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: LaTl9Te6.
The XRD pattern shows main peaks at: 28.0°(0.07), 29.8°(1.0), 31.4°(0.52), 40.2°(0.1), 42.6°(0.05), 45.0°(0.08), 51.9°(0.1), 58.9°(0.19), 60.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169026 | 9.01 9.01 9.26
60 60 90
La 0.000 -0.000 -0.000
Tl 0.683 0.477 0.318
Tl 1.000 0.205 0.318
Tl 0.477 1.000 0.318
Tl 0.205 0.683 0.318
Tl 0.317 0.523 0.682
Tl 0.000 0.795 0.682
Tl 0.523 0.000 0.682
Tl 0.795 0.317 0.682
Tl 0.500 0.500 -0.000
Te 0.670 0.848 -0.000
Te 0.330 0.152 0.000
Te 0.848 0.330 0.000
Te 0.152 0.670 -0.0... |
Below is a description of a material. | The chemical formula is: LiYSe.
The XRD pattern shows main peaks at: 20.9°(0.73), 24.4°(0.79), 32.3°(0.51), 36.5°(0.8), 42.5°(0.11), 44.4°(1.0), 49.5°(0.14), 49.9°(0.12), 54.7°(0.1), 63.4°(0.33), 65.8°(0.15), 71.3°(0.22), 82.8°(0.14), 86.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-116291 | 4.92 4.92 3.65
90 90 120
Li 0.000 0.000 0.000
Y 0.667 0.333 0.000
Se 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Sr2H5Rh.
The XRD pattern shows main peaks at: 20.3°(0.49), 23.6°(0.06), 33.2°(1.0), 33.7°(0.48), 38.8°(0.09), 39.6°(0.17), 47.0°(0.1), 48.4°(0.18), 59.1°(0.18), 60.0°(0.34), 69.7°(0.11), 70.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8818 | 5.40 5.40 5.32
60 60 59
Sr 0.251 0.251 0.249
Sr 0.751 0.751 0.749
H 0.231 0.781 0.219
H 0.781 0.231 0.219
H 0.231 0.781 0.769
H 0.781 0.231 0.769
H 0.756 0.756 0.244
Rh 0.994 0.994 0.006 |
Below is a description of a material. | The chemical formula is: GePbS.
The XRD pattern shows main peaks at: 17.1°(0.18), 18.0°(1.0), 28.5°(0.56), 30.1°(0.32), 30.6°(0.16), 33.9°(0.48), 34.7°(0.28), 35.9°(0.24), 36.5°(0.23), 41.9°(0.28), 42.3°(0.13), 45.4°(0.28), 46.4°(0.26), 46.9°(0.3), 48.9°(0.08), 55.9°(0.1), 57.5°(0.1), 62.1°(0.07), 70.1°(0.12), 71.3°(0.... | JVASP-118394 | 5.95 5.67 3.13
90 90 60
Ge -0.055 -0.030 0.000
Pb 0.478 -0.100 0.000
S -0.089 0.386 0.000 |
Below is a description of a material. | The chemical formula is: LuMoClO4.
The XRD pattern shows main peaks at: 13.6°(0.64), 17.7°(0.15), 18.6°(0.57), 25.0°(1.0), 26.2°(0.54), 27.4°(0.22), 28.1°(0.36), 28.7°(0.47), 30.0°(0.37), 31.4°(0.32), 33.9°(0.28), 35.9°(0.18), 36.8°(0.18), 37.3°(0.11), 44.2°(0.14), 44.6°(0.18), 45.8°(0.15), 48.6°(0.24), 50.0°(0.17), 51... | JVASP-56708 | 5.85 6.48 6.84
73 77 70
Lu 0.759 0.801 0.130
Lu 0.241 0.199 0.870
Mo 0.617 0.646 0.732
Mo 0.383 0.354 0.268
Cl 0.010 0.026 0.231
Cl 0.990 0.974 0.769
O 0.094 0.523 0.197
O 0.906 0.477 0.803
O 0.357 0.244 0.535
O 0.584 0.522 0.202
O 0.643 0.756 0.465
O 0.481 0.134 0.125
O 0.519 0.866 0.875
O 0.416 0.478 0.798 |
Below is a description of a material. | The chemical formula is: YbCu3S3.
The XRD pattern shows main peaks at: 16.1°(0.28), 17.9°(0.2), 24.0°(0.1), 30.3°(1.0), 38.9°(0.65), 42.1°(0.14), 47.4°(0.53), 50.6°(0.12), 57.3°(0.12), 63.0°(0.16), 65.2°(0.24), 88.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129738 | 7.50 7.50 7.50
52 52 52
Yb 0.667 0.667 0.667
Yb 0.333 0.333 0.333
Cu 0.880 0.545 0.215
Cu 0.545 0.215 0.880
Cu 0.215 0.880 0.545
Cu 0.785 0.120 0.455
Cu 0.455 0.785 0.120
Cu 0.120 0.455 0.785
S 0.085 0.754 0.418
S 0.418 0.085 0.754
S 0.754 0.418 0.085
S 0.246 0.582 0.915
S 0.582 0.915 0.246
S 0.915 0.246 0.582 |
Below is a description of a material. | The chemical formula is: Ca2CrO3.
The XRD pattern shows main peaks at: 13.0°(0.08), 33.3°(0.61), 38.0°(1.0), 39.7°(0.43), 54.9°(0.28), 56.1°(0.47), 65.7°(0.18), 68.0°(0.08), 69.8°(0.24), 81.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186117 | 7.21 3.35 7.21
76 26 76
Ca 0.896 0.573 0.427
Ca 0.573 0.896 0.104
Cr 0.235 0.235 0.765
O 0.392 0.078 0.922
O 0.078 0.392 0.608
O 0.735 0.735 0.265 |
Below is a description of a material. | The chemical formula is: Sr5ZnCd4.
The XRD pattern shows main peaks at: 31.7°(1.0), 45.5°(0.12), 56.5°(0.25), 75.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101115 | 3.99 3.99 20.01
90 90 90
Sr 0.500 0.500 0.095
Sr 0.500 0.500 0.298
Sr 0.500 0.500 0.500
Sr 0.500 0.500 0.702
Sr 0.500 0.500 0.905
Zn 0.000 0.000 0.000
Cd 0.000 0.000 0.197
Cd 0.000 0.000 0.399
Cd 0.000 0.000 0.601
Cd 0.000 0.000 0.803 |
Below is a description of a material. | The chemical formula is: ZrInCo2.
The XRD pattern shows main peaks at: 28.5°(0.09), 40.8°(1.0), 59.0°(0.15), 74.2°(0.3), 88.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109095 | 4.43 4.43 4.43
60 60 59
Zr 0.000 0.000 0.000
In 0.500 0.500 0.500
Co 0.750 0.750 0.750
Co 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ThP2S6.
The XRD pattern shows main peaks at: 12.8°(1.0), 15.6°(0.12), 18.2°(0.27), 22.0°(0.28), 25.5°(0.38), 28.9°(0.27), 31.5°(0.16), 32.6°(0.08), 34.1°(0.44), 36.8°(0.13), 38.4°(0.17), 40.6°(0.09), 41.2°(0.16), 43.3°(0.12), 44.8°(0.09), 45.3°(0.17), 46.8°(0.09), 47.5°(0.07), 58.1°(0.09), 61.0... | JVASP-11172 | 6.90 6.90 9.98
90 90 90
Th 0.000 0.000 0.750
Th 0.000 0.000 0.250
P 0.650 0.064 0.000
P 0.350 0.936 0.000
P 0.064 0.350 0.500
P 0.936 0.650 0.500
S 0.777 0.676 0.330
S 0.324 0.777 0.830
S 0.676 0.223 0.830
S 0.223 0.324 0.330
S 0.825 0.821 0.000
S 0.175 0.179 0.000
S 0.821 0.175 0.500
S 0.777 0.676 0.670
S 0.676 0.223 ... |
Below is a description of a material. | The chemical formula is: ThPd.
The XRD pattern shows main peaks at: 24.6°(0.22), 27.5°(0.65), 28.7°(0.16), 31.2°(1.0), 32.8°(0.87), 34.8°(0.9), 38.4°(0.83), 39.4°(0.59), 39.9°(0.33), 52.2°(0.99), 52.6°(0.21), 57.3°(0.23), 60.5°(0.18), 66.4°(0.13), 67.3°(0.28), 68.5°(0.13), 70.8°(0.14), 72.1°(0.15), 74.6°(0.22), 77.0°(0... | JVASP-18775 | 4.57 5.89 7.34
90 90 90
Th 0.250 0.140 0.179
Th 0.750 0.860 0.821
Th 0.750 0.640 0.321
Th 0.250 0.360 0.679
Pd 0.250 0.650 0.047
Pd 0.750 0.350 0.953
Pd 0.750 0.150 0.453
Pd 0.250 0.850 0.547 |
Below is a description of a material. | The chemical formula is: AlTeI2.
The XRD pattern shows main peaks at: 13.2°(0.16), 18.9°(0.15), 23.1°(0.19), 26.8°(1.0), 30.0°(0.09), 32.8°(0.07), 38.2°(0.86), 45.3°(0.06), 47.3°(0.42), 54.7°(0.07), 55.3°(0.13), 62.0°(0.2), 62.5°(0.31), 68.8°(0.15), 69.2°(0.29), 81.6°(0.09), 87.8°(0.16), 88.2°(0.1).
Generate atomic str... | JVASP-136875 | 4.70 4.70 6.71
90 90 90
Al 0.500 0.500 0.503
Te 0.000 0.000 0.002
I 0.000 0.000 0.502
I 0.500 0.500 0.003 |
Below is a description of a material. | The chemical formula is: NaLi5N2.
The XRD pattern shows main peaks at: 17.2°(0.17), 24.4°(0.17), 34.8°(0.34), 39.0°(0.1), 42.9°(0.07), 50.0°(1.0), 73.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8695 | 3.65 3.65 5.16
90 90 90
Na 0.500 0.500 0.500
Li 0.500 0.000 0.243
Li 0.000 0.500 0.243
Li 0.500 0.000 0.757
Li 0.000 0.500 0.757
Li 0.000 0.000 0.000
N 0.500 0.500 0.000
N 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Pm2AlPd.
The XRD pattern shows main peaks at: 21.0°(0.09), 24.3°(0.17), 34.6°(1.0), 49.8°(0.18), 56.1°(0.07), 62.0°(0.33), 73.0°(0.1), 83.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157476 | 5.18 5.18 5.18
60 60 60
Pm 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Al 0.250 0.250 0.250
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: K3As.
The XRD pattern shows main peaks at: 17.1°(0.08), 24.3°(0.08), 29.9°(1.0), 34.7°(0.5), 49.9°(0.31), 59.3°(0.34), 62.2°(0.1), 81.0°(0.14), 83.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125822 | 5.17 5.17 5.17
90 90 90
K 0.000 0.500 0.500
K 0.500 0.000 0.500
K 0.500 0.500 0.000
As 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sm2Fe15Si2.
The XRD pattern shows main peaks at: 25.8°(0.1), 30.5°(0.25), 31.4°(0.06), 37.5°(0.17), 38.3°(0.15), 43.7°(1.0), 49.1°(0.12), 63.5°(0.12), 80.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143136 | 6.33 6.33 6.33
81 81 81
Sm 0.653 0.653 0.653
Sm 0.347 0.347 0.347
Fe 0.662 0.156 0.662
Fe 0.156 0.662 0.662
Fe 0.662 0.662 0.156
Fe 0.338 0.844 0.338
Fe 0.844 0.338 0.338
Fe 0.338 0.338 0.844
Fe 0.289 0.711 -0.000
Fe 0.711 0.000 0.289
Fe -0.000 0.289 0.711
Fe 0.289 -0.000 0.711
Fe 0.000 0.711 0.289
Fe 0.711 0.289 -0.00... |
Below is a description of a material. | The chemical formula is: Ag7NO6.
The XRD pattern shows main peaks at: 19.0°(0.05), 31.8°(0.06), 33.3°(1.0), 38.6°(0.55), 43.4°(0.05), 55.7°(0.38), 66.5°(0.36), 69.8°(0.11), 82.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52847 | 6.60 6.60 6.60
60 60 60
Ag 0.500 0.500 0.500
Ag 0.505 0.995 0.995
Ag 0.505 0.505 0.995
Ag 0.505 0.995 0.505
Ag 0.995 0.505 0.505
Ag 0.995 0.995 0.505
Ag 0.995 0.505 0.995
N 0.000 -0.000 0.000
O 0.250 0.250 0.250
O 0.750 0.750 0.750
O 0.744 0.085 0.085
O 0.085 0.085 0.744
O 0.085 0.744 0.085
O 0.085 0.085 0.085 |
Below is a description of a material. | The chemical formula is: AlCoO2.
The XRD pattern shows main peaks at: 17.9°(0.23), 32.7°(0.19), 36.3°(0.5), 37.5°(1.0), 46.9°(0.76), 49.7°(0.27), 50.6°(0.07), 60.7°(0.42), 66.1°(0.29), 68.5°(0.19), 80.0°(0.16), 80.8°(0.2), 89.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-180022 | 2.74 2.74 4.95
90 90 90
Al 0.500 0.500 0.467
Co -0.000 0.000 -0.068
O -0.000 0.000 0.502
O 0.500 0.500 0.110 |
Below is a description of a material. | The chemical formula is: TaTiN.
The XRD pattern shows main peaks at: 18.3°(0.43), 34.1°(0.36), 37.1°(0.2), 38.9°(1.0), 51.3°(0.31), 60.9°(0.17), 64.2°(0.1), 68.2°(0.18), 73.6°(0.17), 74.7°(0.15), 83.6°(0.08), 89.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191124 | 4.84 3.04 3.04
120 90 90
N 0.991 0.000 0.000
Ti 0.750 0.667 0.333
Ta 0.260 0.333 0.667 |
Below is a description of a material. | The chemical formula is: Rh3Pt.
The XRD pattern shows main peaks at: 25.8°(0.08), 40.4°(1.0), 47.0°(0.46), 68.6°(0.3), 82.7°(0.31), 87.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190688 | 4.74 4.74 4.74
131 131 70
Rh 0.750 0.250 0.500
Rh 0.250 0.750 0.500
Rh 0.500 0.500 0.000
Pt -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sc3Al2Zn.
The XRD pattern shows main peaks at: 8.5°(0.29), 17.0°(0.07), 28.3°(0.06), 37.6°(1.0), 38.5°(0.48), 55.6°(0.15), 69.1°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190975 | 3.30 3.30 10.43
90 90 90
Sc 0.000 0.000 -0.000
Sc -0.000 0.000 0.660
Sc 0.000 -0.000 0.340
Al 0.500 0.500 0.829
Al 0.500 0.500 0.171
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: VCrS2.
The XRD pattern shows main peaks at: 15.6°(0.53), 31.5°(0.38), 39.0°(1.0), 42.2°(0.84), 48.1°(0.05), 50.9°(0.29), 56.2°(0.39), 58.8°(0.05), 63.5°(0.09), 65.9°(0.12), 72.7°(0.29), 83.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186281 | 3.27 3.27 5.68
90 90 90
V 0.500 0.500 0.604
Cr 0.000 -0.000 0.909
S 0.000 0.000 0.478
S 0.500 0.500 0.020 |
Below is a description of a material. | The chemical formula is: CaHCl2.
The XRD pattern shows main peaks at: 16.8°(0.31), 22.0°(0.29), 27.8°(0.16), 31.4°(1.0), 34.0°(0.39), 35.8°(0.18), 40.9°(0.11), 45.0°(0.31), 46.9°(0.57), 48.3°(0.07), 50.6°(0.06), 57.5°(0.28), 62.4°(0.06), 65.5°(0.09), 74.4°(0.13), 75.9°(0.11), 80.2°(0.09), 84.4°(0.17), 88.6°(0.08).
Gene... | JVASP-182710 | 4.03 4.03 5.28
90 90 90
Ca 0.500 0.500 0.503
H 0.000 0.000 0.002
Cl 0.000 0.000 0.502
Cl 0.500 0.500 0.003 |
Below is a description of a material. | The chemical formula is: ScCuSn.
The XRD pattern shows main peaks at: 23.3°(0.18), 25.9°(0.25), 26.7°(0.48), 35.1°(0.81), 41.0°(1.0), 46.2°(0.47), 49.1°(0.28), 49.6°(0.1), 55.1°(0.21), 63.4°(0.18), 66.3°(0.08), 69.3°(0.11), 70.9°(0.2), 73.1°(0.17), 74.7°(0.16), 78.4°(0.19), 87.4°(0.11), 88.9°(0.11).
Generate atomic str... | JVASP-17198 | 4.40 4.40 6.88
90 90 120
Sc 0.000 0.000 0.003
Sc 0.000 0.000 0.503
Cu 0.333 0.667 0.170
Cu 0.667 0.333 0.670
Sn 0.333 0.667 0.771
Sn 0.667 0.333 0.271 |
Below is a description of a material. | The chemical formula is: CrCdF2.
The XRD pattern shows main peaks at: 14.9°(0.23), 29.5°(0.13), 30.0°(0.37), 33.2°(1.0), 42.2°(0.56), 42.5°(0.52), 44.9°(0.07), 45.7°(0.1), 52.6°(0.29), 55.3°(0.12), 61.1°(0.16), 63.9°(0.15), 69.6°(0.12), 70.4°(0.14), 71.3°(0.2), 77.3°(0.16), 78.1°(0.05), 79.5°(0.07), 87.0°(0.07).
Genera... | JVASP-180439 | 3.03 3.03 5.96
90 90 90
Cr 0.500 0.500 0.505
Cd 0.000 0.000 0.906
F -0.000 0.000 0.436
F 0.500 0.500 0.162 |
Below is a description of a material. | The chemical formula is: Mo3WSe4S4.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.2°(0.28), 7.7°(0.06), 12.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28721 | 3.26 3.26 34.25
90 90 120
Mo 0.333 0.667 0.095
Mo 0.333 0.667 0.469
Mo 0.667 0.333 0.282
W 0.667 0.333 0.657
Se 0.333 0.667 0.332
Se 0.333 0.667 0.707
Se 0.333 0.667 0.232
Se 0.333 0.667 0.607
S 0.667 0.333 0.050
S 0.667 0.333 0.424
S 0.667 0.333 0.140
S 0.667 0.333 0.514 |
Below is a description of a material. | The chemical formula is: BC2N.
The XRD pattern shows main peaks at: 24.4°(0.06), 43.1°(1.0), 43.5°(0.86), 73.9°(0.6), 74.8°(0.11), 89.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51070 | 2.54 2.57 3.64
90 90 90
B 0.000 0.500 0.877
C 0.000 0.000 0.134
C 0.500 0.000 0.368
N 0.500 0.500 0.620 |
Below is a description of a material. | The chemical formula is: Ti3CdO.
The XRD pattern shows main peaks at: 21.3°(0.12), 30.3°(0.31), 37.3°(1.0), 43.3°(0.6), 48.8°(0.06), 53.8°(0.11), 62.9°(0.34), 75.5°(0.34), 79.5°(0.12), 87.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188048 | 4.18 4.18 4.18
90 90 90
Ti 0.000 0.500 0.000
Ti 0.000 0.000 0.500
Ti 0.500 0.000 0.000
O 0.000 0.000 0.000
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NbSe2.
The XRD pattern shows main peaks at: 14.0°(0.73), 29.7°(0.15), 31.4°(0.78), 32.8°(1.0), 34.5°(0.7), 52.3°(0.78), 54.4°(0.13), 62.3°(0.1), 63.1°(0.14), 64.2°(0.11), 85.6°(0.09), 86.3°(0.11), 87.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-143097 | 3.50 3.50 25.23
90 90 120
Nb 0.000 0.000 0.500
Nb 0.000 0.000 0.000
Nb 0.000 0.000 0.250
Nb 0.000 0.000 0.750
Se 0.333 0.667 0.433
Se 0.667 0.333 0.567
Se 0.667 0.333 0.933
Se 0.333 0.667 0.067
Se 0.667 0.333 0.317
Se 0.333 0.667 0.683
Se 0.333 0.667 0.817
Se 0.667 0.333 0.183 |
Below is a description of a material. | The chemical formula is: Ba3Lu2MoO9.
The XRD pattern shows main peaks at: 29.9°(1.0), 42.9°(0.28), 53.2°(0.39), 62.2°(0.19), 70.6°(0.18), 86.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145442 | 5.97 5.97 7.31
90 90 120
Ba 0.000 0.000 0.500
Ba 0.667 0.333 0.820
Ba 0.333 0.667 0.180
Lu 0.667 0.333 0.334
Lu 0.333 0.667 0.666
Mo 0.000 0.000 0.000
O 0.692 0.846 0.849
O 0.308 0.154 0.151
O -0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.154 0.308 0.849
O 0.846 0.692 0.151
O 0.500 0.500 0.500
O 0.154 0.846 0.849
O 0.846 ... |
Below is a description of a material. | The chemical formula is: Sr2SO.
The XRD pattern shows main peaks at: 27.2°(0.59), 31.5°(1.0), 45.1°(0.67), 53.5°(0.29), 56.1°(0.23), 65.7°(0.1), 72.5°(0.12), 74.7°(0.29), 83.3°(0.22), 89.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-115314 | 4.02 4.02 5.69
90 90 90
Sr 0.000 0.000 0.000
Sr 0.500 0.500 0.500
S 0.000 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: PBr.
The XRD pattern shows main peaks at: 22.3°(1.0), 28.5°(0.42), 36.5°(0.54), 39.2°(0.54), 45.5°(0.13), 49.2°(0.55), 54.6°(0.16), 59.1°(0.05), 64.0°(0.1), 69.3°(0.16), 71.0°(0.09), 73.2°(0.17), 78.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-117841 | 4.60 4.60 3.13
90 90 120
P 0.333 0.667 0.000
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrSi2Pt2.
The XRD pattern shows main peaks at: 17.6°(0.52), 31.3°(0.17), 34.7°(0.07), 35.6°(0.19), 36.2°(1.0), 44.9°(0.36), 48.2°(0.24), 48.6°(0.16), 58.6°(0.21), 64.4°(0.16), 65.4°(0.11), 68.3°(0.06), 73.3°(0.06), 77.0°(0.23), 85.2°(0.1).
Generate atomic structure description with lattice leng... | JVASP-184901 | 5.79 5.79 5.79
139 139 59
Zr -0.000 -0.000 -0.000
Si 0.612 0.612 0.000
Si 0.388 0.388 -0.000
Pt 0.750 0.250 0.500
Pt 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Sr.
The XRD pattern shows main peaks at: 15.7°(0.1), 22.2°(0.26), 25.2°(0.32), 28.0°(1.0), 33.9°(0.17), 35.5°(0.12), 46.2°(0.27), 48.3°(0.1), 48.7°(0.26), 55.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25220 | 7.06 6.67 6.67
73 58 58
Sr 0.329 0.842 0.500
Sr 0.671 0.158 0.500
Sr 0.171 0.500 0.158
Sr 0.829 0.500 0.842 |
Below is a description of a material. | The chemical formula is: CaCoO.
The XRD pattern shows main peaks at: 23.7°(0.11), 29.2°(0.2), 38.0°(1.0), 48.5°(0.14), 51.8°(0.34), 57.7°(0.08), 66.0°(0.18), 73.7°(0.21), 83.4°(0.09), 88.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183672 | 3.53 3.53 3.76
90 90 120
Ca -0.000 0.000 -0.000
Co 0.333 0.667 0.500
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: TmBrO.
The XRD pattern shows main peaks at: 9.9°(1.0), 23.9°(0.87), 29.6°(0.12), 31.1°(0.93), 33.8°(0.56), 37.3°(0.18), 38.6°(0.14), 40.5°(0.15), 44.1°(0.2), 44.7°(0.37), 48.3°(0.14), 52.7°(0.09), 54.6°(0.19), 55.0°(0.33), 61.4°(0.1), 61.8°(0.09), 62.6°(0.09), 64.8°(0.08), 67.5°(0.11), 81.7°(0.... | JVASP-30189 | 4.10 3.77 8.92
90 90 90
Tm 0.250 0.250 0.114
Tm 0.750 0.750 0.886
Br 0.250 0.750 0.344
Br 0.750 0.250 0.656
O 0.250 0.750 0.973
O 0.750 0.250 0.027 |
Below is a description of a material. | The chemical formula is: HfTaTc2.
The XRD pattern shows main peaks at: 27.7°(0.09), 39.6°(1.0), 57.3°(0.17), 71.9°(0.35), 85.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189439 | 4.55 4.55 4.55
60 60 60
Hf 0.000 0.000 -0.000
Tc 0.250 0.250 0.250
Tc 0.750 0.750 0.750
Ta 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Be2VRe.
The XRD pattern shows main peaks at: 17.1°(1.0), 29.4°(0.3), 34.2°(0.75), 34.7°(0.1), 42.0°(0.37), 45.7°(0.36), 46.1°(0.57), 53.1°(0.05), 55.6°(0.11), 61.0°(0.12), 61.8°(0.14), 63.8°(0.13), 69.1°(0.06), 69.9°(0.09), 71.8°(0.18), 79.7°(0.23), 85.1°(0.05), 88.1°(0.09).
Generate atomic str... | JVASP-66756 | 3.04 3.04 5.17
90 90 90
Be 0.000 0.000 0.016
Be 0.500 0.500 0.237
V 0.500 0.500 0.742
Re 0.000 0.000 0.504 |
Below is a description of a material. | The chemical formula is: Ba4ZnSi.
The XRD pattern shows main peaks at: 15.5°(0.59), 25.5°(0.07), 29.9°(1.0), 31.3°(0.81), 36.3°(0.26), 39.7°(0.18), 47.8°(0.36), 52.3°(0.4), 54.9°(0.13), 61.4°(0.13), 62.2°(0.33), 65.3°(0.06), 67.6°(0.07), 73.5°(0.25), 77.1°(0.06), 84.9°(0.07), 85.6°(0.06).
Generate atomic structure desc... | JVASP-64042 | 7.00 7.00 7.00
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Zn 0.000 0.000 0.000
Si 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeInMo2.
The XRD pattern shows main peaks at: 23.9°(0.12), 24.8°(0.31), 30.9°(0.13), 39.4°(1.0), 42.6°(0.07), 44.3°(0.35), 49.0°(0.13), 51.4°(0.09), 64.4°(0.12), 68.1°(0.21), 78.2°(0.28), 85.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-68291 | 4.71 4.71 4.71
128 128 75
Be 0.500 0.500 0.000
In 0.750 0.250 0.500
Mo 0.000 0.000 0.000
Mo 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Ti5Sb2Rh.
The XRD pattern shows main peaks at: 24.0°(0.11), 25.5°(0.57), 26.9°(0.25), 34.4°(0.16), 35.3°(0.2), 36.3°(0.16), 38.6°(0.54), 39.4°(1.0), 42.4°(0.19), 49.3°(0.22), 50.0°(0.19), 50.9°(0.31), 52.3°(0.11), 65.0°(0.21), 66.8°(0.08), 68.0°(0.07), 73.4°(0.11), 75.2°(0.08), 82.3°(0.08), 85.... | JVASP-153192 | 7.87 7.87 7.87
96 96 141
Ti 0.210 0.927 0.137
Ti 0.790 0.073 0.863
Ti 0.073 0.210 0.283
Ti 0.927 0.790 0.717
Ti 0.710 0.573 0.283
Ti 0.290 0.427 0.717
Ti 0.573 0.290 0.863
Ti 0.427 0.710 0.137
Ti 0.250 0.750 0.500
Ti 0.750 0.250 0.500
Sb 0.663 0.837 0.500
Sb 0.337 0.163 0.500
Sb 0.163 0.663 0.826
Sb 0.837 0.337 0.174
R... |
Below is a description of a material. | The chemical formula is: NaTiS2.
The XRD pattern shows main peaks at: 13.3°(0.34), 34.3°(1.0), 43.3°(0.09), 46.9°(0.36), 51.5°(0.29), 55.3°(0.06), 63.3°(0.15), 72.2°(0.09), 78.9°(0.11), 85.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15995 | 6.96 6.96 6.96
29 29 29
Na 0.500 0.500 0.500
Ti 0.000 0.000 0.000
S 0.738 0.738 0.738
S 0.262 0.262 0.262 |
Below is a description of a material. | The chemical formula is: FeB2.
The XRD pattern shows main peaks at: 30.2°(1.0), 37.3°(0.31), 41.9°(0.06), 48.8°(0.59), 53.9°(0.25), 55.9°(0.49), 62.8°(0.11), 63.2°(0.1), 75.6°(0.08), 79.0°(0.06), 81.5°(0.11), 87.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-60808 | 3.76 4.80 4.83
90 90 90
Fe 0.624 0.250 0.481
Fe 0.124 0.750 0.019
Fe 0.376 0.750 0.519
Fe 0.876 0.250 0.981
B 0.894 0.570 0.660
B 0.394 0.430 0.840
B 0.106 0.070 0.340
B 0.606 0.930 0.160
B 0.106 0.430 0.340
B 0.606 0.570 0.160
B 0.894 0.930 0.660
B 0.394 0.070 0.840 |
Below is a description of a material. | The chemical formula is: RbMgO.
The XRD pattern shows main peaks at: 12.8°(0.8), 22.3°(1.0), 25.8°(0.64), 27.8°(0.45), 33.5°(0.23), 34.3°(0.41), 36.0°(0.44), 39.0°(0.11), 40.6°(0.29), 42.8°(0.12), 45.5°(0.18), 48.5°(0.18), 53.1°(0.12), 54.3°(0.14), 55.7°(0.08), 57.7°(0.12), 60.8°(0.12), 64.1°(0.08), 66.9°(0.1), 71.5°(0... | JVASP-121224 | 3.30 7.11 3.98
90 90 77
Rb 0.449 0.380 0.000
Mg -0.330 -0.073 0.000
O 0.102 0.067 0.000 |
Below is a description of a material. | The chemical formula is: RbLaSiC4N8.
The XRD pattern shows main peaks at: 14.8°(0.6), 16.7°(0.84), 21.0°(0.64), 27.0°(0.78), 29.9°(0.73), 30.2°(1.0), 34.4°(0.3), 40.7°(0.21), 41.1°(0.23), 43.0°(0.8), 48.1°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86693 | 6.82 6.88 6.88
75 60 60
Rb -0.000 -0.000 0.000
La 0.750 0.500 0.500
Si 0.250 0.500 0.500
C 0.559 0.083 0.544
C 0.898 0.544 0.917
C 0.359 0.456 0.083
C 0.185 0.917 0.456
N 0.517 0.390 0.898
N 0.995 0.470 0.722
N 0.283 0.722 0.530
N 0.536 0.278 0.470
N 0.093 0.102 0.390
N 0.585 0.898 0.610
N 0.187 0.530 0.278
N 0.805 0.6... |
Below is a description of a material. | The chemical formula is: Ta2N3O.
The XRD pattern shows main peaks at: 18.9°(0.9), 32.0°(0.25), 33.0°(1.0), 37.4°(0.38), 38.3°(0.07), 46.6°(0.78), 50.7°(0.25), 58.9°(0.2), 61.8°(0.18), 66.9°(0.05), 68.6°(0.25), 69.2°(0.14), 76.6°(0.19), 78.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-35080 | 5.43 5.43 2.80
90 90 120
Ta 0.667 0.333 0.500
Ta 0.333 0.667 0.500
N 0.500 0.500 0.000
N 0.500 0.000 0.000
N 0.000 0.500 0.000
O 1.000 1.000 0.000 |
Below is a description of a material. | The chemical formula is: BiSCl.
The XRD pattern shows main peaks at: 11.9°(0.45), 20.0°(1.0), 24.8°(0.6), 27.0°(0.28), 28.9°(0.16), 29.6°(0.27), 32.5°(0.56), 36.4°(0.43), 41.1°(0.34), 44.1°(0.15), 45.8°(0.31), 46.4°(0.38), 48.8°(0.21), 49.3°(0.14), 51.9°(0.15), 55.6°(0.16), 67.1°(0.1), 68.3°(0.11), 70.4°(0.13), 76.9°(0... | JVASP-134164 | 4.11 5.55 7.42
90 90 90
Bi 0.000 0.000 0.170
Bi 0.500 0.500 0.830
S 0.500 0.000 0.912
S 0.000 0.500 0.088
Cl 0.000 0.500 0.575
Cl 0.500 0.000 0.425 |
Below is a description of a material. | The chemical formula is: TiAlRu2.
The XRD pattern shows main peaks at: 29.3°(0.31), 42.0°(1.0), 52.0°(0.09), 60.8°(0.16), 69.0°(0.1), 76.7°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40033 | 4.31 4.31 4.31
60 60 60
Ti 0.750 0.750 0.750
Al 0.250 0.250 0.250
Ru 0.000 0.000 0.000
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li2Pd.
The XRD pattern shows main peaks at: 24.5°(1.0), 33.1°(0.14), 41.6°(0.59), 43.1°(0.29), 50.2°(0.14), 55.4°(0.19), 61.4°(0.17), 68.2°(0.1), 74.9°(0.08), 78.0°(0.17), 85.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18951 | 4.20 4.20 2.71
90 90 120
Li 0.667 0.333 0.500
Li 0.333 0.667 0.500
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na2HgBi.
The XRD pattern shows main peaks at: 8.7°(1.0), 10.2°(0.39), 14.3°(0.23), 16.9°(0.55), 17.6°(0.31), 20.3°(0.12), 22.2°(0.17), 22.7°(0.14), 25.0°(0.1), 26.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79710 | 12.32 12.34 12.34
60 59 59
Na 0.742 0.000 0.000
Na 0.258 1.000 1.000
Hg -0.000 -0.000 0.000
Bi 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: CdNiPb.
The XRD pattern shows main peaks at: 24.3°(0.2), 28.1°(0.52), 40.2°(1.0), 47.6°(0.1), 49.8°(0.16), 58.2°(0.17), 65.9°(0.21), 73.1°(0.35), 86.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156482 | 4.48 4.48 4.48
60 60 60
Cd 0.250 0.250 0.250
Ni 0.000 0.000 0.000
Pb 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ZrMo2O8.
The XRD pattern shows main peaks at: 23.4°(1.0), 25.0°(0.36), 29.6°(0.23), 30.9°(0.36), 36.7°(0.06), 37.8°(0.16), 39.1°(0.15), 47.8°(0.13), 48.9°(0.12), 49.8°(0.13), 51.2°(0.07), 52.2°(0.08), 53.3°(0.08), 58.0°(0.1), 59.3°(0.09), 61.5°(0.1), 64.3°(0.07), 69.4°(0.08).
Generate atomic st... | JVASP-150933 | 5.81 5.81 5.47
87 87 62
Zr 0.000 0.000 0.000
Mo 0.339 0.339 0.687
Mo 0.661 0.661 0.313
O 0.858 0.351 0.178
O 0.649 0.142 0.822
O 0.142 0.649 0.822
O 0.351 0.858 0.178
O 0.158 0.158 0.726
O 0.842 0.842 0.274
O 0.377 0.377 0.377
O 0.623 0.623 0.623 |
Below is a description of a material. | The chemical formula is: LiHf2Be.
The XRD pattern shows main peaks at: 25.1°(0.89), 38.7°(1.0), 41.5°(0.14), 46.7°(0.2), 53.7°(0.24), 58.0°(0.09), 62.2°(0.16), 64.2°(0.16), 68.2°(0.06), 73.8°(0.14), 77.6°(0.07), 81.2°(0.22), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-72191 | 5.15 5.15 5.15
135 135 64
Li 0.500 0.500 0.000
Hf 0.000 0.000 0.000
Hf 0.250 0.750 0.500
Be 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: VSiPt.
The XRD pattern shows main peaks at: 26.5°(1.0), 30.7°(0.17), 43.9°(0.75), 52.0°(0.48), 63.9°(0.12), 70.4°(0.2), 80.8°(0.23), 86.8°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40823 | 4.12 4.12 4.12
60 60 60
V 0.500 0.500 0.500
Si 0.000 0.000 0.000
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: RuN.
The XRD pattern shows main peaks at: 34.3°(0.32), 34.9°(1.0), 49.7°(0.99), 62.5°(0.27), 72.3°(0.05), 73.3°(0.23), 82.9°(0.18), 83.8°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79497 | 2.97 2.97 5.22
90 90 120
Ru 0.000 0.000 0.500
Ru 0.000 0.000 0.000
N 0.667 0.333 0.750
N 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Ba2CaOsO6.
The XRD pattern shows main peaks at: 18.2°(0.24), 30.0°(1.0), 35.3°(0.06), 42.9°(0.29), 53.2°(0.37), 62.3°(0.18), 70.7°(0.18), 78.6°(0.06), 86.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21422 | 5.96 5.96 5.96
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Ca 0.500 0.500 0.500
Os 0.000 0.000 0.000
O 0.231 0.769 0.769
O 0.231 0.769 0.231
O 0.769 0.231 0.769
O 0.231 0.231 0.769
O 0.769 0.231 0.231
O 0.769 0.769 0.231 |
Below is a description of a material. | The chemical formula is: CeAl.
The XRD pattern shows main peaks at: 24.2°(0.56), 34.5°(1.0), 42.6°(0.17), 49.6°(0.18), 55.9°(0.22), 61.8°(0.36), 72.8°(0.11), 78.0°(0.11), 83.1°(0.16), 88.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16357 | 3.68 3.68 3.68
90 90 90
Ce 0.500 0.500 0.500
Al 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na2MgBe.
The XRD pattern shows main peaks at: 9.9°(0.09), 27.3°(0.08), 29.2°(0.54), 30.2°(0.36), 34.1°(1.0), 39.1°(0.51), 41.2°(0.14), 50.1°(0.35), 56.4°(0.17), 59.2°(0.19), 64.8°(0.1), 65.3°(0.15), 67.6°(0.23), 72.2°(0.05), 86.3°(0.1).
Generate atomic structure description with lattice lengths... | JVASP-71466 | 3.26 3.26 8.89
90 90 90
Na 0.000 0.000 0.973
Na 0.500 0.500 0.311
Mg 0.500 0.500 0.679
Be 0.000 0.000 0.537 |
Below is a description of a material. | The chemical formula is: Rb3DyP2O8.
The XRD pattern shows main peaks at: 11.2°(0.16), 17.8°(0.14), 21.1°(0.14), 28.8°(1.0), 31.2°(0.76), 37.9°(0.09), 38.6°(0.1), 43.0°(0.37), 45.8°(0.06), 54.0°(0.31), 55.5°(0.14), 56.4°(0.26), 65.0°(0.13), 72.6°(0.14), 74.7°(0.11), 89.4°(0.09).
Generate atomic structure description wit... | JVASP-116599 | 5.74 5.74 7.93
90 90 120
Rb 0.333 0.667 0.737
Rb 0.667 0.333 0.263
Rb 0.000 0.000 0.000
Dy 0.000 0.000 0.500
P 0.333 0.667 0.268
P 0.667 0.333 0.732
O 0.333 0.667 0.077
O 0.667 0.333 0.923
O 0.186 0.814 0.338
O 0.814 0.186 0.662
O 0.186 0.372 0.338
O 0.814 0.628 0.662
O 0.628 0.814 0.338
O 0.372 0.186 0.662 |
Below is a description of a material. | The chemical formula is: PrAs5.
The XRD pattern shows main peaks at: 27.0°(0.07), 31.2°(1.0), 44.3°(0.32), 45.0°(0.37), 55.7°(0.2), 65.0°(0.11), 74.3°(0.17), 82.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122635 | 4.03 4.03 10.07
90 90 119
Pr 0.333 0.667 0.917
As 0.000 0.000 0.726
As 0.000 0.000 0.261
As 0.667 0.333 0.107
As 0.667 0.333 0.572
As 0.333 0.667 0.417 |
Below is a description of a material. | The chemical formula is: Hf2NiS4.
The XRD pattern shows main peaks at: 15.4°(0.93), 29.0°(1.0), 31.1°(0.17), 33.0°(0.9), 42.9°(0.67), 47.4°(0.06), 51.4°(0.44), 53.9°(0.16), 56.3°(0.12), 60.1°(0.11), 62.3°(0.11), 64.7°(0.07), 69.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-110248 | 6.74 6.74 6.15
63 63 30
Hf 0.743 0.743 0.255
Hf 0.257 0.257 0.745
Ni 0.000 0.000 0.000
S 0.116 0.116 0.208
S 0.619 0.619 0.717
S 0.381 0.381 0.283
S 0.884 0.884 0.792 |
Below is a description of a material. | The chemical formula is: Sr3WN3.
The XRD pattern shows main peaks at: 12.9°(0.26), 21.1°(0.29), 26.0°(0.27), 28.0°(0.22), 31.0°(1.0), 33.5°(0.35), 34.6°(0.12), 38.6°(0.18), 39.4°(0.16), 42.9°(0.14), 45.9°(0.09), 47.9°(0.08), 48.9°(0.09), 52.7°(0.16), 58.3°(0.17), 59.7°(0.08), 61.5°(0.12), 71.0°(0.12).
Generate atomic s... | JVASP-163912 | 7.91 7.91 5.35
90 90 119
Sr 0.903 0.649 0.250
Sr 0.746 0.097 0.250
Sr 0.351 0.254 0.250
Sr 0.097 0.351 0.750
Sr 0.254 0.903 0.750
Sr 0.649 0.746 0.750
W 0.667 0.333 0.750
W 0.333 0.667 0.250
N 0.887 0.583 0.750
N 0.696 0.113 0.750
N 0.417 0.304 0.750
N 0.113 0.417 0.250
N 0.304 0.887 0.250
N 0.583 0.696 0.250 |
Below is a description of a material. | The chemical formula is: FeSn.
The XRD pattern shows main peaks at: 19.4°(0.09), 28.0°(0.67), 33.9°(0.53), 39.6°(0.26), 40.7°(0.35), 44.5°(1.0), 53.9°(0.33), 57.0°(0.2), 57.8°(0.05), 60.6°(0.11), 71.2°(0.21), 75.5°(0.13), 76.7°(0.18), 78.2°(0.09), 85.4°(0.27), 88.0°(0.18).
Generate atomic structure description with lat... | JVASP-5080 | 5.30 5.30 4.44
90 90 120
Fe 0.500 0.500 0.000
Fe 0.500 0.000 0.000
Fe 0.000 0.500 0.000
Sn 0.000 0.000 0.000
Sn 0.333 0.667 0.500
Sn 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: NaNbO3.
The XRD pattern shows main peaks at: 22.5°(0.79), 32.2°(1.0), 39.6°(0.05), 45.9°(0.34), 46.5°(0.15), 51.7°(0.21), 52.3°(0.14), 57.2°(0.37), 57.6°(0.22), 66.9°(0.1), 67.4°(0.16), 71.7°(0.06), 85.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-21245 | 5.56 5.56 7.92
90 90 90
Na 0.003 0.997 0.750
Na 0.997 0.003 0.250
Na 0.513 0.487 0.750
Na 0.487 0.513 0.250
Nb 0.500 0.000 0.000
Nb 0.000 0.500 0.000
Nb 0.000 0.500 0.500
Nb 0.500 0.000 0.500
O 0.201 0.201 0.500
O 0.799 0.799 0.000
O 0.947 0.463 0.750
O 0.296 0.704 0.956
O 0.704 0.296 0.456
O 0.704 0.296 0.044
O 0.296 ... |
Below is a description of a material. | The chemical formula is: KBa3Fe8As8.
The XRD pattern shows main peaks at: 13.8°(0.12), 27.8°(0.06), 30.9°(1.0), 32.3°(0.14), 35.2°(0.3), 43.1°(0.1), 46.3°(0.36), 54.2°(0.39), 56.7°(0.36), 67.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-119178 | 6.99 8.77 7.85
63 73 97
K 0.000 0.000 0.000
Ba -0.000 0.492 0.754
Ba -0.000 -0.000 0.500
Ba 0.000 0.508 0.246
Fe 0.500 0.875 0.937
Fe 0.500 0.875 0.438
Fe 0.499 0.375 0.688
Fe 0.500 0.375 0.187
Fe 0.500 0.125 0.063
Fe 0.500 0.625 0.813
Fe 0.501 0.625 0.312
Fe 0.500 0.125 0.562
As 0.694 0.173 0.240
As 0.306 0.327 0.510
... |
Below is a description of a material. | The chemical formula is: ZrNb.
The XRD pattern shows main peaks at: 36.5°(1.0), 37.6°(0.46), 50.8°(0.07), 54.3°(0.17), 65.0°(0.13), 67.2°(0.32), 77.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190820 | 3.38 3.38 7.18
90 90 90
Zr 0.250 0.750 0.144
Zr 0.750 0.250 0.856
Nb 0.250 0.750 0.603
Nb 0.750 0.250 0.397 |
Below is a description of a material. | The chemical formula is: LaCoGe3.
The XRD pattern shows main peaks at: 28.8°(0.11), 34.1°(1.0), 36.2°(0.14), 41.2°(0.49), 46.9°(0.1), 50.5°(0.11), 54.4°(0.16), 56.0°(0.16), 59.7°(0.16), 63.8°(0.12), 70.6°(0.21), 71.9°(0.07), 89.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-92341 | 4.38 4.38 5.85
111 111 90
La 0.338 0.338 0.677
Co 0.005 0.005 0.010
Ge 0.596 0.096 0.192
Ge 0.772 0.772 0.545
Ge 0.096 0.596 0.192 |
Below is a description of a material. | The chemical formula is: Y.
The XRD pattern shows main peaks at: 30.9°(1.0), 35.8°(0.48), 51.6°(0.32), 61.3°(0.38), 64.4°(0.11), 75.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187857 | 3.54 3.55 3.55
59 60 60
Y 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: FeF3.
The XRD pattern shows main peaks at: 24.3°(1.0), 33.5°(0.3), 35.9°(0.08), 41.2°(0.28), 43.8°(0.1), 49.9°(0.18), 54.6°(0.33), 57.9°(0.13), 63.0°(0.1), 64.5°(0.14), 70.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25825 | 5.37 5.37 5.37
55 55 55
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
F 0.750 0.384 0.116
F 0.384 0.116 0.750
F 0.250 0.616 0.884
F 0.116 0.750 0.384
F 0.884 0.250 0.616
F 0.616 0.884 0.250 |
Below is a description of a material. | The chemical formula is: Zn3PO2.
The XRD pattern shows main peaks at: 10.5°(0.05), 31.8°(0.1), 34.5°(0.43), 39.3°(1.0), 42.8°(0.08), 46.3°(0.16), 55.0°(0.19), 58.6°(0.3), 64.9°(0.09), 68.2°(0.07), 69.8°(0.06), 72.9°(0.13), 75.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-184526 | 3.15 3.15 8.45
90 90 120
Zn 0.667 0.333 0.708
Zn 0.333 0.667 0.292
Zn 0.000 -0.000 0.000
P 0.000 -0.000 0.500
O 0.667 0.333 0.144
O 0.333 0.667 0.856 |
Below is a description of a material. | The chemical formula is: ZrMnO2.
The XRD pattern shows main peaks at: 17.4°(0.2), 30.8°(0.07), 35.2°(0.33), 35.6°(1.0), 44.2°(0.56), 47.5°(0.3), 53.9°(0.07), 57.7°(0.29), 63.4°(0.14), 64.2°(0.17), 72.2°(0.1), 75.6°(0.21), 82.7°(0.08), 83.6°(0.1), 88.6°(0.06).
Generate atomic structure description with lattice lengths, ... | JVASP-183295 | 2.90 2.90 5.10
90 90 90
Zr 0.500 0.500 0.593
Mn 0.000 -0.000 0.002
O 0.000 0.000 0.404
O 0.500 0.500 0.011 |
Below is a description of a material. | The chemical formula is: TmGa2Ni2.
The XRD pattern shows main peaks at: 23.9°(0.12), 31.6°(0.27), 35.1°(0.93), 36.5°(1.0), 45.3°(0.56), 48.7°(0.05), 51.2°(0.3), 58.5°(0.39), 59.2°(0.06), 65.1°(0.16), 65.9°(0.18), 70.7°(0.23), 76.9°(0.08), 77.8°(0.2), 88.1°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-155500 | 5.73 5.73 5.73
139 139 59
Tm 0.000 0.000 0.000
Ga 0.375 0.375 0.000
Ga 0.625 0.625 0.000
Ni 0.750 0.250 0.500
Ni 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: BeBiTe2.
The XRD pattern shows main peaks at: 12.3°(0.48), 22.2°(0.27), 24.7°(0.54), 28.4°(0.14), 30.3°(0.12), 32.8°(1.0), 38.0°(0.07), 39.5°(0.12), 43.4°(0.24), 45.3°(0.09), 48.9°(0.33), 50.6°(0.37), 52.7°(0.06), 63.1°(0.08), 68.9°(0.24), 73.0°(0.23), 83.7°(0.15).
Generate atomic structure des... | JVASP-68914 | 7.78 7.78 7.78
148 148 44
Be 0.500 0.500 0.000
Bi 0.750 0.250 0.500
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: LiFe2OF5.
The XRD pattern shows main peaks at: 10.5°(0.17), 19.6°(0.34), 22.3°(0.05), 24.6°(1.0), 37.6°(0.1), 39.9°(0.29), 46.0°(0.45), 52.4°(0.11), 53.3°(0.1), 56.0°(0.14), 62.5°(0.2), 67.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-116818 | 8.90 8.90 5.29
80 80 143
Li 0.454 0.546 0.500
Li 0.221 0.779 -0.000
Fe 0.963 0.037 0.500
Fe 0.621 0.379 0.500
Fe 0.288 0.712 0.500
Fe 0.043 0.957 -0.000
O 0.273 0.194 0.551
O 0.806 0.727 0.449
F 0.629 0.868 0.499
F 0.966 0.555 0.465
F 0.132 0.371 0.501
F 0.088 0.507 0.905
F 0.445 0.034 0.535
F 0.194 0.267 0.049
F 0.396... |
Below is a description of a material. | The chemical formula is: He.
The XRD pattern shows main peaks at: 38.1°(0.25), 40.8°(0.25), 43.4°(1.0), 57.1°(0.1), 68.8°(0.1), 76.1°(0.09), 83.2°(0.09), 84.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-148541 | 2.73 2.73 4.42
90 90 120
He 0.333 0.667 0.250
He 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Pm2ZnAu.
The XRD pattern shows main peaks at: 21.0°(0.12), 34.6°(1.0), 40.9°(0.06), 49.8°(0.19), 62.1°(0.38), 73.1°(0.12), 83.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157487 | 5.18 5.18 5.18
60 60 60
Pm 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Zn 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaIn2Pb.
The XRD pattern shows main peaks at: 30.6°(1.0), 34.7°(0.17), 35.8°(0.3), 50.8°(0.23), 51.6°(0.12), 59.7°(0.15), 61.2°(0.27), 63.7°(0.12), 82.8°(0.12), 84.4°(0.06), 86.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179129 | 5.01 5.01 5.17
90 90 90
Ba 0.000 -0.000 0.500
In 0.500 0.000 0.000
In -0.000 0.500 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ir.
The XRD pattern shows main peaks at: 40.2°(1.0), 46.8°(0.49), 68.3°(0.32), 82.4°(0.36), 86.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14588 | 2.75 2.75 2.75
59 60 60
Ir 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrLi.
The XRD pattern shows main peaks at: 12.9°(1.0), 25.1°(0.55), 25.9°(0.22), 28.3°(0.63), 35.8°(0.21), 36.4°(0.41), 38.2°(0.28), 44.7°(0.21), 47.3°(0.14), 51.5°(0.07), 53.3°(0.13), 54.2°(0.09), 58.1°(0.1), 58.6°(0.1), 59.8°(0.23), 64.7°(0.15), 65.9°(0.07), 72.5°(0.08), 77.3°(0.08), 82.8°(0.... | JVASP-139403 | 3.55 3.55 6.87
90 90 90
Sr 0.000 0.000 0.250
Li 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Ac3Ru.
The XRD pattern shows main peaks at: 9.0°(0.11), 25.9°(0.8), 27.3°(0.22), 30.4°(1.0), 42.6°(0.4), 44.5°(0.35), 50.5°(0.13), 51.4°(0.23), 53.2°(0.21), 63.3°(0.13), 68.2°(0.11), 70.4°(0.18), 78.0°(0.07), 79.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-124973 | 4.24 4.24 9.79
90 90 119
Ac 0.667 0.333 0.163
Ac 0.000 0.000 0.500
Ac 0.333 0.667 0.837
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li5AlO4.
The XRD pattern shows main peaks at: 19.7°(0.73), 23.8°(1.0), 27.8°(0.05), 34.0°(0.71), 34.5°(1.0), 37.0°(0.15), 37.3°(0.21), 44.2°(0.06), 46.8°(0.3), 47.6°(0.05), 51.1°(0.13), 57.3°(0.82), 58.6°(0.24), 64.1°(0.08), 67.6°(0.06), 68.7°(0.13), 69.6°(0.19), 78.1°(0.12), 84.0°(0.05), 86.5°... | JVASP-12869 | 4.61 6.30 6.43
90 90 90
Li 0.746 0.489 0.447
Li 0.792 0.250 0.750
Li 0.746 0.489 0.053
Li 0.746 0.011 0.447
Li 0.254 0.989 0.947
Li 0.208 0.750 0.250
Li 0.254 0.511 0.947
Li 0.254 0.989 0.553
Li 0.746 0.011 0.053
Li 0.254 0.511 0.553
Al 0.226 0.250 0.250
Al 0.774 0.750 0.750
O 0.015 0.250 0.483
O 0.015 0.250 0.017
O 0.... |
Below is a description of a material. | The chemical formula is: Tb2InNi2.
The XRD pattern shows main peaks at: 25.0°(0.08), 29.6°(0.42), 34.1°(1.0), 35.1°(0.72), 37.8°(0.12), 38.6°(0.37), 39.1°(0.34), 46.4°(0.24), 49.7°(0.21), 50.5°(0.11), 56.8°(0.19), 58.9°(0.13), 59.5°(0.31), 61.4°(0.07), 65.0°(0.14), 70.4°(0.13), 70.9°(0.1), 73.6°(0.07), 78.1°(0.09), 83.... | JVASP-92624 | 3.67 3.91 7.39
105 90 90
Tb 0.500 0.638 0.276
Tb 0.500 0.362 0.724
In 0.000 0.000 0.000
Ni 0.000 0.801 0.603
Ni 0.000 0.199 0.397 |
Below is a description of a material. | The chemical formula is: Li3Fe3NiO8.
The XRD pattern shows main peaks at: 18.8°(1.0), 37.3°(0.37), 38.9°(0.11), 45.0°(0.62), 49.2°(0.12), 59.2°(0.14), 65.0°(0.16), 66.2°(0.15), 69.4°(0.12), 83.6°(0.08), 85.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111961 | 5.74 5.74 5.74
58 58 58
Li 0.000 0.500 0.000
Li 0.500 0.000 0.000
Li 0.000 0.000 0.500
Fe 0.500 0.000 0.500
Fe 0.000 0.500 0.500
Fe 0.500 0.500 0.000
Ni 0.000 0.000 0.000
O 0.742 0.742 0.742
O 0.238 0.739 0.238
O 0.739 0.238 0.238
O 0.258 0.258 0.258
O 0.238 0.238 0.739
O 0.762 0.261 0.762
O 0.261 0.762 0.762
O 0.762 0... |
Below is a description of a material. | The chemical formula is: Pm2CuGe.
The XRD pattern shows main peaks at: 24.7°(0.13), 35.3°(1.0), 50.8°(0.16), 57.3°(0.06), 63.3°(0.35), 74.6°(0.11), 85.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40915 | 5.09 5.09 5.09
60 60 60
Pm 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Cu 0.250 0.250 0.250
Ge 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ca2VBiO6.
The XRD pattern shows main peaks at: 12.4°(0.65), 19.9°(0.32), 21.9°(0.27), 29.5°(0.8), 29.7°(1.0), 31.0°(0.13), 32.0°(0.17), 34.5°(0.16), 38.0°(0.1), 39.4°(0.14), 40.0°(0.11), 41.3°(0.11), 44.6°(0.16), 45.2°(0.27), 46.5°(0.16), 49.2°(0.19), 51.6°(0.11), 55.6°(0.19), 59.2°(0.15), 59.9... | JVASP-141819 | 7.41 7.41 5.59
90 90 105
Ca 0.301 0.091 0.760
Ca 0.699 0.909 0.260
Ca 0.091 0.301 0.260
Ca 0.909 0.699 0.760
V 0.184 0.816 0.304
V 0.816 0.184 0.804
Bi 0.407 0.593 0.744
Bi 0.593 0.407 0.244
O 0.811 0.189 0.493
O 0.951 0.049 0.923
O 0.351 0.339 0.504
O 0.339 0.351 0.004
O 0.049 0.951 0.423
O 0.189 0.811 0.993
O 0.596 0... |
Below is a description of a material. | The chemical formula is: Mn2P.
The XRD pattern shows main peaks at: 40.6°(1.0), 44.8°(0.69), 49.1°(0.39), 51.1°(0.26), 55.8°(0.15), 56.2°(0.16), 68.9°(0.06), 73.6°(0.22), 74.5°(0.11), 79.4°(0.12), 89.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-150309 | 5.67 5.67 3.57
90 90 120
Mn 0.253 0.000 0.000
Mn 0.000 0.253 0.000
Mn 0.747 0.747 0.000
Mn 0.588 0.000 0.500
Mn 0.000 0.588 0.500
Mn 0.412 0.412 0.500
P 0.333 0.667 0.000
P 0.667 0.333 0.000
P -0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ho2IrRh.
The XRD pattern shows main peaks at: 37.4°(1.0), 54.0°(0.16), 67.5°(0.36), 79.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41021 | 4.81 4.81 4.81
60 60 60
Ho 0.000 0.000 0.000
Ho 0.500 0.500 0.500
Ir 0.250 0.250 0.250
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: NbB.
The XRD pattern shows main peaks at: 20.2°(0.08), 28.7°(0.55), 34.8°(0.99), 40.6°(1.0), 41.0°(0.98), 50.4°(0.29), 55.2°(0.18), 58.0°(0.14), 66.0°(0.11), 66.9°(0.52), 71.0°(0.1), 73.5°(0.33), 78.0°(0.07), 81.9°(0.1), 84.3°(0.1).
Generate atomic structure description with lattice lengths, an... | JVASP-14967 | 3.18 3.33 4.71
110 90 90
Nb 0.750 0.146 0.292
Nb 0.250 0.854 0.708
B 0.750 0.443 0.886
B 0.250 0.557 0.114 |
Below is a description of a material. | The chemical formula is: PaInCu2.
The XRD pattern shows main peaks at: 23.0°(0.12), 26.7°(0.22), 38.1°(1.0), 47.1°(0.07), 54.9°(0.18), 62.1°(0.06), 68.8°(0.35), 81.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79321 | 4.73 4.73 4.73
59 59 59
Pa 0.750 0.750 0.750
In 0.250 0.250 0.250
Cu 0.500 0.500 0.500
Cu -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2CoNiO4.
The XRD pattern shows main peaks at: 19.0°(1.0), 36.3°(0.15), 37.0°(0.26), 38.5°(0.21), 43.9°(0.26), 45.2°(0.44), 64.8°(0.26), 65.8°(0.08), 82.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47029 | 5.76 5.76 5.69
60 60 91
Li 0.500 0.500 0.500
Li 0.000 0.500 0.000
Li 0.500 0.000 0.500
Li 0.500 0.500 0.000
Co 0.000 0.000 0.500
Co 0.000 0.000 0.000
Ni 0.000 0.500 0.500
Ni 0.500 -0.000 0.000
O 0.770 0.770 0.980
O 0.232 0.768 0.482
O 0.768 0.232 0.982
O 0.770 0.770 0.480
O 0.230 0.230 0.520
O 0.232 0.768 0.018
O 0.768... |
Below is a description of a material. | The chemical formula is: HfFe2.
The XRD pattern shows main peaks at: 22.2°(0.21), 36.6°(0.73), 43.2°(1.0), 45.2°(0.12), 65.9°(0.25), 70.4°(0.3), 77.8°(0.2), 89.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14660 | 4.91 4.91 4.91
60 60 60
Hf 0.875 0.875 0.875
Hf 0.125 0.125 0.125
Fe 0.500 0.500 0.500
Fe 0.500 0.500 0.000
Fe 0.000 0.500 0.500
Fe 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: La2PdRh.
The XRD pattern shows main peaks at: 35.0°(1.0), 50.3°(0.18), 62.7°(0.36), 73.9°(0.11), 84.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157110 | 5.13 5.13 5.13
60 60 60
La 0.000 0.000 0.000
La 0.500 0.500 0.500
Pd 0.250 0.250 0.250
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: PaAs2Ru2.
The XRD pattern shows main peaks at: 23.1°(0.18), 30.4°(0.11), 34.1°(0.55), 35.2°(1.0), 43.5°(0.47), 49.8°(0.27), 56.4°(0.28), 57.2°(0.09), 63.2°(0.31), 68.2°(0.16), 73.8°(0.06), 74.5°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-155588 | 5.89 5.89 5.89
138 138 59
Pa 0.000 0.000 0.000
As 0.377 0.377 0.000
As 0.623 0.623 -0.000
Ru 0.750 0.250 0.500
Ru 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: LaAuO3.
The XRD pattern shows main peaks at: 22.0°(0.37), 25.9°(0.22), 27.1°(0.15), 27.9°(0.66), 30.3°(0.61), 31.3°(1.0), 34.0°(0.11), 38.6°(0.33), 40.9°(0.18), 41.7°(0.1), 43.8°(0.27), 49.9°(0.26), 52.4°(0.2), 53.4°(0.12), 54.9°(0.11), 55.5°(0.19), 56.1°(0.1), 64.9°(0.09), 69.1°(0.11), 78.9°(0... | JVASP-163406 | 4.04 5.75 13.15
90 90 90
La 0.265 0.750 0.918
La 0.265 0.250 0.582
La 0.735 0.250 0.082
La 0.735 0.750 0.418
Au 0.069 0.750 0.171
Au 0.069 0.250 0.329
Au 0.931 0.250 0.829
Au 0.931 0.750 0.671
O 0.179 0.500 0.750
O 0.821 0.000 0.250
O 0.821 0.500 0.250
O 0.179 0.000 0.750
O 0.744 0.495 0.921
O 0.744 0.505 0.579
O 0.256... |
Below is a description of a material. | The chemical formula is: NbCrN.
The XRD pattern shows main peaks at: 24.1°(0.09), 31.8°(0.34), 36.6°(0.26), 38.4°(1.0), 42.0°(0.9), 47.6°(0.27), 49.0°(0.05), 56.9°(0.28), 60.9°(0.27), 63.0°(0.06), 66.8°(0.05), 70.4°(0.08), 71.0°(0.07), 73.2°(0.13), 74.3°(0.29), 78.7°(0.13), 80.7°(0.1).
Generate atomic structure descrip... | JVASP-191794 | 3.04 3.04 7.37
90 90 90
Nb 0.500 0.000 0.178
Nb 0.000 0.500 0.822
Cr -0.000 0.500 0.416
Cr 0.500 0.000 0.584
N -0.000 0.500 0.140
N 0.500 0.000 0.860 |
Below is a description of a material. | The chemical formula is: Hg2SO4.
The XRD pattern shows main peaks at: 19.9°(0.69), 20.9°(0.66), 24.4°(0.28), 25.8°(0.41), 26.3°(0.14), 26.9°(0.22), 28.2°(0.21), 29.0°(1.0), 32.8°(0.22), 34.5°(0.28), 34.8°(0.29), 40.1°(0.28), 42.8°(0.18), 44.2°(0.17), 47.7°(0.17), 49.1°(0.12), 50.3°(0.21), 51.6°(0.2), 53.5°(0.17), 54.8°... | JVASP-10130 | 6.34 4.45 8.52
90 92 90
Hg 0.190 0.067 0.470
Hg 0.810 0.067 0.030
Hg 0.810 0.933 0.530
Hg 0.190 0.933 0.970
S 0.500 0.440 0.250
S 0.500 0.560 0.750
O 0.503 0.763 0.607
O 0.497 0.763 0.893
O 0.497 0.237 0.393
O 0.503 0.237 0.107
O 0.696 0.385 0.762
O 0.304 0.385 0.738
O 0.696 0.615 0.262
O 0.304 0.615 0.238 |
Below is a description of a material. | The chemical formula is: Yb3Ga.
The XRD pattern shows main peaks at: 18.5°(0.07), 26.3°(0.06), 32.4°(1.0), 37.6°(0.5), 54.2°(0.35), 64.6°(0.42), 67.8°(0.11), 80.2°(0.05), 89.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128333 | 4.79 4.79 4.79
90 90 90
Yb 0.000 0.500 0.500
Yb 0.500 0.000 0.500
Yb 0.500 0.500 0.000
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrSc3Cu2.
The XRD pattern shows main peaks at: 24.3°(0.08), 27.7°(0.09), 32.2°(0.09), 37.2°(1.0), 39.6°(0.49), 43.3°(0.06), 47.0°(0.06), 57.2°(0.14), 70.3°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190970 | 3.22 3.22 10.99
90 90 90
Zr 0.500 0.500 0.500
Sc -0.000 0.000 -0.000
Sc -0.000 0.000 0.702
Sc 0.000 -0.000 0.298
Cu 0.500 0.500 0.852
Cu 0.500 0.500 0.148 |
Below is a description of a material. | The chemical formula is: NaLi5N2.
The XRD pattern shows main peaks at: 13.5°(0.5), 23.4°(0.96), 24.0°(0.28), 26.5°(0.45), 27.7°(1.0), 33.7°(0.32), 35.2°(0.32), 36.0°(0.22), 36.6°(0.35), 37.0°(0.62), 41.4°(0.2), 43.0°(0.17), 44.7°(0.35), 48.4°(0.88), 49.1°(0.86), 53.3°(0.28), 55.4°(0.16), 56.7°(0.22), 57.3°(0.17), 72.0°... | JVASP-109574 | 3.71 3.81 6.56
86 90 90
Na 0.500 0.212 0.888
Li 0.000 0.952 0.645
Li 0.000 0.586 0.013
Li 0.500 0.025 0.253
Li 0.500 0.500 0.547
Li 0.000 0.496 0.353
N 0.500 0.535 0.208
N 0.000 0.450 0.676 |
Below is a description of a material. | The chemical formula is: KCaCl3.
The XRD pattern shows main peaks at: 13.1°(0.05), 16.7°(0.42), 22.6°(0.37), 24.7°(0.1), 26.4°(0.05), 28.0°(1.0), 33.7°(0.32), 36.5°(0.77), 42.2°(0.23), 43.4°(0.5), 47.6°(0.22), 53.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36935 | 7.22 7.22 7.93
62 62 60
K 0.859 0.859 0.422
K 0.141 0.141 0.578
Ca 0.659 0.659 0.023
Ca 0.341 0.341 0.977
Cl 0.467 0.702 0.768
Cl 0.063 0.467 0.768
Cl 0.702 0.063 0.768
Cl 0.533 0.298 0.232
Cl 0.298 0.937 0.232
Cl 0.937 0.533 0.232 |
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