210 |
Below is a description of a material. | The chemical formula is: Ca2Fe2O5.
The XRD pattern shows main peaks at: 23.6°(0.07), 24.3°(0.19), 34.1°(1.0), 35.4°(0.33), 39.6°(0.12), 43.3°(0.1), 48.3°(0.27), 49.7°(0.3), 58.3°(0.07), 60.2°(0.1), 60.6°(0.11), 61.3°(0.11), 71.8°(0.21), 80.8°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-9628 | 5.31 3.77 10.14
90 89 90
Ca 0.806 0.500 0.866
Ca 0.194 0.500 0.134
Ca 0.306 0.500 0.634
Ca 0.694 0.500 0.366
Fe 0.782 0.000 0.618
Fe 0.218 0.000 0.382
Fe 0.718 0.000 0.118
Fe 0.282 0.000 0.882
O 0.792 0.500 0.605
O 0.077 0.000 0.715
O 0.292 0.500 0.895
O 0.708 0.500 0.105
O 0.500 0.000 0.500
O 0.423 0.000 0.215
O 0.923... |
Below is a description of a material. | The chemical formula is: CaCr4O8.
The XRD pattern shows main peaks at: 16.0°(1.0), 18.5°(0.09), 20.7°(0.06), 32.3°(0.09), 36.3°(0.17), 37.5°(0.1), 42.2°(0.53), 53.2°(0.14), 57.6°(0.14), 64.5°(0.14), 67.6°(0.07), 73.1°(0.05), 80.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-10755 | 6.47 6.47 6.47
53 53 53
Ca 0.500 0.500 0.500
Cr 0.500 1.000 0.500
Cr 1.000 0.500 0.500
Cr 0.500 0.500 0.000
Cr 0.000 0.000 0.000
O 0.768 0.277 0.768
O 0.232 0.232 0.723
O 0.232 0.723 0.232
O 0.723 0.232 0.232
O 0.275 0.275 0.275
O 0.725 0.725 0.725
O 0.277 0.768 0.768
O 0.768 0.768 0.277 |
Below is a description of a material. | The chemical formula is: Be2CdSe.
The XRD pattern shows main peaks at: 14.3°(0.06), 28.0°(1.0), 28.8°(0.53), 31.6°(0.08), 40.1°(0.52), 40.6°(0.95), 50.1°(0.45), 58.0°(0.16), 59.7°(0.06), 65.6°(0.19), 66.0°(0.19), 67.2°(0.19), 73.2°(0.33), 74.3°(0.15), 86.5°(0.06), 88.0°(0.09).
Generate atomic structure description with... | JVASP-71280 | 3.18 3.18 6.20
90 90 90
Be 0.000 0.000 0.689
Be 0.000 0.000 0.311
Cd 0.500 0.500 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ZrAlPd.
The XRD pattern shows main peaks at: 10.5°(0.59), 19.4°(0.13), 21.1°(0.1), 28.6°(0.27), 33.3°(0.17), 33.7°(0.1), 37.4°(0.88), 38.8°(0.23), 39.3°(0.14), 40.2°(1.0), 40.8°(0.39), 42.9°(0.19), 44.6°(0.1), 62.2°(0.15), 62.9°(0.16), 64.1°(0.2), 68.8°(0.29), 69.9°(0.1), 70.9°(0.2), 86.6°(0.1)... | JVASP-116993 | 5.32 5.32 8.43
90 90 119
Zr 0.668 0.332 0.301
Zr 0.336 0.664 0.181
Zr 0.336 0.664 0.819
Zr 0.668 0.332 0.699
Al 0.004 0.996 0.246
Al 0.004 0.996 0.754
Al 0.649 0.832 0.500
Al 0.168 0.351 0.500
Pd 0.165 0.835 0.500
Pd 0.338 0.168 0.000
Pd 0.832 0.662 0.000
Pd 0.833 0.167 0.000 |
Below is a description of a material. | The chemical formula is: DyZnNi.
The XRD pattern shows main peaks at: 23.8°(0.07), 25.5°(0.17), 29.5°(0.16), 35.2°(1.0), 38.3°(0.78), 39.4°(0.4), 44.9°(0.22), 46.5°(0.11), 48.8°(0.21), 54.6°(0.17), 60.4°(0.28), 64.4°(0.2), 68.5°(0.12), 72.6°(0.21), 76.3°(0.13), 82.3°(0.09), 84.1°(0.11).
Generate atomic structure descri... | JVASP-150443 | 6.99 6.99 3.73
90 90 120
Dy 0.591 -0.000 0.500
Dy -0.000 0.591 0.500
Dy 0.409 0.409 0.500
Zn 0.245 0.000 0.000
Zn 0.000 0.245 0.000
Zn 0.755 0.755 0.000
Ni 0.333 0.667 0.000
Ni 0.667 0.333 0.000
Ni 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Na2AgAs.
The XRD pattern shows main peaks at: 15.7°(0.9), 20.2°(1.0), 22.3°(0.4), 32.9°(0.34), 35.5°(0.88), 36.7°(0.4), 38.0°(0.49), 40.2°(0.47), 41.1°(0.2), 45.4°(0.52), 46.3°(0.18), 48.4°(0.11), 54.0°(0.17), 58.9°(0.25), 63.6°(0.22), 65.3°(0.12), 73.3°(0.14), 77.9°(0.12), 79.0°(0.11), 80.5°(0... | JVASP-2814 | 5.65 5.73 5.73
100 90 90
Na 0.250 0.674 0.031
Na 0.750 0.326 0.969
Na 0.250 0.031 0.674
Na 0.750 0.969 0.326
Ag 0.500 0.500 0.500
Ag 0.000 0.500 0.500
As 0.750 0.791 0.791
As 0.250 0.209 0.209 |
Below is a description of a material. | The chemical formula is: Li3MnV3O8.
The XRD pattern shows main peaks at: 14.1°(0.88), 15.5°(0.75), 17.7°(0.19), 23.6°(1.0), 28.4°(0.75), 30.4°(0.35), 32.5°(0.56), 35.4°(0.16), 38.2°(0.19), 43.2°(0.54), 45.4°(1.0), 54.4°(0.23), 58.8°(0.13), 60.9°(0.16), 61.6°(0.15), 64.1°(0.14), 64.5°(0.28), 65.1°(0.12), 66.2°(0.34), 82... | JVASP-40688 | 4.00 6.30 6.56
105 90 108
Li 0.937 0.874 0.638
Li 0.831 0.662 0.995
Li 0.062 0.123 0.364
Mn 0.282 0.564 0.696
V 0.705 0.410 0.288
V 0.390 0.780 0.298
V 0.607 0.214 0.712
O 0.357 0.715 0.015
O 0.880 0.760 0.311
O 0.438 0.877 0.634
O 0.772 0.545 0.669
O 0.227 0.454 0.333
O 0.560 0.120 0.366
O 0.655 0.309 -0.000
O 0.109 0... |
Below is a description of a material. | The chemical formula is: Ge2Br.
The XRD pattern shows main peaks at: 29.1°(0.52), 34.6°(1.0), 45.9°(0.85), 60.4°(0.07), 62.1°(0.16), 70.0°(0.25), 71.5°(0.24), 73.0°(0.1), 80.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134263 | 5.18 5.18 3.07
90 90 120
Ge 0.333 0.667 0.000
Ge 0.667 0.333 0.000
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Si3Ru.
The XRD pattern shows main peaks at: 25.4°(0.39), 29.4°(0.2), 42.0°(1.0), 49.7°(0.19), 52.1°(0.06), 60.9°(0.16), 67.1°(0.08), 69.1°(0.07), 76.8°(0.33), 82.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37224 | 4.30 4.30 4.30
60 60 60
Si 0.000 0.000 0.000
Si 0.500 0.500 0.500
Si 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Nd3Sm.
The XRD pattern shows main peaks at: 28.2°(0.25), 30.2°(0.28), 32.1°(1.0), 41.8°(0.17), 49.9°(0.21), 54.8°(0.23), 59.4°(0.24), 60.5°(0.17), 77.3°(0.08), 84.2°(0.09), 88.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99825 | 7.31 7.31 5.92
90 90 120
Nd 0.167 0.334 0.250
Nd 0.666 0.833 0.250
Nd 0.167 0.833 0.250
Nd 0.833 0.666 0.750
Nd 0.334 0.167 0.750
Nd 0.833 0.167 0.750
Sm 0.333 0.667 0.750
Sm 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: ScAl3.
The XRD pattern shows main peaks at: 24.3°(0.06), 37.5°(1.0), 40.8°(0.18), 45.0°(0.29), 62.3°(0.22), 65.5°(0.09), 72.1°(0.12), 78.0°(0.22), 80.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37099 | 4.03 4.03 5.27
112 112 90
Sc 0.000 0.000 0.000
Al 0.250 0.750 0.500
Al 0.750 0.250 0.500
Al 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ho3Lu.
The XRD pattern shows main peaks at: 29.2°(0.23), 32.5°(0.24), 33.5°(1.0), 44.2°(0.15), 51.7°(0.2), 58.6°(0.21), 62.4°(0.22), 63.0°(0.16), 81.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39314 | 7.07 7.07 5.51
90 90 120
Ho 0.167 0.833 0.750
Ho 0.833 0.666 0.250
Ho 0.334 0.167 0.250
Ho 0.833 0.167 0.250
Ho 0.167 0.334 0.750
Ho 0.666 0.833 0.750
Lu 0.667 0.333 0.750
Lu 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: MoWSe2S2.
The XRD pattern shows main peaks at: 3.4°(1.0), 10.3°(0.1), 13.8°(0.83), 31.7°(0.32), 32.5°(0.1), 34.7°(0.14), 36.3°(0.05), 56.5°(0.23), 58.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28580 | 3.26 3.26 25.72
90 90 119
Mo 0.333 0.666 0.006
Mo 0.667 0.333 0.255
W 0.333 0.667 0.496
W 0.667 0.334 0.746
Se 0.334 0.667 0.813
Se 0.666 0.333 0.940
Se 0.666 0.333 0.072
Se 0.334 0.667 0.680
S 0.333 0.667 0.315
S 0.667 0.333 0.436
S 0.667 0.333 0.556
S 0.333 0.666 0.195 |
Below is a description of a material. | The chemical formula is: CdAg.
The XRD pattern shows main peaks at: 33.8°(0.24), 37.7°(0.23), 38.8°(1.0), 51.5°(0.14), 60.4°(0.15), 68.9°(0.18), 73.4°(0.16), 74.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-163963 | 3.07 3.06 4.77
90 90 60
Cd 0.667 0.666 0.250
Ag 0.333 0.334 0.750 |
Below is a description of a material. | The chemical formula is: SnS.
The XRD pattern shows main peaks at: 3.9°(1.0), 7.8°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34317 | 4.14 4.14 22.55
90 90 90
Sn 0.753 0.747 0.435
Sn 0.253 0.247 0.565
S 0.213 0.287 0.451
S 0.713 0.787 0.549 |
Below is a description of a material. | The chemical formula is: CaB2C2.
The XRD pattern shows main peaks at: 23.5°(0.36), 33.5°(0.15), 33.9°(1.0), 41.7°(0.53), 48.0°(0.11), 49.4°(0.14), 54.2°(0.26), 75.5°(0.11), 76.4°(0.17), 80.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10666 | 5.29 5.29 5.29
91 119 119
Ca 0.000 0.750 0.750
Ca 0.000 0.250 0.250
B 0.222 0.361 0.861
B 0.500 0.861 0.639
B 0.500 0.139 0.361
B 0.778 0.639 0.139
C 0.500 0.659 0.841
C 0.819 0.159 0.659
C 0.500 0.341 0.159
C 0.181 0.841 0.341 |
Below is a description of a material. | The chemical formula is: BeNi4Pd.
The XRD pattern shows main peaks at: 23.5°(0.32), 27.2°(0.23), 38.8°(0.23), 45.8°(1.0), 48.0°(0.49), 56.0°(0.06), 61.6°(0.06), 63.4°(0.07), 70.2°(0.07), 75.2°(0.31), 83.2°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-71191 | 4.64 4.64 4.64
60 60 60
Be 0.000 0.000 0.000
Ni 0.124 0.625 0.625
Ni 0.625 0.625 0.625
Ni 0.625 0.124 0.625
Ni 0.625 0.625 0.124
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TaGaH.
The XRD pattern shows main peaks at: 21.1°(0.16), 32.2°(0.4), 38.9°(1.0), 43.1°(0.16), 54.8°(0.19), 57.5°(0.2), 61.9°(0.06), 71.6°(0.16), 74.4°(0.19), 76.1°(0.14), 83.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192540 | 4.20 3.21 3.21
119 90 90
H 0.121 0.000 0.000
Ga 0.685 0.333 0.667
Ta 0.194 0.667 0.333 |
Below is a description of a material. | The chemical formula is: CaSnO2.
The XRD pattern shows main peaks at: 13.3°(0.93), 17.4°(0.18), 20.1°(0.44), 22.0°(0.49), 26.7°(0.31), 28.1°(1.0), 29.7°(0.39), 30.5°(0.63), 31.4°(0.43), 33.0°(0.52), 33.3°(0.48), 35.1°(0.11), 39.1°(0.12), 40.3°(0.17), 42.3°(0.16), 49.3°(0.18), 50.3°(0.24), 50.8°(0.16), 53.1°(0.15), 55.8... | JVASP-9248 | 3.50 8.88 10.54
88 75 82
Ca 0.147 0.146 0.065
Ca 0.849 0.883 0.914
Ca 0.025 0.207 0.728
Ca -0.028 0.822 0.251
Sn 0.648 0.486 0.152
Sn 0.123 0.194 0.387
Sn 0.874 0.835 0.593
Sn 0.349 0.543 0.828
O 0.849 0.678 0.748
O 0.511 0.666 0.272
O 0.486 0.363 0.707
O 0.148 0.351 0.232
O 0.244 0.887 0.048
O 0.732 0.085 0.293
O 0.75... |
Below is a description of a material. | The chemical formula is: LiZrO.
The XRD pattern shows main peaks at: 13.4°(1.0), 18.6°(0.3), 19.0°(0.32), 23.0°(0.55), 26.7°(0.26), 30.3°(0.17), 33.0°(0.2), 35.8°(0.23), 40.3°(0.11), 41.0°(0.07), 42.6°(0.07), 43.3°(0.12), 45.4°(0.11), 47.0°(0.06), 47.5°(0.14), 49.1°(0.09), 49.8°(0.06), 53.6°(0.1), 58.8°(0.08), 61.0°(0.... | JVASP-118611 | 6.60 6.60 4.76
90 90 90
Li 0.307 0.001 0.000
Zr -0.003 -0.053 0.000
O 0.001 0.272 0.000 |
Below is a description of a material. | The chemical formula is: MnReO4.
The XRD pattern shows main peaks at: 15.7°(0.21), 19.2°(0.62), 23.6°(0.62), 24.9°(0.66), 30.2°(1.0), 31.0°(0.94), 35.4°(0.35), 36.5°(0.46), 39.0°(0.19), 40.0°(0.19), 41.8°(0.26), 52.6°(0.41), 54.0°(0.25), 54.6°(0.16), 54.9°(0.26), 59.9°(0.16), 61.2°(0.13), 64.3°(0.17), 64.6°(0.16), 65.4... | JVASP-52119 | 4.62 5.63 5.07
90 91 90
Mn 0.500 0.662 0.750
Mn 0.500 0.338 0.250
Re 0.000 0.168 0.750
Re -0.000 0.832 0.250
O 0.266 0.379 0.902
O 0.734 0.379 0.598
O 0.734 0.621 0.098
O 0.266 0.621 0.402
O 0.221 0.891 0.933
O 0.779 0.891 0.567
O 0.221 0.109 0.433
O 0.779 0.109 0.067 |
Below is a description of a material. | The chemical formula is: KNaHg.
The XRD pattern shows main peaks at: 19.6°(1.0), 22.7°(0.21), 32.3°(0.72), 38.0°(0.57), 39.8°(0.08), 46.3°(0.14), 50.7°(0.26), 52.1°(0.12), 57.5°(0.29), 61.4°(0.19), 67.5°(0.09), 71.0°(0.17), 72.2°(0.06), 76.8°(0.13), 80.2°(0.07), 89.1°(0.11).
Generate atomic structure description with l... | JVASP-160888 | 5.55 5.55 5.55
60 60 60
K 0.250 0.250 0.250
Na 0.750 0.750 0.750
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2TaCuSe4.
The XRD pattern shows main peaks at: 15.1°(1.0), 20.1°(0.31), 25.4°(0.25), 26.0°(0.32), 27.6°(0.21), 30.5°(0.12), 31.5°(0.54), 33.9°(0.13), 37.2°(0.15), 38.6°(0.39), 40.4°(0.27), 42.0°(0.39), 46.5°(0.17), 49.6°(0.11), 51.7°(0.17), 54.6°(0.06), 56.3°(0.11), 64.7°(0.06).
Generate atomi... | JVASP-10471 | 5.76 7.32 12.27
84 76 66
K 0.805 0.750 0.390
K 0.445 0.750 0.110
K 0.195 0.250 0.610
K 0.555 0.250 0.890
Ta 0.625 0.750 0.750
Ta 0.375 0.250 0.250
Cu 0.875 0.250 0.250
Cu 0.125 0.750 0.750
Se 0.453 0.460 0.366
Se 0.220 0.960 0.866
Se 0.913 0.540 0.866
Se 0.820 0.960 0.634
Se 0.087 0.460 0.134
Se 0.180 0.040 0.366
Se 0.... |
Below is a description of a material. | The chemical formula is: NdSiOs2C.
The XRD pattern shows main peaks at: 15.9°(0.09), 26.8°(0.29), 29.5°(0.3), 33.0°(0.86), 34.5°(1.0), 35.3°(0.17), 40.9°(0.49), 41.6°(0.19), 44.8°(0.31), 45.6°(0.32), 55.6°(0.14), 58.4°(0.14), 61.3°(0.29), 62.9°(0.24), 64.2°(0.09), 70.0°(0.11), 74.0°(0.09), 74.6°(0.11), 76.2°(0.09), 86.... | JVASP-110897 | 5.93 5.93 7.20
90 90 140
Nd 0.549 0.451 0.250
Nd 0.451 0.549 0.750
Si 0.270 0.730 0.250
Si 0.730 0.270 0.750
Os 0.834 0.166 0.059
Os 0.166 0.834 0.941
Os 0.166 0.834 0.559
Os 0.834 0.166 0.441
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: LaBeTl.
The XRD pattern shows main peaks at: 23.0°(0.07), 26.7°(1.0), 38.1°(0.84), 47.1°(0.3), 54.9°(0.16), 62.1°(0.39), 68.8°(0.31), 81.4°(0.11), 87.5°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179180 | 4.73 4.73 4.73
60 60 60
La 0.750 0.750 0.750
Be 0.000 -0.000 0.000
Tl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MnBe2Tl.
The XRD pattern shows main peaks at: 14.6°(0.68), 29.8°(1.0), 33.4°(0.51), 42.5°(0.95), 45.3°(0.2), 52.7°(0.39), 54.9°(0.11), 61.3°(0.07), 61.9°(0.15), 63.7°(0.1), 69.7°(0.18), 70.1°(0.27), 72.2°(0.13), 77.6°(0.12), 78.0°(0.27), 79.7°(0.05), 87.4°(0.06).
Generate atomic structure descr... | JVASP-69787 | 3.00 3.00 6.05
90 90 90
Mn 0.500 0.500 0.000
Be 0.000 0.000 0.834
Be 0.000 0.000 0.166
Tl 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TlCrTe2.
The XRD pattern shows main peaks at: 25.2°(0.11), 27.6°(0.87), 33.9°(1.0), 44.3°(0.4), 52.8°(0.22), 56.9°(0.41), 64.1°(0.09), 71.5°(0.13), 74.9°(0.17), 81.6°(0.07), 87.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-599 | 4.09 4.09 7.96
90 90 120
Tl 0.000 0.000 0.000
Cr 0.000 0.000 0.500
Te 0.667 0.333 0.317
Te 0.333 0.667 0.683 |
Below is a description of a material. | The chemical formula is: Sr2LiIr.
The XRD pattern shows main peaks at: 10.0°(0.36), 24.8°(1.0), 34.6°(0.35), 35.3°(0.22), 36.1°(0.08), 49.7°(0.13), 56.3°(0.21), 83.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81014 | 17.61 9.18 9.18
23 16 16
Sr 0.654 -0.000 0.000
Sr 0.346 0.000 -0.000
Li 0.000 0.000 0.000
Ir 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: CaCu2Sn2.
The XRD pattern shows main peaks at: 16.9°(0.68), 19.3°(0.17), 21.3°(0.14), 22.6°(0.47), 28.1°(0.45), 31.7°(0.67), 33.2°(1.0), 33.6°(0.75), 37.5°(0.21), 39.3°(0.16), 42.7°(0.68), 43.2°(0.76), 45.1°(0.41), 46.7°(0.28), 48.3°(0.2), 55.4°(0.35), 62.8°(0.36), 63.7°(0.2), 78.5°(0.13), 84.9... | JVASP-156606 | 4.24 4.84 5.92
107 110 90
Ca 0.000 0.000 0.000
Cu 0.739 0.135 0.478
Cu 0.261 0.865 0.522
Sn 0.641 0.563 0.282
Sn 0.359 0.437 0.718 |
Below is a description of a material. | The chemical formula is: ScBe2Si.
The XRD pattern shows main peaks at: 14.5°(0.63), 29.3°(0.1), 30.4°(0.06), 33.8°(1.0), 42.7°(0.96), 43.5°(0.58), 44.6°(0.2), 46.1°(0.14), 53.3°(0.06), 63.2°(0.17), 64.1°(0.25), 69.5°(0.09), 73.7°(0.19), 77.7°(0.08), 79.4°(0.27), 80.7°(0.12), 86.4°(0.11).
Generate atomic structure descr... | JVASP-70193 | 2.94 2.94 6.09
90 90 90
Sc 0.000 0.000 0.491
Be 0.000 0.000 0.027
Be 0.500 0.500 0.180
Si 0.500 0.500 0.803 |
Below is a description of a material. | The chemical formula is: LiCrTeO.
The XRD pattern shows main peaks at: 13.8°(0.48), 20.3°(0.94), 24.9°(0.09), 27.8°(0.15), 28.6°(0.12), 29.9°(0.14), 32.3°(1.0), 37.6°(0.48), 39.3°(0.46), 41.3°(0.53), 45.0°(0.14), 47.8°(0.1), 51.0°(0.14), 52.1°(0.23), 54.7°(0.2), 55.5°(0.13), 67.7°(0.21), 69.7°(0.09), 71.8°(0.16), 75.0°... | JVASP-159893 | 3.58 6.42 5.97
90 90 90
Li 0.000 0.307 0.185
Li 0.000 0.693 0.685
Cr 0.500 0.000 0.435
Cr 0.500 0.000 0.935
Te 0.000 0.757 0.185
Te 0.000 0.243 0.685
O 0.500 0.192 0.185
O 0.500 0.808 0.685 |
Below is a description of a material. | The chemical formula is: AuS.
The XRD pattern shows main peaks at: 19.6°(1.0), 28.9°(0.79), 31.2°(0.64), 34.9°(0.29), 35.4°(0.27), 36.3°(0.49), 37.1°(0.51), 39.7°(0.4), 41.7°(0.19), 49.0°(0.12), 49.5°(0.17), 50.2°(0.16), 51.3°(0.2), 53.1°(0.12), 53.4°(0.12), 54.7°(0.15), 55.1°(0.15), 63.4°(0.15), 67.1°(0.11), 68.7°(0.1... | JVASP-118951 | 3.73 4.96 6.70
137 87 94
Au 0.221 0.852 0.865
Au 0.782 0.342 0.867
S 0.584 0.810 0.365
S 0.419 0.383 0.366 |
Below is a description of a material. | The chemical formula is: UCuSi.
The XRD pattern shows main peaks at: 23.3°(0.08), 25.1°(0.44), 34.5°(1.0), 44.3°(0.33), 47.6°(0.08), 50.6°(0.08), 51.6°(0.07), 54.5°(0.11), 57.3°(0.24), 67.0°(0.2), 70.3°(0.06), 72.8°(0.05), 75.1°(0.2), 81.5°(0.06), 89.3°(0.07).
Generate atomic structure description with lattice lengths,... | JVASP-101065 | 4.09 4.09 7.65
90 90 120
U 0.000 0.000 0.000
U 0.000 0.000 0.500
Cu 0.333 0.667 0.250
Cu 0.667 0.333 0.750
Si 0.333 0.667 0.750
Si 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: U3O8.
The XRD pattern shows main peaks at: 21.4°(0.55), 26.1°(1.0), 34.0°(0.71), 43.5°(0.12), 46.0°(0.24), 51.4°(0.45), 53.7°(0.14), 58.4°(0.17), 65.2°(0.19), 71.5°(0.12), 73.4°(0.09), 77.4°(0.14), 85.6°(0.07), 89.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-151419 | 6.83 6.83 4.16
90 90 120
U 0.971 0.971 0.000
U 0.675 0.323 0.000
U 0.323 0.675 0.000
O 0.964 0.964 0.500
O 0.683 0.324 0.500
O 0.324 0.683 0.500
O 0.577 0.577 0.000
O 0.070 0.323 0.000
O 0.323 0.070 0.000
O 0.990 0.657 0.000
O 0.657 0.990 0.000 |
Below is a description of a material. | The chemical formula is: K3Mg.
The XRD pattern shows main peaks at: 17.9°(0.06), 24.2°(0.24), 26.5°(0.25), 27.6°(1.0), 36.2°(0.16), 42.5°(0.18), 47.5°(0.2), 50.8°(0.2), 51.5°(0.14), 65.7°(0.06), 71.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38434 | 8.50 8.50 6.72
90 90 119
K 0.650 0.825 0.750
K 0.175 0.825 0.750
K 0.175 0.350 0.750
K 0.825 0.650 0.250
K 0.825 0.175 0.250
K 0.350 0.175 0.250
Mg 0.667 0.333 0.750
Mg 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: HgBRh2.
The XRD pattern shows main peaks at: 13.3°(0.16), 26.7°(0.08), 33.0°(0.4), 33.9°(0.37), 37.4°(1.0), 39.9°(0.8), 40.5°(0.38), 45.8°(0.15), 49.3°(0.14), 56.9°(0.08), 58.3°(0.38), 70.0°(0.17), 71.4°(0.15), 73.0°(0.15), 73.4°(0.38), 74.8°(0.12).
Generate atomic structure description with la... | JVASP-189931 | 3.16 3.16 6.93
76 76 60
Hg 0.500 0.500 0.500
B 0.667 0.667 0.999
Rh 0.054 0.054 0.837
Rh 0.279 0.279 0.164 |
Below is a description of a material. | The chemical formula is: Be2ReP.
The XRD pattern shows main peaks at: 18.5°(1.0), 29.3°(0.47), 34.9°(0.81), 37.5°(0.12), 41.9°(0.39), 46.1°(0.38), 48.3°(0.56), 57.5°(0.16), 60.7°(0.14), 64.0°(0.14), 66.0°(0.13), 68.8°(0.09), 71.9°(0.21), 73.8°(0.12), 81.1°(0.25), 87.5°(0.05), 88.7°(0.06).
Generate atomic structure desc... | JVASP-73720 | 3.05 3.05 4.79
90 90 90
Be 0.000 0.000 0.031
Be 0.500 0.500 0.237
Re 0.500 0.500 0.741
P 0.000 0.000 0.491 |
Below is a description of a material. | The chemical formula is: SrTeO.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.68), 19.8°(0.2), 23.3°(0.6), 27.3°(0.19), 28.1°(0.25), 31.5°(0.39), 33.9°(0.28), 36.9°(0.45), 37.8°(0.11), 40.5°(0.14), 44.6°(0.12), 45.2°(0.16), 47.0°(0.09), 47.7°(0.1), 49.2°(0.25), 50.0°(0.21), 55.6°(0.1), 60.3°(0.16), 63.5°(0.0... | JVASP-113731 | 6.35 6.35 4.76
90 90 90
Sr 0.070 0.371 0.000
Te -0.069 -0.031 0.000
O 0.298 0.011 0.000 |
Below is a description of a material. | The chemical formula is: Ca2Sn3O8.
The XRD pattern shows main peaks at: 16.1°(0.21), 16.6°(1.0), 17.6°(0.05), 19.5°(0.17), 26.1°(0.31), 28.7°(0.36), 32.6°(0.14), 33.1°(0.34), 33.5°(0.32), 34.2°(0.5), 35.6°(0.23), 40.1°(0.1), 42.8°(0.42), 44.9°(0.19), 51.3°(0.14), 52.5°(0.25), 56.2°(0.15), 57.4°(0.11), 59.0°(0.2).
Gener... | JVASP-11527 | 5.39 6.42 6.55
119 108 90
Ca 0.655 0.720 0.439
Ca 0.345 0.280 0.561
Sn 0.500 1.000 0.000
Sn 1.000 0.738 -0.000
Sn 1.000 0.262 0.000
O 0.058 0.391 0.781
O 0.942 0.609 0.219
O 0.085 0.897 0.795
O 0.915 0.103 0.205
O 0.399 0.331 0.220
O 0.399 0.889 0.220
O 0.601 0.111 0.780
O 0.601 0.669 0.780 |
Below is a description of a material. | The chemical formula is: CrAuO3.
The XRD pattern shows main peaks at: 23.7°(0.35), 33.8°(1.0), 41.7°(0.26), 48.5°(0.3), 54.7°(0.17), 60.4°(0.4), 71.0°(0.18), 76.1°(0.09), 81.0°(0.18), 85.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186922 | 3.75 3.75 3.75
90 90 90
Cr 0.500 0.500 0.500
Au 0.000 0.000 0.000
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: Ge3Au.
The XRD pattern shows main peaks at: 19.3°(0.08), 23.7°(0.21), 30.7°(0.06), 36.5°(1.0), 39.1°(0.19), 44.0°(0.27), 60.3°(0.21), 64.0°(0.08), 69.2°(0.13), 75.9°(0.2), 77.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105771 | 5.45 5.45 5.45
135 135 64
Ge 0.750 0.250 0.500
Ge 0.250 0.750 0.500
Ge 0.500 0.500 -0.000
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: V2FeO4.
The XRD pattern shows main peaks at: 30.8°(0.35), 36.3°(1.0), 44.1°(0.18), 58.4°(0.33), 64.1°(0.41).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140531 | 5.81 5.81 5.81
120 90 119
V 0.500 0.000 0.500
V -0.000 0.500 -0.000
V 0.000 0.500 0.500
V -0.000 0.000 0.500
Fe 0.375 0.250 0.125
Fe 0.625 0.750 0.875
O 0.233 0.489 0.744
O 0.244 0.511 0.256
O 0.244 0.989 0.733
O 0.244 0.989 0.256
O 0.756 0.011 0.267
O 0.756 0.011 0.744
O 0.767 0.511 0.256
O 0.756 0.489 0.744 |
Below is a description of a material. | The chemical formula is: LiPr3.
The XRD pattern shows main peaks at: 17.6°(0.29), 25.0°(0.25), 30.8°(1.0), 35.7°(0.51), 40.1°(0.15), 44.1°(0.11), 51.4°(0.35), 54.7°(0.07), 61.1°(0.43), 64.1°(0.12), 70.0°(0.05), 75.6°(0.06), 83.8°(0.17), 86.5°(0.16).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-102523 | 5.03 5.03 5.03
90 90 90
Li 0.000 0.000 0.000
Pr 0.000 0.500 0.500
Pr 0.500 0.500 0.000
Pr 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: UF3.
The XRD pattern shows main peaks at: 26.6°(1.0), 30.8°(0.5), 44.2°(0.73), 52.3°(0.51), 54.8°(0.14), 64.2°(0.11), 72.9°(0.09), 81.3°(0.24), 87.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106990 | 4.10 4.10 4.10
59 60 59
U 0.000 0.000 0.000
F 0.250 0.250 0.250
F 0.750 0.750 0.750
F 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Rb2CeAgCl6.
The XRD pattern shows main peaks at: 16.4°(0.24), 23.3°(1.0), 33.1°(0.64), 40.9°(0.48), 47.6°(0.47), 59.2°(0.16), 69.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106448 | 7.64 7.64 7.64
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Ce 0.500 0.500 0.500
Ag 0.000 0.000 0.000
Cl 0.752 0.248 0.248
Cl 0.248 0.248 0.752
Cl 0.248 0.752 0.752
Cl 0.248 0.752 0.248
Cl 0.752 0.248 0.752
Cl 0.752 0.752 0.248 |
Below is a description of a material. | The chemical formula is: LiCe3.
The XRD pattern shows main peaks at: 18.9°(0.31), 26.8°(0.25), 33.0°(1.0), 38.3°(0.51), 43.1°(0.14), 47.4°(0.11), 55.3°(0.35), 59.0°(0.07), 66.0°(0.38), 69.3°(0.12), 75.8°(0.05), 82.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108643 | 4.70 4.70 4.70
90 90 90
Li 0.000 0.000 0.000
Ce 0.500 0.500 0.000
Ce 0.000 0.500 0.500
Ce 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ThAlIr.
The XRD pattern shows main peaks at: 14.1°(0.11), 21.4°(0.13), 24.5°(0.36), 25.7°(0.11), 28.4°(0.24), 32.8°(0.71), 35.8°(1.0), 37.9°(0.18), 43.2°(0.27), 43.6°(0.23), 43.9°(0.27), 50.3°(0.14), 52.5°(0.17), 57.3°(0.22), 59.1°(0.1), 63.0°(0.17), 68.9°(0.21), 70.5°(0.14), 74.9°(0.12), 79.7°... | JVASP-89982 | 4.16 7.26 7.26
119 90 90
Th 0.500 0.582 -0.000
Th 0.500 0.418 0.418
Th 0.500 1.000 0.582
Al 0.000 0.229 0.000
Al 0.000 0.771 0.771
Al 0.000 1.000 0.229
Ir 0.000 0.333 0.667
Ir 0.000 0.667 0.333
Ir 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: LaMgGa.
The XRD pattern shows main peaks at: 13.5°(0.11), 19.3°(0.19), 23.5°(0.19), 27.3°(0.26), 30.6°(0.78), 33.6°(1.0), 36.3°(0.24), 39.1°(0.26), 41.4°(0.31), 48.3°(0.14), 50.3°(0.19), 54.4°(0.35), 58.2°(0.1), 65.4°(0.32), 67.3°(0.12), 75.5°(0.09).
Generate atomic structure description with l... | JVASP-150485 | 7.56 7.56 4.61
90 90 120
La 0.578 -0.000 0.000
La -0.000 0.578 0.000
La 0.422 0.422 0.000
Mg 0.242 0.000 0.500
Mg 0.000 0.242 0.500
Mg 0.758 0.758 0.500
Ga 0.333 0.667 0.500
Ga 0.667 0.333 0.500
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TmGaO3.
The XRD pattern shows main peaks at: 23.4°(0.16), 26.2°(0.23), 32.2°(0.19), 33.4°(1.0), 34.4°(0.39), 40.0°(0.05), 42.1°(0.07), 43.1°(0.09), 47.8°(0.16), 48.2°(0.15), 48.8°(0.09), 49.4°(0.15), 53.9°(0.19), 58.2°(0.06), 59.2°(0.08), 60.5°(0.12), 61.0°(0.25), 65.0°(0.1), 70.2°(0.08), 84.9°... | JVASP-49853 | 5.22 5.56 7.55
90 90 90
Tm 0.021 0.073 0.991
Tm 0.479 0.573 0.991
Tm 0.521 0.427 0.491
Tm 0.979 0.927 0.491
Ga 0.000 0.500 0.241
Ga 0.500 1.000 0.241
Ga 0.500 0.000 0.741
Ga -0.000 0.500 0.741
O 0.810 0.193 0.301
O 0.690 0.693 0.301
O 0.690 0.693 0.681
O 0.619 0.957 0.991
O 0.381 0.043 0.491
O 0.190 0.807 0.181
O 0.310... |
Below is a description of a material. | The chemical formula is: VAu3.
The XRD pattern shows main peaks at: 25.9°(0.2), 30.6°(0.08), 35.5°(0.26), 38.4°(0.29), 40.5°(1.0), 53.3°(0.17), 63.8°(0.19), 70.9°(0.22), 77.0°(0.22), 78.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100252 | 5.84 5.84 4.69
90 90 120
V 0.333 0.667 0.750
V 0.667 0.333 0.250
Au 0.170 0.339 0.250
Au 0.661 0.830 0.250
Au 0.170 0.830 0.250
Au 0.830 0.661 0.750
Au 0.339 0.170 0.750
Au 0.830 0.170 0.750 |
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), 70.2°(0.09), 72.3°(0.33), 80.5°(0.25), 86.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78265 | 4.13 4.13 4.13
60 60 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: DyCdAu2.
The XRD pattern shows main peaks at: 36.6°(1.0), 52.7°(0.18), 65.8°(0.35), 77.7°(0.11), 89.1°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40545 | 4.91 4.91 4.91
60 60 60
Dy 0.750 0.750 0.750
Cd 0.250 0.250 0.250
Au 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Zr2Bi.
The XRD pattern shows main peaks at: 18.2°(0.1), 25.1°(0.2), 33.2°(0.59), 36.3°(1.0), 38.1°(0.08), 47.7°(0.23), 56.5°(0.07), 61.4°(0.44), 67.1°(0.16), 69.8°(0.08), 77.0°(0.12), 79.5°(0.1), 81.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-191291 | 3.81 3.81 5.58
109 109 89
Bi 0.500 0.500 -0.000
Zr 0.165 0.165 0.331
Zr 0.835 0.835 0.669 |
Below is a description of a material. | The chemical formula is: K2RbGdCl6.
The XRD pattern shows main peaks at: 13.5°(0.28), 15.6°(1.0), 22.2°(0.93), 31.5°(0.91), 35.4°(0.48), 38.9°(0.45), 45.2°(0.63), 48.1°(0.11), 50.9°(0.24), 56.1°(0.19), 65.8°(0.06), 74.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-106200 | 8.03 8.03 8.03
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Gd 0.000 0.000 0.000
Cl 0.767 0.233 0.233
Cl 0.233 0.233 0.767
Cl 0.233 0.767 0.767
Cl 0.233 0.767 0.233
Cl 0.767 0.233 0.767
Cl 0.767 0.767 0.233 |
Below is a description of a material. | The chemical formula is: BaYCo2O5.
The XRD pattern shows main peaks at: 23.0°(0.08), 32.7°(0.41), 33.6°(1.0), 41.1°(0.14), 47.0°(0.31), 49.5°(0.1), 59.0°(0.38), 60.6°(0.19), 68.6°(0.09), 70.6°(0.12), 78.1°(0.07), 78.6°(0.08), 89.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-89932 | 3.87 3.87 7.37
90 90 90
Ba 0.000 0.000 0.000
Y 0.000 0.000 0.500
Co 0.500 0.500 0.732
Co 0.500 0.500 0.268
O 0.500 0.500 0.000
O 0.000 0.500 0.308
O 0.000 0.500 0.692
O 0.500 0.000 0.692
O 0.500 0.000 0.308 |
Below is a description of a material. | The chemical formula is: InBF.
The XRD pattern shows main peaks at: 23.8°(1.0), 30.5°(0.35), 39.1°(0.53), 41.8°(0.45), 48.7°(0.14), 52.6°(0.39), 58.5°(0.16), 66.1°(0.11), 68.9°(0.1), 74.5°(0.17), 76.3°(0.06), 79.0°(0.12), 84.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-113436 | 4.32 4.32 2.93
90 90 120
In 0.667 0.333 0.000
B 0.000 0.000 0.000
F 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: CeDyMg2.
The XRD pattern shows main peaks at: 23.6°(0.63), 33.6°(1.0), 41.5°(0.19), 48.3°(0.19), 54.4°(0.25), 60.1°(0.36), 70.7°(0.12), 75.7°(0.13), 80.6°(0.17), 85.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157395 | 5.33 5.33 5.33
60 60 60
Ce 0.250 0.250 0.250
Dy 0.750 0.750 0.750
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: YbYAl4.
The XRD pattern shows main peaks at: 19.4°(0.56), 22.5°(0.09), 32.0°(0.87), 37.7°(1.0), 39.4°(0.08), 57.0°(0.34), 66.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110517 | 5.60 5.60 5.60
60 60 60
Yb 0.000 0.000 0.000
Y 0.250 0.250 0.250
Al 0.625 0.625 0.125
Al 0.625 0.125 0.625
Al 0.125 0.625 0.625
Al 0.625 0.625 0.625 |
Below is a description of a material. | The chemical formula is: TbK3.
The XRD pattern shows main peaks at: 14.9°(0.41), 21.1°(0.39), 25.9°(1.0), 30.0°(0.5), 33.6°(0.26), 36.9°(0.19), 42.9°(0.37), 45.7°(0.13), 48.3°(0.1), 50.8°(0.44), 53.2°(0.12), 55.6°(0.07), 57.9°(0.12), 64.4°(0.08), 68.6°(0.17), 70.7°(0.15), 72.7°(0.06), 78.6°(0.11), 82.5°(0.07), 84.4°(0.... | JVASP-125893 | 5.96 5.96 5.96
90 90 90
Tb 0.000 0.000 0.000
K 0.000 0.500 0.500
K 0.500 0.000 0.500
K 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MnC2N.
The XRD pattern shows main peaks at: 18.3°(0.45), 36.7°(0.27), 37.2°(0.19), 41.3°(1.0), 53.2°(0.2), 56.5°(0.2), 57.1°(0.07), 66.4°(0.28), 69.8°(0.17), 78.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134364 | 2.45 2.45 4.84
90 90 90
Mn 0.500 0.500 0.500
C 0.000 0.500 0.190
C 0.500 0.000 0.810
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeBiO3.
The XRD pattern shows main peaks at: 22.6°(0.8), 31.9°(0.91), 32.6°(1.0), 38.8°(0.12), 40.0°(0.36), 46.2°(0.5), 51.6°(0.35), 56.3°(0.17), 57.7°(0.38), 58.1°(0.21), 68.2°(0.18), 70.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8623 | 3.93 3.93 3.93
88 88 88
Fe 0.504 0.504 0.504
Bi 0.072 0.072 0.072
O 0.996 0.479 0.479
O 0.479 0.479 0.996
O 0.479 0.996 0.479 |
Below is a description of a material. | The chemical formula is: Er2NiAu.
The XRD pattern shows main peaks at: 22.3°(0.12), 36.9°(1.0), 43.5°(0.07), 53.1°(0.18), 66.4°(0.38), 78.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161256 | 4.88 4.88 4.88
60 60 60
Er 0.500 0.500 0.500
Er 0.000 0.000 0.000
Ni 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba2YCu4O8.
The XRD pattern shows main peaks at: 12.2°(0.18), 23.4°(0.1), 25.5°(0.3), 28.3°(0.08), 29.2°(0.55), 32.2°(0.55), 33.1°(0.2), 33.6°(0.48), 34.2°(1.0), 36.5°(0.1), 41.9°(0.11), 46.0°(0.35), 48.5°(0.27), 53.3°(0.09), 57.2°(0.19), 57.6°(0.17), 60.3°(0.16), 69.0°(0.18), 77.5°(0.09), 81.2°... | JVASP-13834 | 3.95 3.76 14.60
97 90 90
Ba 0.500 0.359 0.717
Ba 0.500 0.641 0.283
Y 0.500 0.000 0.000
Cu 0.000 0.925 0.851
Cu 0.000 0.075 0.149
Cu 0.000 0.787 0.573
Cu 0.000 0.213 0.427
O 0.000 0.851 0.702
O 0.000 0.149 0.298
O 0.000 0.456 0.911
O 0.000 0.544 0.089
O 0.500 0.925 0.850
O 0.500 0.075 0.150
O 0.000 0.280 0.559
O 0.000 0... |
Below is a description of a material. | The chemical formula is: Ba2PdF6.
The XRD pattern shows main peaks at: 25.5°(1.0), 28.6°(0.25), 31.2°(0.07), 40.8°(0.18), 42.8°(0.35), 48.7°(0.32), 52.2°(0.2), 65.4°(0.07), 67.0°(0.06), 68.3°(0.13), 75.7°(0.09), 80.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-13055 | 6.25 6.25 9.14
109 90 90
Ba 0.000 0.160 0.321
Ba 0.500 0.340 0.679
Ba 0.000 0.840 0.679
Ba 0.500 0.660 0.321
Pd 0.000 0.500 0.000
Pd 0.500 0.000 0.000
F 0.342 0.925 0.166
F 0.842 0.575 0.834
F 0.842 0.740 0.166
F 0.342 0.760 0.834
F 0.658 0.075 0.834
F 0.750 0.007 0.500
F 0.250 0.493 0.500
F 0.658 0.240 0.166
F 0.750 0... |
Below is a description of a material. | The chemical formula is: TiAlN.
The XRD pattern shows main peaks at: 13.4°(1.0), 18.6°(0.46), 23.0°(0.52), 27.0°(0.15), 30.3°(0.11), 33.0°(0.17), 35.8°(0.15), 37.8°(0.07), 40.3°(0.1), 41.0°(0.09), 43.3°(0.12), 45.4°(0.13), 47.5°(0.14), 49.1°(0.05), 49.8°(0.06), 53.6°(0.09), 57.0°(0.06), 58.8°(0.08).
Generate atomic str... | JVASP-120301 | 6.60 6.60 4.76
90 90 90
Ti -0.004 -0.073 0.000
Al 0.330 0.001 0.000
N 0.002 0.272 0.000 |
Below is a description of a material. | The chemical formula is: Zr2HC.
The XRD pattern shows main peaks at: 30.8°(0.19), 32.8°(0.22), 35.0°(1.0), 45.6°(0.21), 54.8°(0.2), 60.0°(0.18), 65.4°(0.17), 66.7°(0.14), 85.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108715 | 3.35 3.35 5.47
90 90 119
Zr 0.000 0.000 0.765
Zr 0.333 0.667 0.234
H 0.000 0.000 0.389
C 0.667 0.333 0.995 |
Below is a description of a material. | The chemical formula is: ScCuHg2.
The XRD pattern shows main peaks at: 9.5°(1.0), 10.1°(0.47), 16.0°(0.21), 17.1°(0.28), 18.6°(0.13), 19.0°(0.27), 20.2°(0.1), 24.7°(0.13), 25.9°(0.11), 26.6°(0.1), 28.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-77354 | 11.12 11.77 11.77
55 61 61
Sc 0.000 0.000 0.000
Cu 0.500 0.000 -0.000
Hg 0.731 -0.000 -0.000
Hg 0.269 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScTlS2.
The XRD pattern shows main peaks at: 11.8°(0.47), 23.8°(0.27), 27.2°(0.12), 27.9°(0.53), 29.8°(0.41), 32.7°(1.0), 40.9°(0.25), 48.1°(0.3), 49.7°(0.11), 54.3°(0.16), 56.5°(0.08), 59.4°(0.17), 64.9°(0.07), 77.3°(0.07), 79.8°(0.15), 84.7°(0.07).
Generate atomic structure description with l... | JVASP-3237 | 3.78 3.78 14.95
90 90 120
Sc 0.000 0.000 0.500
Sc 0.000 0.000 0.000
Tl 0.667 0.333 0.250
Tl 0.333 0.667 0.750
S 0.333 0.667 0.095
S 0.667 0.333 0.595
S 0.333 0.667 0.405
S 0.667 0.333 0.905 |
Below is a description of a material. | The chemical formula is: TbUTe4.
The XRD pattern shows main peaks at: 15.7°(0.25), 28.5°(1.0), 28.9°(0.12), 31.6°(0.34), 34.9°(0.17), 36.3°(0.39), 36.7°(0.61), 38.2°(0.08), 38.7°(0.2), 43.1°(0.23), 47.3°(0.16), 54.4°(0.15), 58.6°(0.05), 59.3°(0.06), 60.0°(0.08), 67.7°(0.18), 70.1°(0.08), 76.7°(0.08).
Generate atomic st... | JVASP-105385 | 8.00 8.00 8.00
149 134 55
Tb 0.138 0.138 0.000
U 0.863 0.863 0.000
Te 0.705 0.205 0.500
Te 0.297 0.797 0.500
Te 0.749 0.498 0.251
Te 0.247 0.498 0.749 |
Below is a description of a material. | The chemical formula is: Zr2CuS4.
The XRD pattern shows main peaks at: 14.7°(0.2), 24.1°(0.2), 28.4°(1.0), 34.4°(0.47), 45.1°(0.4), 49.4°(0.82), 61.5°(0.1), 72.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21986 | 7.38 7.38 7.38
60 60 60
Zr 0.500 0.500 -0.000
Zr 0.500 0.500 0.500
Zr -0.000 0.500 0.500
Zr 0.500 0.000 0.500
Cu 0.875 0.875 0.875
Cu 0.125 0.125 0.125
S 0.748 0.748 0.748
S 0.252 0.252 0.745
S 0.252 0.745 0.252
S 0.745 0.252 0.252
S 0.748 0.255 0.748
S 0.255 0.748 0.748
S 0.252 0.252 0.252
S 0.748 0.748 0.255 |
Below is a description of a material. | The chemical formula is: Ca3NdMn2O8.
The XRD pattern shows main peaks at: 7.4°(0.68), 14.9°(0.37), 22.4°(0.08), 23.5°(0.14), 24.7°(0.18), 28.0°(0.22), 32.7°(1.0), 33.5°(0.86), 34.4°(0.09), 36.8°(0.09), 40.7°(0.08), 45.0°(0.22), 45.6°(0.25), 48.1°(0.51), 59.4°(0.38), 68.0°(0.13), 70.4°(0.14), 79.8°(0.08), 80.2°(0.12), 8... | JVASP-169123 | 3.78 3.78 11.88
90 90 89
Ca 0.500 0.500 0.860
Ca 0.500 0.500 0.134
Ca 0.000 0.000 0.649
Nd -0.000 -0.000 0.356
Mn 0.000 0.000 0.997
Mn 0.500 0.500 0.508
O 0.000 0.500 0.000
O 0.500 -0.000 0.497
O 0.500 0.000 0.000
O -0.000 0.500 0.497
O 0.500 0.500 0.332
O -0.000 -0.000 0.836
O 0.000 0.000 0.166
O 0.500 0.500 0.667 |
Below is a description of a material. | The chemical formula is: VS.
The XRD pattern shows main peaks at: 35.4°(1.0), 43.2°(0.93), 54.2°(0.27), 57.3°(0.13), 57.9°(0.36), 69.8°(0.12), 75.0°(0.17), 82.9°(0.07), 83.4°(0.07), 86.0°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-4337 | 3.18 3.18 6.43
90 90 119
V 0.667 0.333 0.750
V 0.333 0.667 0.250
S 0.000 0.000 0.000
S 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: K2LiAsF6.
The XRD pattern shows main peaks at: 18.7°(0.73), 21.6°(0.12), 30.8°(1.0), 36.3°(0.43), 38.0°(0.29), 44.1°(0.87), 54.8°(0.36), 64.2°(0.44), 81.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101487 | 5.81 5.81 5.81
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Li 0.500 0.500 0.500
As 0.000 0.000 0.000
F 0.748 0.252 0.252
F 0.252 0.252 0.748
F 0.252 0.748 0.748
F 0.252 0.748 0.252
F 0.748 0.252 0.748
F 0.748 0.748 0.252 |
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