instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
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Below is a description of a material. | The chemical formula is: LiTiTe.
The XRD pattern shows main peaks at: 10.7°(1.0), 21.5°(0.2), 29.9°(0.55), 31.8°(0.31), 32.6°(0.2), 37.1°(0.2), 42.8°(0.2), 44.2°(0.13), 44.8°(0.35), 48.4°(0.1), 54.0°(0.07), 54.8°(0.18), 62.1°(0.06), 70.4°(0.09), 71.9°(0.08), 74.6°(0.06), 79.7°(0.11).
Generate atomic structure descripti... | JVASP-135397 | 2.99 2.99 8.25
90 90 90
Li 0.000 0.000 0.335
Ti 0.000 0.000 0.670
Te 0.000 0.000 0.004 |
Below is a description of a material. | The chemical formula is: BeInSb2.
The XRD pattern shows main peaks at: 12.3°(0.18), 23.5°(0.22), 24.8°(0.38), 26.6°(0.84), 33.5°(1.0), 34.5°(0.71), 42.2°(0.32), 44.8°(0.5), 48.1°(0.34), 51.2°(0.12), 54.9°(0.16), 55.9°(0.22), 56.8°(0.11), 60.5°(0.28), 67.9°(0.3), 70.4°(0.11), 75.1°(0.16), 80.3°(0.16), 84.8°(0.12), 85.6°... | JVASP-70955 | 3.78 3.78 7.18
90 90 90
Be 0.000 0.000 0.324
In 0.500 0.500 0.794
Sb 0.000 0.000 0.983
Sb 0.500 0.500 0.398 |
Below is a description of a material. | The chemical formula is: SmAs2Au.
The XRD pattern shows main peaks at: 8.7°(0.45), 23.4°(0.07), 28.0°(0.06), 32.2°(0.07), 34.3°(0.06), 35.2°(0.18), 35.7°(1.0), 41.0°(0.06), 41.8°(0.05), 44.3°(0.3), 57.8°(0.18), 64.4°(0.09), 75.9°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-37365 | 4.09 4.09 10.19
90 90 90
Sm 0.500 0.000 0.233
Sm 0.000 0.500 0.767
As 0.500 0.500 0.000
As 0.000 0.000 0.000
As 0.000 0.500 0.310
As 0.500 0.000 0.690
Au 0.500 0.500 0.500
Au 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: MgIn5.
The XRD pattern shows main peaks at: 17.7°(0.06), 24.0°(0.08), 31.0°(0.25), 32.5°(0.27), 35.1°(1.0), 45.5°(0.16), 55.1°(0.16), 59.7°(0.2), 65.5°(0.2), 67.1°(0.13), 85.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109293 | 5.77 5.77 5.51
90 90 120
Mg 0.000 0.000 0.500
In 0.333 0.667 0.500
In 0.000 0.672 0.000
In 0.672 0.000 0.000
In 0.328 0.328 0.000
In 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Pr12Ni6Pb.
The XRD pattern shows main peaks at: 27.9°(0.39), 30.7°(0.39), 33.2°(1.0), 35.6°(0.14), 52.9°(0.28), 54.5°(0.15), 56.1°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170141 | 8.75 8.75 8.75
109 109 109
Pr 0.814 0.693 0.507
Pr 0.186 0.307 0.493
Pr 0.186 0.693 0.879
Pr 0.814 0.307 0.121
Pr 0.693 0.507 0.814
Pr 0.307 0.493 0.186
Pr 0.693 0.879 0.186
Pr 0.307 0.121 0.814
Pr 0.507 0.814 0.693
Pr 0.493 0.186 0.307
Pr 0.121 0.814 0.307
Pr 0.879 0.186 0.693
Ni 0.879 0.379 0.500
Ni 0.121 0.621 0.500... |
Below is a description of a material. | The chemical formula is: Ca3SiBr2.
The XRD pattern shows main peaks at: 13.3°(0.06), 25.1°(0.06), 28.8°(1.0), 30.3°(0.41), 37.0°(0.13), 40.6°(0.12), 41.7°(0.17), 42.3°(0.59), 51.5°(0.12), 52.4°(0.16), 59.6°(0.08), 61.6°(0.09), 68.3°(0.17), 70.8°(0.11), 76.5°(0.09).
Generate atomic structure description with lattice len... | JVASP-56984 | 4.33 5.90 7.61
112 106 90
Ca 0.358 0.358 0.717
Ca 0.000 0.000 0.000
Ca 0.642 0.642 0.283
Si -0.000 0.500 0.000
Br 0.320 0.820 0.640
Br 0.680 0.180 0.360 |
Below is a description of a material. | The chemical formula is: CdIn2Se2S2.
The XRD pattern shows main peaks at: 13.6°(0.19), 22.3°(0.29), 26.2°(1.0), 31.8°(0.48), 41.7°(0.49), 45.6°(0.88), 56.6°(0.11), 66.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-172807 | 7.96 7.96 7.96
90 60 120
Cd 0.250 0.125 0.125
Cd 0.750 0.875 0.875
In 0.506 0.010 0.497
In 0.506 0.497 0.497
In 0.994 0.497 0.010
In 0.994 0.497 0.497
Se 0.018 0.277 0.741
Se 0.018 0.741 0.741
Se 0.482 0.741 0.277
Se 0.482 0.741 0.741
S 0.980 0.720 0.260
S 0.980 0.260 0.260
S 0.520 0.260 0.720
S 0.520 0.260 0.260 |
Below is a description of a material. | The chemical formula is: Rb2LiMoBr6.
The XRD pattern shows main peaks at: 14.5°(0.19), 16.7°(0.09), 29.2°(1.0), 33.8°(0.95), 48.6°(0.65), 57.7°(0.41), 60.5°(0.23), 71.1°(0.1), 81.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102414 | 7.50 7.50 7.50
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Li 0.500 0.500 0.500
Mo 0.000 0.000 0.000
Br 0.754 0.246 0.246
Br 0.246 0.246 0.754
Br 0.246 0.754 0.754
Br 0.246 0.754 0.246
Br 0.754 0.246 0.754
Br 0.754 0.754 0.246 |
Below is a description of a material. | The chemical formula is: NaCr2S4.
The XRD pattern shows main peaks at: 13.2°(1.0), 32.0°(0.06), 33.1°(0.29), 36.0°(0.17), 40.1°(0.47), 42.2°(0.11), 44.1°(0.12), 52.9°(0.11), 54.3°(0.09), 56.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107371 | 7.26 7.26 5.62
72 72 26
Na 0.500 0.500 0.500
Cr 0.752 0.752 0.204
Cr 0.248 0.248 0.796
S 0.361 0.361 0.005
S 0.639 0.639 0.995
S 0.839 0.839 0.517
S 0.161 0.161 0.483 |
Below is a description of a material. | The chemical formula is: LuInNi.
The XRD pattern shows main peaks at: 24.2°(0.09), 28.0°(0.07), 34.5°(0.91), 37.4°(1.0), 42.6°(0.22), 49.6°(0.15), 51.8°(0.14), 57.9°(0.19), 63.7°(0.18), 67.4°(0.11), 69.2°(0.21), 79.7°(0.07), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-108698 | 7.35 7.35 3.68
90 90 120
Lu 0.592 -0.000 0.000
Lu -0.000 0.592 0.000
Lu 0.408 0.408 0.000
In 0.259 -0.000 0.500
In -0.000 0.259 0.500
In 0.741 0.741 0.500
Ni 0.333 0.667 0.500
Ni 0.667 0.333 0.500
Ni 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeSbS.
The XRD pattern shows main peaks at: 15.8°(0.15), 21.8°(0.39), 23.1°(0.18), 29.7°(0.27), 30.5°(0.19), 31.9°(0.32), 33.3°(0.34), 34.2°(0.23), 35.0°(0.95), 35.4°(1.0), 41.2°(0.21), 44.0°(0.12), 47.5°(0.52), 49.4°(0.16), 53.7°(0.36), 54.5°(0.15), 56.9°(0.3), 63.5°(0.11), 66.5°(0.24), 74.0°(... | JVASP-24636 | 6.06 5.94 6.08
90 112 90
Fe 0.698 0.983 0.698
Fe 0.198 0.517 0.698
Fe 0.302 0.017 0.302
Fe 0.802 0.483 0.302
Sb 0.631 0.366 0.853
Sb 0.369 0.634 0.147
Sb 0.131 0.134 0.853
Sb 0.869 0.866 0.147
S 0.169 0.361 0.358
S 0.831 0.639 0.642
S 0.331 0.861 0.642
S 0.669 0.139 0.358 |
Below is a description of a material. | The chemical formula is: ZrVFe.
The XRD pattern shows main peaks at: 35.1°(0.26), 36.0°(0.49), 38.5°(0.79), 41.1°(0.11), 41.5°(0.58), 42.3°(1.0), 42.6°(0.69), 43.6°(0.33), 63.5°(0.09), 65.3°(0.17), 66.2°(0.16), 66.7°(0.15), 67.9°(0.24), 69.5°(0.12), 71.3°(0.27), 72.0°(0.13), 74.2°(0.12), 76.2°(0.21).
Generate atomic st... | JVASP-170004 | 5.00 5.00 8.28
90 90 61
Zr 0.331 0.331 0.566
Zr 0.665 0.665 0.448
Zr 0.665 0.665 0.052
Zr 0.331 0.331 0.934
V 0.843 0.843 0.750
V 0.166 0.662 0.250
V 0.662 0.166 0.250
V 0.166 0.166 0.250
Fe 0.998 0.998 0.502
Fe 0.998 0.998 0.998
Fe 0.835 0.341 0.750
Fe 0.341 0.835 0.750 |
Below is a description of a material. | The chemical formula is: SnCl2.
The XRD pattern shows main peaks at: 19.2°(0.41), 22.4°(0.67), 22.9°(0.36), 25.2°(1.0), 30.1°(0.38), 30.7°(0.24), 32.2°(0.6), 35.6°(0.7), 40.0°(0.33), 40.9°(0.47), 41.7°(0.47), 42.8°(0.62), 47.2°(0.16), 51.6°(0.14), 53.2°(0.13), 53.8°(0.17), 58.6°(0.2), 64.5°(0.2), 69.2°(0.15), 75.8°(0.1... | JVASP-22651 | 4.41 7.75 9.23
90 90 90
Sn 0.750 0.768 0.577
Sn 0.250 0.232 0.423
Sn 0.250 0.732 0.077
Sn 0.750 0.268 0.923
Cl 0.250 0.520 0.844
Cl 0.250 0.143 0.079
Cl 0.250 0.020 0.656
Cl 0.750 0.480 0.156
Cl 0.750 0.857 0.921
Cl 0.750 0.357 0.579
Cl 0.250 0.643 0.421
Cl 0.750 0.980 0.344 |
Below is a description of a material. | The chemical formula is: VAgS2.
The XRD pattern shows main peaks at: 13.4°(0.19), 27.1°(0.48), 30.2°(1.0), 38.4°(0.86), 40.8°(0.06), 47.6°(0.37), 49.8°(0.58), 55.4°(0.24), 57.5°(0.06), 62.7°(0.15), 64.4°(0.2), 69.5°(0.08), 77.7°(0.29), 82.2°(0.07), 88.5°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-182828 | 3.32 3.32 6.58
90 90 90
V 0.500 0.500 0.564
Ag -0.000 0.000 0.086
S -0.000 0.000 0.467
S 0.500 0.500 0.893 |
Below is a description of a material. | The chemical formula is: InSiPt.
The XRD pattern shows main peaks at: 22.2°(0.07), 24.9°(0.27), 33.6°(1.0), 43.9°(0.37), 45.2°(0.11), 52.3°(0.08), 56.4°(0.23), 64.9°(0.22), 74.1°(0.2), 76.0°(0.09), 80.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180089 | 4.12 4.12 4.01
90 90 120
In 0.000 0.000 -0.000
Si 0.667 0.333 0.500
Pt 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Al2CuO4.
The XRD pattern shows main peaks at: 31.0°(0.77), 36.6°(1.0), 55.2°(0.26), 58.9°(0.39), 64.7°(0.5).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11599 | 5.76 5.76 5.76
60 60 60
Al 0.500 0.000 0.500
Al 0.000 0.500 0.500
Al 0.500 0.500 -0.000
Al 0.500 0.500 0.500
Cu 0.125 0.125 0.125
Cu 0.875 0.875 0.875
O 0.735 0.735 0.735
O 0.265 0.265 0.706
O 0.265 0.706 0.265
O 0.706 0.265 0.265
O 0.735 0.294 0.735
O 0.294 0.735 0.735
O 0.265 0.265 0.265
O 0.735 0.735 0.294 |
Below is a description of a material. | The chemical formula is: TiGa3.
The XRD pattern shows main peaks at: 39.3°(1.0), 40.9°(0.23), 48.0°(0.29), 64.8°(0.19), 70.2°(0.08), 73.4°(0.14), 83.6°(0.2), 84.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122718 | 5.16 5.16 3.79
68 111 136
Ti 0.125 0.875 -0.125
Ga 0.375 0.625 0.625
Ga 0.875 0.125 0.125
Ga 0.625 0.375 0.375 |
Below is a description of a material. | The chemical formula is: Ti4CrTe8.
The XRD pattern shows main peaks at: 26.6°(0.06), 27.7°(0.18), 30.1°(1.0), 38.7°(0.27), 47.1°(0.24), 50.4°(0.14), 55.3°(0.11), 56.7°(0.11), 57.2°(0.1), 62.6°(0.05), 76.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146038 | 7.51 7.51 9.22
53 53 62
Ti 0.244 0.244 0.014
Ti 0.756 0.756 0.986
Ti 0.771 0.229 0.500
Ti 0.229 0.771 0.500
Cr 0.500 0.500 0.000
Te 0.540 0.540 0.665
Te 0.052 0.052 0.669
Te 0.042 0.550 0.171
Te 0.550 0.042 0.171
Te 0.450 0.958 0.829
Te 0.958 0.450 0.829
Te 0.948 0.948 0.331
Te 0.460 0.460 0.335 |
Below is a description of a material. | The chemical formula is: PrMnO3.
The XRD pattern shows main peaks at: 22.7°(0.22), 25.4°(0.08), 32.4°(1.0), 34.1°(0.06), 39.7°(0.1), 40.1°(0.12), 46.3°(0.25), 47.8°(0.09), 52.4°(0.06), 53.3°(0.08), 57.9°(0.3), 67.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99020 | 5.51 5.58 7.81
90 90 90
Pr 0.990 0.044 0.250
Pr 0.510 0.544 0.250
Pr 0.010 0.956 0.750
Pr 0.490 0.456 0.750
Mn 0.500 0.000 0.000
Mn 0.000 0.500 0.000
Mn 0.000 0.500 0.500
Mn 0.500 0.000 0.500
O 0.923 0.516 0.750
O 0.423 0.984 0.250
O 0.714 0.288 0.458
O 0.714 0.288 0.042
O 0.214 0.212 0.958
O 0.786 0.788 0.458
O 0.286 ... |
Below is a description of a material. | The chemical formula is: Rb2NaGaCl6.
The XRD pattern shows main peaks at: 15.1°(0.25), 24.8°(0.92), 30.5°(0.75), 35.3°(1.0), 43.6°(0.37), 50.8°(0.64), 60.4°(0.12), 63.4°(0.21), 74.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103208 | 7.19 7.19 7.19
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Na 0.500 0.500 0.500
Ga 0.000 0.000 0.000
Cl 0.765 0.235 0.235
Cl 0.235 0.235 0.765
Cl 0.235 0.765 0.765
Cl 0.235 0.765 0.235
Cl 0.765 0.235 0.765
Cl 0.765 0.765 0.235 |
Below is a description of a material. | The chemical formula is: SiN2F6.
The XRD pattern shows main peaks at: 18.3°(0.45), 19.8°(1.0), 25.5°(0.33), 26.4°(0.17), 27.7°(0.06), 37.1°(0.13), 39.2°(0.06), 40.3°(0.21), 43.6°(0.15), 45.2°(0.49), 49.1°(0.09), 52.4°(0.07), 53.5°(0.1), 57.1°(0.1), 58.3°(0.07), 66.1°(0.08), 68.6°(0.09), 69.4°(0.05), 73.0°(0.07).
Genera... | JVASP-90164 | 4.86 5.28 5.15
119 90 94
Si 0.000 0.000 0.000
N 0.689 0.466 0.733
N 0.311 0.534 0.267
F 0.259 0.790 0.895
F 0.172 0.230 0.885
F 0.172 0.230 0.346
F 0.741 0.210 0.105
F 0.828 0.770 0.115
F 0.828 0.770 0.654 |
Below is a description of a material. | The chemical formula is: Fe3Ge.
The XRD pattern shows main peaks at: 40.6°(0.25), 43.0°(0.28), 46.2°(1.0), 60.7°(0.14), 73.9°(0.15), 81.2°(0.17), 89.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92953 | 4.20 5.13 5.13
120 90 90
Fe 0.750 0.162 0.324
Fe 0.750 0.162 0.838
Fe 0.750 0.676 0.838
Fe 0.250 0.838 0.676
Fe 0.250 0.838 0.162
Fe 0.250 0.324 0.162
Ge 0.750 0.667 0.333
Ge 0.250 0.333 0.667 |
Below is a description of a material. | The chemical formula is: Be2VPb.
The XRD pattern shows main peaks at: 13.9°(1.0), 28.0°(0.2), 29.3°(0.27), 32.5°(0.99), 40.9°(0.63), 41.9°(0.31), 42.5°(0.15), 44.3°(0.27), 51.1°(0.18), 52.4°(0.11), 60.7°(0.11), 61.2°(0.19), 62.6°(0.1), 66.1°(0.12), 68.1°(0.08), 70.6°(0.2), 73.8°(0.07), 75.8°(0.21), 76.9°(0.1), 81.8°(0.... | JVASP-73359 | 3.05 3.05 6.38
90 90 90
Be 0.000 0.000 0.028
Be 0.500 0.500 0.170
V 0.500 0.500 0.814
Pb 0.000 0.000 0.488 |
Below is a description of a material. | The chemical formula is: BaTaSe3.
The XRD pattern shows main peaks at: 14.1°(0.61), 24.6°(0.5), 30.3°(0.07), 32.4°(1.0), 33.6°(0.42), 38.0°(0.19), 39.4°(0.06), 42.1°(0.63), 43.4°(0.11), 49.4°(0.2), 50.5°(0.41), 55.2°(0.21), 61.3°(0.15), 62.0°(0.14), 63.1°(0.07), 67.8°(0.15), 73.3°(0.12), 84.9°(0.19).
Generate atomic st... | JVASP-150819 | 7.23 7.23 5.90
90 90 120
Ba 0.667 0.333 0.750
Ba 0.333 0.667 0.250
Ta 0.000 0.000 0.000
Ta 0.000 0.000 0.500
Se 0.348 0.174 0.250
Se 0.826 0.174 0.250
Se 0.826 0.652 0.250
Se 0.652 0.826 0.750
Se 0.174 0.826 0.750
Se 0.174 0.348 0.750 |
Below is a description of a material. | The chemical formula is: BaP2.
The XRD pattern shows main peaks at: 15.0°(0.17), 16.2°(1.0), 21.1°(0.83), 22.1°(0.44), 26.7°(0.59), 30.2°(0.32), 30.7°(0.39), 34.4°(0.3), 36.1°(0.31), 37.1°(0.38), 40.7°(0.38), 42.2°(0.43), 42.9°(0.12), 46.1°(0.12), 52.5°(0.12), 53.3°(0.12), 56.1°(0.14), 57.2°(0.27), 62.0°(0.13), 74.3°(0... | JVASP-138015 | 5.92 4.22 5.48
90 90 90
Ba 0.467 0.000 0.000
P -0.033 0.000 0.813
P -0.033 0.000 0.187 |
Below is a description of a material. | The chemical formula is: TaTc2W.
The XRD pattern shows main peaks at: 28.3°(0.1), 40.4°(1.0), 58.5°(0.17), 73.5°(0.34), 87.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185588 | 4.46 4.46 4.46
60 60 60
Ta 0.500 0.500 0.500
Tc 0.250 0.250 0.250
Tc 0.750 0.750 0.750
W -0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: YCrO3.
The XRD pattern shows main peaks at: 14.9°(0.16), 29.5°(0.31), 30.1°(0.51), 30.4°(0.55), 33.2°(1.0), 42.6°(0.42), 48.7°(0.12), 52.3°(0.52), 61.5°(0.36), 63.3°(0.15), 69.7°(0.09), 86.5°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9542 | 3.50 3.50 11.87
90 90 120
Y 0.000 0.000 0.500
Y 0.000 0.000 0.000
Cr 0.667 0.333 0.750
Cr 0.333 0.667 0.250
O 0.333 0.667 0.413
O 0.667 0.333 0.913
O 0.667 0.333 0.587
O 0.333 0.667 0.087
O 0.000 0.000 0.250
O 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: SrAl2Rh.
The XRD pattern shows main peaks at: 15.6°(0.28), 22.5°(0.39), 24.2°(0.58), 25.6°(0.31), 31.5°(0.11), 33.3°(0.66), 34.1°(1.0), 40.1°(0.16), 42.9°(0.3), 43.5°(0.3), 49.3°(0.43), 49.9°(0.17), 52.1°(0.17), 55.1°(0.1), 55.8°(0.29), 66.8°(0.14), 67.7°(0.11), 72.5°(0.2), 73.0°(0.1), 88.0°(0.... | JVASP-156174 | 6.06 6.06 7.35
90 90 40
Sr 0.049 0.049 0.250
Sr 0.951 0.951 0.750
Al 0.321 0.321 0.060
Al 0.321 0.321 0.440
Al 0.679 0.679 0.560
Al 0.679 0.679 0.940
Rh 0.782 0.782 0.250
Rh 0.218 0.218 0.750 |
Below is a description of a material. | The chemical formula is: Ba2AuO3.
The XRD pattern shows main peaks at: 13.2°(0.17), 28.3°(0.54), 31.1°(1.0), 39.2°(0.07), 40.5°(0.22), 41.3°(0.08), 48.3°(0.1), 51.8°(0.37), 56.9°(0.16), 58.5°(0.08), 59.2°(0.05), 64.7°(0.12), 66.4°(0.05), 67.9°(0.06), 79.2°(0.14), 82.0°(0.06), 86.2°(0.05).
Generate atomic structure desc... | JVASP-114450 | 7.31 7.31 7.31
150 144 47
Ba 0.146 0.646 0.500
Ba 0.854 0.354 0.500
Au 0.500 0.000 0.500
O 0.000 0.000 0.000
O 0.343 0.843 0.500
O 0.657 0.157 0.500 |
Below is a description of a material. | The chemical formula is: LaNdCo10.
The XRD pattern shows main peaks at: 22.6°(0.05), 30.7°(0.5), 35.9°(0.32), 41.7°(0.35), 42.8°(1.0), 46.2°(0.26), 47.9°(0.07), 59.8°(0.15), 61.3°(0.12), 63.9°(0.19), 69.3°(0.16), 76.2°(0.05), 83.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-120739 | 3.93 5.00 8.68
90 90 90
La 0.000 -0.000 -0.000
Nd 0.000 0.500 0.500
Co 0.000 1.000 0.331
Co 0.000 0.500 0.834
Co 0.000 0.500 0.166
Co 0.000 1.000 0.669
Co 0.500 -0.000 0.500
Co 0.500 0.500 0.000
Co 0.500 0.254 0.254
Co 0.500 0.746 0.746
Co 0.500 0.746 0.254
Co 0.500 0.254 0.746 |
Below is a description of a material. | The chemical formula is: ErCoSn2.
The XRD pattern shows main peaks at: 9.4°(0.07), 25.2°(0.1), 28.6°(0.05), 29.6°(0.08), 31.7°(0.19), 32.6°(1.0), 35.3°(0.31), 38.0°(0.08), 41.3°(0.26), 42.2°(0.24), 43.8°(0.06), 45.0°(0.07), 48.6°(0.14), 53.0°(0.11), 56.1°(0.15), 60.5°(0.17), 62.4°(0.07), 65.6°(0.11), 69.8°(0.11), 71.1°... | JVASP-13953 | 4.37 4.28 9.62
102 90 90
Er 0.250 0.883 0.765
Er 0.750 0.117 0.235
Co 0.750 0.323 0.647
Co 0.250 0.677 0.353
Sn 0.250 0.251 0.502
Sn 0.750 0.749 0.498
Sn 0.750 0.452 0.904
Sn 0.250 0.548 0.096 |
Below is a description of a material. | The chemical formula is: TmIr.
The XRD pattern shows main peaks at: 25.9°(0.47), 37.9°(1.0), 45.7°(0.41), 53.3°(0.07), 56.1°(0.07), 60.9°(0.27), 62.8°(0.08), 72.8°(0.05), 75.2°(0.2), 79.4°(0.24), 84.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126653 | 3.97 3.97 3.28
90 90 120
Tm 0.333 0.667 0.750
Ir 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: LuPIrO.
The XRD pattern shows main peaks at: 11.4°(0.19), 22.8°(0.3), 25.4°(0.27), 32.3°(0.57), 34.2°(1.0), 39.8°(0.48), 41.7°(0.11), 46.2°(0.47), 52.1°(0.14), 53.4°(0.08), 57.8°(0.47), 58.9°(0.23), 63.9°(0.06), 67.3°(0.15), 76.7°(0.05), 77.8°(0.24), 78.3°(0.12), 81.2°(0.12).
Generate atomic st... | JVASP-159717 | 3.93 3.93 7.79
90 90 90
Lu 0.000 0.000 0.130
Lu 0.500 0.500 0.870
P 0.500 0.500 0.328
P 0.000 0.000 0.672
Ir 0.500 0.000 0.500
Ir 0.000 0.500 0.500
O 0.500 0.000 0.000
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BaCuAs2.
The XRD pattern shows main peaks at: 23.9°(0.07), 25.9°(0.11), 27.3°(0.34), 34.1°(0.91), 35.5°(1.0), 39.3°(0.09), 43.3°(0.11), 49.0°(0.32), 53.0°(0.15), 56.2°(0.05), 57.0°(0.09), 59.2°(0.18), 62.0°(0.42), 64.5°(0.09), 71.8°(0.1), 80.3°(0.15), 81.9°(0.14), 82.8°(0.09).
Generate atomic s... | JVASP-179006 | 3.72 3.72 6.88
90 90 90
Ba 0.500 0.500 0.634
Cu 0.000 0.000 0.945
As 0.000 0.000 0.298
As 0.500 0.500 0.133 |
Below is a description of a material. | The chemical formula is: BeFeW2.
The XRD pattern shows main peaks at: 13.2°(0.42), 26.6°(0.19), 35.3°(1.0), 40.4°(0.26), 42.6°(0.93), 46.8°(0.47), 48.8°(0.08), 54.6°(0.11), 63.5°(0.29), 65.3°(0.17), 68.3°(0.16), 74.8°(0.06), 79.3°(0.2), 79.7°(0.11), 82.4°(0.13), 83.9°(0.27), 88.7°(0.07).
Generate atomic structure descr... | JVASP-70984 | 2.75 2.75 6.69
90 90 90
Be 0.000 0.000 0.544
Fe 0.500 0.500 0.713
W 0.000 0.000 0.950
W 0.500 0.500 0.292 |
Below is a description of a material. | The chemical formula is: MnAlOs.
The XRD pattern shows main peaks at: 18.8°(0.54), 32.8°(0.59), 38.2°(0.1), 42.8°(1.0), 44.9°(0.43), 49.1°(0.21), 58.8°(0.18), 60.4°(0.11), 65.4°(0.13), 68.7°(0.08), 75.1°(0.11), 76.9°(0.17), 78.6°(0.06), 81.3°(0.29).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-189600 | 5.12 5.12 5.12
147 147 46
Mn 0.334 0.334 0.000
Os 0.672 0.672 -0.000
Al 0.994 0.994 -0.000 |
Below is a description of a material. | The chemical formula is: Zn2GeS3.
The XRD pattern shows main peaks at: 25.4°(0.35), 28.1°(1.0), 31.8°(0.19), 43.8°(0.41), 47.3°(0.39), 51.3°(0.17), 54.4°(0.26), 55.9°(0.13), 66.4°(0.11), 72.3°(0.05), 85.5°(0.11), 88.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-105953 | 3.84 3.84 10.54
90 90 120
Zn 0.667 0.333 0.352
Zn 0.333 0.667 0.649
Ge 0.000 0.000 0.001
S 0.000 0.000 0.284
S 0.667 0.333 0.583
S 0.333 0.667 0.880 |
Below is a description of a material. | The chemical formula is: NdGe2Rh2.
The XRD pattern shows main peaks at: 16.8°(0.05), 33.3°(0.52), 34.1°(0.08), 34.8°(1.0), 43.3°(0.54), 46.2°(0.16), 48.4°(0.2), 55.7°(0.25), 61.4°(0.17), 62.9°(0.17), 71.7°(0.06), 73.9°(0.21), 87.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-15479 | 4.18 4.18 6.04
110 110 90
Nd 0.000 0.000 0.000
Ge 0.624 0.624 0.248
Ge 0.376 0.376 0.752
Rh 0.250 0.750 0.500
Rh 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: USb2Ru.
The XRD pattern shows main peaks at: 9.6°(0.09), 22.4°(0.15), 29.0°(0.08), 30.3°(0.06), 34.8°(1.0), 35.6°(0.13), 39.0°(0.09), 41.1°(0.36), 51.1°(0.06), 53.9°(0.07), 55.4°(0.07), 58.0°(0.13), 59.4°(0.12), 69.9°(0.07), 70.8°(0.23), 73.4°(0.06).
Generate atomic structure description with l... | JVASP-27343 | 4.40 4.40 9.23
90 90 90
U 0.000 0.500 0.272
U 0.500 0.000 0.728
Sb 0.500 0.500 0.000
Sb 0.000 0.000 0.000
Sb 0.000 0.500 0.675
Sb 0.500 0.000 0.325
Ru 0.500 0.500 0.500
Ru 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ErAuSeO.
The XRD pattern shows main peaks at: 9.2°(0.36), 18.5°(0.56), 27.9°(0.41), 29.4°(0.97), 32.1°(1.0), 33.6°(0.92), 36.2°(0.71), 37.4°(0.61), 43.1°(0.42), 47.2°(0.79), 50.2°(0.47), 54.8°(0.13), 55.6°(0.25), 58.4°(0.34), 60.0°(0.26), 60.9°(0.27), 67.2°(0.15), 76.7°(0.17), 77.2°(0.15), 88.5... | JVASP-159950 | 3.93 3.93 9.58
90 90 90
Er 0.122 0.378 0.113
Er 0.622 0.878 0.887
Au 0.873 0.127 0.500
Au 0.373 0.627 0.500
Se 0.622 0.878 0.275
Se 0.122 0.378 0.725
O 0.622 0.378 0.000
O 0.122 0.878 0.000 |
Below is a description of a material. | The chemical formula is: LiAg2Pb.
The XRD pattern shows main peaks at: 22.5°(0.5), 37.1°(1.0), 43.8°(0.26), 53.5°(0.18), 58.8°(0.11), 66.9°(0.35), 71.6°(0.09), 79.1°(0.11), 83.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38170 | 4.84 4.84 4.84
60 60 60
Li 0.250 0.250 0.250
Ag 0.500 0.500 0.500
Ag 0.000 0.000 0.000
Pb 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaNiIO6.
The XRD pattern shows main peaks at: 15.3°(0.1), 25.1°(1.0), 30.8°(0.11), 34.7°(0.28), 43.4°(0.18), 47.1°(0.42), 51.5°(0.11), 56.7°(0.21), 62.3°(0.1), 63.6°(0.09), 71.1°(0.08), 74.5°(0.09), 75.1°(0.09), 78.9°(0.09), 81.6°(0.07).
Generate atomic structure description with lattice length... | JVASP-107876 | 5.16 5.16 5.80
90 90 120
Ba 0.000 0.000 0.000
Ni 0.333 0.667 0.500
I 0.667 0.333 0.500
O 0.388 0.006 0.689
O 0.994 0.381 0.689
O 0.619 0.612 0.689
O 0.994 0.612 0.311
O 0.619 0.006 0.311
O 0.388 0.381 0.311 |
Below is a description of a material. | The chemical formula is: ZnCl4O.
The XRD pattern shows main peaks at: 15.8°(0.34), 22.5°(0.07), 26.2°(0.56), 32.0°(0.17), 34.8°(0.76), 35.9°(1.0), 41.8°(0.11), 48.0°(0.28), 51.7°(0.3), 53.6°(0.21), 59.1°(0.05), 61.6°(0.35), 63.8°(0.06), 68.6°(0.1), 73.4°(0.19), 76.1°(0.06), 77.7°(0.05), 81.2°(0.05), 82.1°(0.09), 87.2°(... | JVASP-120109 | 5.90 5.90 5.90
95 95 142
Zn 0.060 0.060 0.000
Cl 0.181 0.756 0.817
Cl -0.061 0.364 0.183
Cl 0.364 0.181 0.425
Cl 0.756 -0.061 0.575
O 0.560 0.560 0.000 |
Below is a description of a material. | The chemical formula is: P3Rh.
The XRD pattern shows main peaks at: 17.1°(0.5), 25.7°(0.39), 28.2°(0.35), 34.6°(0.45), 35.2°(0.15), 36.3°(1.0), 37.5°(0.1), 40.2°(0.11), 40.6°(0.15), 49.2°(0.15), 50.0°(0.09), 50.7°(0.34), 51.3°(0.29), 51.9°(0.17), 55.2°(0.15), 57.8°(0.11), 62.1°(0.07), 63.1°(0.09), 66.8°(0.13), 77.1°(0.... | JVASP-123611 | 3.33 3.70 5.73
107 106 90
P 0.593 0.125 0.186
P 0.132 0.547 0.264
P 0.906 0.470 0.813
Rh 0.368 0.857 0.737 |
Below is a description of a material. | The chemical formula is: Zn2In2S5.
The XRD pattern shows main peaks at: 5.8°(0.05), 11.5°(0.2), 23.2°(0.62), 26.6°(0.38), 27.5°(0.13), 28.1°(1.0), 29.7°(0.16), 32.8°(0.36), 34.1°(0.12), 36.7°(0.14), 46.5°(0.71), 52.6°(0.4), 55.2°(0.14), 86.3°(0.11).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-29356 | 15.52 15.52 15.52
14 14 14
Zn 0.687 0.687 0.687
Zn 0.518 0.518 0.518
In 0.103 0.103 0.103
In 0.925 0.925 0.925
S 0.006 0.006 0.006
S 0.469 0.469 0.469
S 0.614 0.614 0.614
S 0.741 0.741 0.741
S 0.870 0.870 0.870 |
Below is a description of a material. | The chemical formula is: Ba4TePd.
The XRD pattern shows main peaks at: 15.7°(0.08), 25.7°(0.24), 30.2°(1.0), 31.6°(0.48), 36.7°(0.07), 45.3°(0.1), 48.2°(0.36), 52.8°(0.33), 62.1°(0.13), 62.9°(0.2), 72.1°(0.05), 74.3°(0.23), 78.0°(0.05), 85.9°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-63917 | 6.93 6.93 6.93
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Te 0.000 0.000 0.000
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PrSnAu2.
The XRD pattern shows main peaks at: 35.2°(1.0), 50.6°(0.17), 63.2°(0.36), 74.4°(0.11), 85.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42059 | 5.10 5.10 5.10
60 60 60
Pr 0.250 0.250 0.250
Sn 0.750 0.750 0.750
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: ErAgSn.
The XRD pattern shows main peaks at: 25.0°(0.1), 32.9°(1.0), 38.4°(0.73), 43.2°(0.17), 51.4°(0.29), 54.9°(0.06), 59.1°(0.07), 64.5°(0.13), 65.9°(0.26), 67.9°(0.07), 69.4°(0.13), 72.7°(0.08), 82.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-56296 | 4.69 4.69 7.34
90 90 120
Er 0.000 0.000 0.755
Er 0.000 0.000 0.255
Ag 0.333 0.667 0.938
Ag 0.667 0.333 0.438
Sn 0.333 0.667 0.534
Sn 0.667 0.333 0.034 |
Below is a description of a material. | The chemical formula is: HoSi2Pt2.
The XRD pattern shows main peaks at: 18.2°(0.21), 22.9°(0.13), 29.9°(0.07), 34.8°(0.14), 35.2°(1.0), 36.9°(0.17), 42.8°(0.36), 46.9°(0.08), 48.2°(0.11), 57.8°(0.19), 62.2°(0.12), 65.3°(0.15), 73.5°(0.25), 74.5°(0.1).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-92425 | 4.22 4.22 5.72
111 111 90
Ho 0.000 0.000 0.000
Si 0.381 0.381 0.762
Si 0.619 0.619 0.238
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: Rb2TlAgF6.
The XRD pattern shows main peaks at: 16.9°(0.08), 19.6°(0.18), 27.8°(1.0), 39.7°(0.33), 49.2°(0.42), 57.5°(0.2), 65.0°(0.19), 72.1°(0.07), 79.0°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109475 | 6.42 6.42 6.42
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Tl 0.000 0.000 0.000
Ag 0.500 0.500 0.500
F 0.757 0.243 0.243
F 0.243 0.243 0.757
F 0.243 0.757 0.757
F 0.243 0.757 0.243
F 0.757 0.243 0.757
F 0.757 0.757 0.243 |
Below is a description of a material. | The chemical formula is: C.
The XRD pattern shows main peaks at: 3.7°(1.0), 7.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30499 | 2.46 2.46 24.10
90 89 120
C 0.000 1.000 0.516
C 1.000 0.000 0.655
C 0.666 0.334 0.655
C 0.334 0.666 0.516 |
Below is a description of a material. | The chemical formula is: Ho5Mg.
The XRD pattern shows main peaks at: 17.8°(0.07), 20.1°(0.07), 29.6°(0.25), 32.7°(0.22), 33.9°(1.0), 44.7°(0.16), 52.6°(0.18), 59.1°(0.21), 63.3°(0.21), 64.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105775 | 6.50 6.50 6.50
55 55 55
Ho 0.500 0.160 0.840
Ho 0.160 0.840 0.500
Ho 0.840 0.500 0.160
Ho 0.333 0.333 0.333
Ho 0.667 0.667 0.667
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaMnO3.
The XRD pattern shows main peaks at: 25.6°(1.0), 31.2°(0.9), 36.7°(0.09), 40.8°(0.65), 41.1°(0.3), 52.2°(0.26), 52.5°(0.26), 55.5°(0.16), 59.7°(0.1), 62.4°(0.24), 65.1°(0.17), 68.9°(0.13), 71.1°(0.12), 77.6°(0.08), 80.0°(0.09), 86.5°(0.1), 88.1°(0.08).
Generate atomic structure descript... | JVASP-11794 | 5.73 5.73 4.89
90 90 120
Ba 0.333 0.667 0.750
Ba 0.667 0.333 0.250
Mn 0.000 0.000 0.500
Mn 0.000 0.000 0.000
O 0.149 0.298 0.250
O 0.298 0.149 0.750
O 0.851 0.149 0.750
O 0.149 0.851 0.250
O 0.851 0.702 0.750
O 0.702 0.851 0.250 |
Below is a description of a material. | The chemical formula is: Rb.
The XRD pattern shows main peaks at: 20.1°(0.33), 22.5°(1.0), 24.7°(0.76), 35.2°(0.1), 36.7°(0.25), 38.1°(0.5), 40.8°(0.2), 45.9°(0.14), 47.1°(0.27), 48.3°(0.12), 56.0°(0.23), 57.1°(0.14), 59.1°(0.13), 63.1°(0.06), 65.0°(0.09), 71.6°(0.08).
Generate atomic structure description with lattice... | JVASP-25384 | 8.84 8.84 8.84
90 90 90
Rb 0.000 0.000 0.000
Rb 0.500 0.250 0.000
Rb 0.500 0.750 0.000
Rb 0.000 0.500 0.250
Rb 0.250 0.000 0.500
Rb 0.750 0.000 0.500
Rb 0.500 0.500 0.500
Rb 0.000 0.500 0.750 |
Below is a description of a material. | The chemical formula is: BPd3.
The XRD pattern shows main peaks at: 33.8°(0.26), 34.5°(0.24), 36.7°(0.25), 37.4°(0.17), 39.3°(0.51), 39.7°(1.0), 40.3°(0.78), 42.0°(0.37), 43.0°(0.21), 44.4°(0.34), 48.5°(0.1), 53.2°(0.12), 64.2°(0.16), 70.5°(0.22), 71.0°(0.17), 73.0°(0.14), 74.4°(0.22), 74.9°(0.1), 78.3°(0.14), 78.8°(0.... | JVASP-23444 | 4.90 5.52 7.70
90 90 90
B 0.565 0.111 0.750
B 0.065 0.389 0.250
B 0.935 0.611 0.750
B 0.435 0.889 0.250
Pd 0.676 0.820 0.928
Pd 0.176 0.680 0.072
Pd 0.824 0.320 0.572
Pd 0.324 0.180 0.428
Pd 0.841 0.038 0.250
Pd 0.341 0.462 0.750
Pd 0.659 0.538 0.250
Pd 0.159 0.962 0.750
Pd 0.676 0.820 0.572
Pd 0.176 0.680 0.428
Pd 0.8... |
Below is a description of a material. | The chemical formula is: Yb2CN2O2.
The XRD pattern shows main peaks at: 10.6°(0.56), 21.4°(0.18), 27.8°(0.18), 29.9°(1.0), 32.3°(0.22), 35.4°(0.45), 43.1°(0.19), 49.2°(0.29), 50.5°(0.08), 52.5°(0.26), 54.2°(0.09), 58.6°(0.15), 60.1°(0.23), 62.0°(0.1), 63.0°(0.1), 74.8°(0.09), 80.0°(0.13), 83.0°(0.1).
Generate atomic st... | JVASP-16899 | 3.70 3.70 8.31
90 90 120
Yb 0.667 0.333 0.174
Yb 0.333 0.667 0.826
C 0.000 0.000 0.500
N 0.000 0.000 0.352
N 0.000 0.000 0.648
O 0.333 0.667 0.099
O 0.667 0.333 0.901 |
Below is a description of a material. | The chemical formula is: CaSn.
The XRD pattern shows main peaks at: 15.4°(0.25), 20.1°(0.53), 25.6°(0.23), 28.7°(0.7), 31.1°(0.22), 36.4°(1.0), 37.7°(0.28), 41.3°(0.22), 43.7°(0.1), 46.3°(0.14), 49.6°(0.11), 52.6°(0.09), 54.1°(0.16), 57.1°(0.17), 59.5°(0.09), 66.5°(0.09), 67.2°(0.16), 72.1°(0.14), 75.0°(0.09), 81.1°(0.... | JVASP-4213 | 4.78 4.37 6.23
90 112 90
Ca 0.133 0.750 0.266
Ca 0.867 0.250 0.734
Sn 0.413 0.750 0.827
Sn 0.587 0.250 0.173 |
Below is a description of a material. | The chemical formula is: CaTiSi.
The XRD pattern shows main peaks at: 11.8°(0.53), 30.3°(0.07), 32.2°(0.52), 32.6°(0.89), 36.1°(0.19), 38.9°(1.0), 42.3°(0.1), 43.4°(0.59), 45.1°(0.07), 53.8°(0.1), 55.0°(0.22), 57.6°(0.18), 58.5°(0.11), 62.1°(0.09), 63.0°(0.19), 71.5°(0.08), 72.8°(0.13), 74.8°(0.08), 76.6°(0.22), 82.7°(... | JVASP-183746 | 4.17 4.17 7.47
90 90 90
Ca 0.500 -0.000 0.346
Ca -0.000 0.500 0.654
Ti 0.000 -0.000 -0.000
Ti 0.500 0.500 -0.000
Si 0.000 0.500 0.218
Si 0.500 0.000 0.782 |
Below is a description of a material. | The chemical formula is: Tm2AlOs.
The XRD pattern shows main peaks at: 22.4°(0.19), 25.9°(0.06), 36.9°(1.0), 43.6°(0.11), 53.2°(0.18), 66.5°(0.36), 78.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41456 | 4.87 4.87 4.87
60 60 60
Tm 0.500 0.500 0.500
Tm 0.000 0.000 0.000
Al 0.250 0.250 0.250
Os 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: InBiS2.
The XRD pattern shows main peaks at: 12.4°(0.17), 24.9°(0.25), 26.2°(0.64), 30.0°(1.0), 42.1°(0.37), 43.7°(0.38), 49.5°(0.13), 51.0°(0.26), 51.7°(0.1), 53.9°(0.2), 62.3°(0.12), 69.4°(0.17), 69.9°(0.09), 71.8°(0.17), 79.1°(0.12).
Generate atomic structure description with lattice lengths... | JVASP-179773 | 7.54 7.54 7.54
31 31 31
In 0.500 0.500 0.500
Bi -0.000 -0.000 -0.000
S 0.741 0.741 0.741
S 0.259 0.259 0.259 |
Below is a description of a material. | The chemical formula is: SrAlGe3.
The XRD pattern shows main peaks at: 18.6°(0.14), 20.5°(0.09), 32.1°(1.0), 33.6°(0.47), 36.9°(0.71), 37.7°(0.06), 41.7°(0.07), 46.3°(0.18), 50.8°(0.31), 51.4°(0.11), 53.2°(0.25), 53.8°(0.09), 63.5°(0.29), 64.5°(0.26), 65.0°(0.1), 73.2°(0.09), 76.7°(0.09), 78.6°(0.08), 87.5°(0.06), 88.3... | JVASP-183137 | 5.89 5.89 5.89
131 131 71
Sr 0.008 0.008 -0.000
Al 0.645 0.645 -0.000
Ge 0.377 0.377 0.000
Ge 0.759 0.259 0.500
Ge 0.259 0.759 0.500 |
Below is a description of a material. | The chemical formula is: Ca7Zn2N6.
The XRD pattern shows main peaks at: 14.6°(0.1), 15.5°(0.18), 21.4°(0.11), 30.7°(1.0), 32.8°(0.61), 33.0°(0.55), 39.3°(0.4), 39.9°(0.42), 40.4°(0.06), 43.2°(0.43), 47.7°(0.18), 51.5°(0.07), 55.7°(0.19), 57.4°(0.07), 60.1°(0.09), 64.8°(0.17), 66.8°(0.07), 73.1°(0.08).
Generate atomic s... | JVASP-132817 | 6.70 11.41 6.07
90 89 31
Ca -0.000 0.500 -0.000
Ca -0.000 0.350 0.500
Ca 0.000 0.650 0.500
Ca 0.710 0.986 0.824
Ca 0.710 0.304 0.824
Ca 0.290 0.014 0.176
Ca 0.290 0.696 0.176
Zn 0.370 0.815 0.636
Zn 0.630 0.185 0.364
N 0.405 0.958 0.771
N 0.405 0.637 0.771
N 0.595 0.042 0.229
N 0.595 0.363 0.229
N 0.637 0.682 0.321
N 0... |
Below is a description of a material. | The chemical formula is: CdNiO2.
The XRD pattern shows main peaks at: 19.6°(0.11), 27.8°(0.09), 34.3°(1.0), 39.8°(0.97), 44.7°(0.05), 57.6°(0.57), 68.7°(0.34), 72.3°(0.19), 85.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107074 | 3.20 3.20 4.52
90 90 90
Cd 0.500 0.500 0.500
Ni 0.000 0.000 0.000
O 0.000 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: HgIrO3.
The XRD pattern shows main peaks at: 32.0°(1.0), 45.8°(0.25), 57.0°(0.41), 66.8°(0.16), 76.0°(0.19), 84.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92267 | 3.96 3.96 3.96
90 90 90
Hg 0.000 0.000 0.000
Ir 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ZrBeB.
The XRD pattern shows main peaks at: 25.4°(0.31), 30.3°(0.82), 40.0°(1.0), 52.3°(0.08), 53.8°(0.22), 60.5°(0.18), 61.6°(0.2), 63.0°(0.09), 69.1°(0.19), 78.3°(0.14), 86.3°(0.07), 87.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111325 | 3.41 3.41 3.50
90 90 119
Zr 0.000 0.000 0.000
Be 0.333 0.667 0.500
B 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CaBe2Cd.
The XRD pattern shows main peaks at: 20.3°(0.41), 22.9°(0.63), 28.8°(0.78), 30.8°(0.32), 37.1°(1.0), 41.2°(0.39), 46.3°(0.11), 46.9°(0.13), 47.7°(0.35), 51.6°(0.07), 52.3°(0.15), 55.9°(0.2), 59.7°(0.11), 64.1°(0.18), 64.8°(0.14), 67.6°(0.12), 72.4°(0.27), 79.1°(0.1), 80.5°(0.1), 86.3°(... | JVASP-70884 | 4.38 4.38 3.88
90 90 90
Ca 0.500 0.500 0.500
Be 0.500 0.000 0.000
Be 0.000 0.500 0.000
Cd 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: MgCrN2.
The XRD pattern shows main peaks at: 20.8°(0.26), 22.1°(0.33), 31.7°(0.67), 35.1°(0.58), 36.4°(1.0), 48.1°(0.26), 56.6°(0.33), 63.8°(0.37), 66.2°(0.05), 68.4°(0.26), 69.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145470 | 5.62 6.53 5.11
90 90 90
Mg 0.591 0.877 0.995
Mg 0.409 0.123 0.495
Mg 0.909 0.377 0.495
Mg 0.091 0.623 0.995
Cr 0.575 0.372 0.003
Cr 0.425 0.628 0.503
Cr 0.925 0.872 0.503
Cr 0.075 0.128 0.003
N 0.561 0.394 0.364
N 0.439 0.606 0.864
N 0.939 0.894 0.864
N 0.061 0.106 0.364
N 0.604 0.857 0.409
N 0.396 0.143 0.909
N 0.896 ... |
Below is a description of a material. | The chemical formula is: NdB2Rh3.
The XRD pattern shows main peaks at: 28.3°(0.08), 34.2°(0.68), 37.9°(1.0), 43.8°(0.44), 48.0°(0.15), 58.6°(0.1), 59.3°(0.29), 66.1°(0.12), 68.5°(0.17), 71.9°(0.28), 78.8°(0.13), 81.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15133 | 5.48 5.48 3.15
90 90 120
Nd 0.000 0.000 0.000
B 0.667 0.333 0.000
B 0.333 0.667 0.000
Rh 0.000 0.500 0.500
Rh 0.500 0.000 0.500
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: InO7.
The XRD pattern shows main peaks at: 16.4°(1.0), 22.1°(0.35), 23.9°(0.3), 24.3°(0.51), 24.7°(0.38), 28.1°(0.48), 30.5°(0.31), 33.2°(0.53), 34.9°(0.54), 35.4°(0.16), 38.0°(0.26), 39.6°(0.15), 44.2°(0.19), 44.8°(0.26), 46.6°(0.12), 47.1°(0.2), 48.9°(0.15), 50.5°(0.17), 54.7°(0.1), 56.9°(0.1... | JVASP-132389 | 4.00 5.15 5.89
67 70 53
In 0.781 0.386 0.710
O -0.520 0.172 0.664
O 0.210 0.695 0.334
O 0.871 0.704 0.344
O 0.723 0.274 0.123
O 0.116 0.816 0.804
O 0.081 0.119 0.197
O 0.738 0.833 0.823 |
Below is a description of a material. | The chemical formula is: Ca2AgPd.
The XRD pattern shows main peaks at: 24.8°(0.26), 35.4°(1.0), 43.7°(0.08), 50.9°(0.17), 63.5°(0.35), 74.8°(0.1), 85.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101544 | 5.08 5.08 5.08
60 60 60
Ca 0.250 0.250 0.250
Ca 0.750 0.750 0.750
Ag 0.500 0.500 0.500
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KPtO3.
The XRD pattern shows main peaks at: 22.2°(0.73), 31.6°(1.0), 39.0°(0.09), 45.3°(0.3), 51.0°(0.32), 56.3°(0.4), 66.0°(0.18), 70.6°(0.16), 75.1°(0.16), 83.7°(0.06), 88.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38213 | 4.00 4.00 4.00
90 90 90
K 0.000 0.000 0.000
Pt 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ca2NbInO6.
The XRD pattern shows main peaks at: 22.2°(0.61), 31.0°(0.26), 31.7°(1.0), 32.3°(0.25), 45.4°(0.37), 50.1°(0.08), 51.1°(0.17), 55.5°(0.19), 56.0°(0.13), 57.1°(0.21), 66.1°(0.08), 70.0°(0.05), 75.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-170848 | 5.55 5.78 7.98
90 89 90
Ca 0.985 0.443 0.247
Ca 0.015 0.557 0.753
Ca 0.485 0.057 0.747
Ca 0.515 0.943 0.253
Nb 0.000 -0.000 0.500
Nb 0.500 0.500 -0.000
In 0.500 0.500 0.500
In 0.000 -0.000 -0.000
O 0.889 0.956 0.740
O 0.184 0.290 0.563
O 0.205 0.312 0.947
O 0.684 0.210 0.063
O 0.111 0.044 0.260
O 0.389 0.544 0.240
O 0.... |
Below is a description of a material. | The chemical formula is: Mn2Hg5.
The XRD pattern shows main peaks at: 19.9°(0.14), 25.3°(0.13), 28.3°(0.79), 29.8°(0.89), 32.4°(0.56), 36.1°(0.5), 37.2°(1.0), 38.4°(0.27), 39.5°(0.18), 40.5°(0.26), 41.6°(0.96), 44.6°(0.54), 47.5°(0.14), 48.4°(0.48), 51.1°(0.23), 62.0°(0.18), 67.9°(0.15), 69.5°(0.15), 71.7°(0.12), 74.5°... | JVASP-153027 | 9.96 9.96 2.99
90 90 90
Mn 0.178 0.678 0.500
Mn 0.822 0.322 0.500
Mn 0.322 0.178 0.500
Mn 0.678 0.822 0.500
Hg 0.000 0.500 0.000
Hg 0.500 0.000 0.000
Hg 0.068 0.202 0.000
Hg 0.932 0.798 0.000
Hg 0.798 0.068 0.000
Hg 0.202 0.932 0.000
Hg 0.432 0.702 0.000
Hg 0.568 0.298 0.000
Hg 0.702 0.568 0.000
Hg 0.298 0.432 0.000 |
Below is a description of a material. | The chemical formula is: Li6Mn3CoO10.
The XRD pattern shows main peaks at: 14.5°(0.07), 16.8°(0.06), 18.8°(1.0), 19.3°(0.07), 37.1°(0.39), 38.7°(0.06), 44.9°(0.71), 48.9°(0.08), 59.2°(0.09), 64.7°(0.16), 65.1°(0.08), 65.8°(0.18), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinat... | JVASP-147249 | 4.91 5.77 6.42
103 97 106
Li 0.800 0.104 0.590
Li 0.594 0.695 0.200
Li 0.207 0.906 0.393
Li 0.992 0.494 0.012
Li 0.406 0.298 0.804
Li 0.601 0.202 0.202
Mn 0.004 0.007 0.008
Mn 0.796 0.592 0.592
Mn 0.401 0.803 0.803
Co 0.199 0.398 0.397
O 0.099 0.936 0.714
O 0.909 0.550 0.323
O 0.498 0.735 0.510
O 0.277 0.334 0.106
O 0.... |
Below is a description of a material. | The chemical formula is: TbH2Br.
The XRD pattern shows main peaks at: 8.6°(0.29), 17.2°(0.28), 25.9°(0.07), 27.4°(0.33), 27.9°(0.1), 29.7°(0.24), 30.9°(1.0), 34.1°(0.32), 34.8°(0.17), 36.0°(0.29), 40.2°(0.19), 47.3°(0.31), 48.2°(0.42), 51.6°(0.1), 58.4°(0.18), 60.9°(0.19), 69.8°(0.09), 79.0°(0.14).
Generate atomic stru... | JVASP-29906 | 10.53 10.53 10.53
20 20 20
Tb 0.886 0.886 0.886
Tb 0.114 0.114 0.114
H 0.813 0.813 0.813
H 0.187 0.187 0.187
H 0.546 0.546 0.546
H 0.454 0.454 0.454
Br 0.718 0.718 0.718
Br 0.282 0.282 0.282 |
Below is a description of a material. | The chemical formula is: ThAl2.
The XRD pattern shows main peaks at: 21.1°(0.18), 23.2°(0.61), 31.6°(1.0), 40.8°(0.29), 43.0°(0.08), 46.4°(0.16), 47.5°(0.1), 49.5°(0.18), 52.5°(0.22), 60.8°(0.19), 64.4°(0.09), 66.0°(0.08), 68.6°(0.23), 71.8°(0.09), 80.6°(0.09), 86.0°(0.06).
Generate atomic structure description with la... | JVASP-18932 | 4.42 4.42 4.20
90 90 119
Th 0.000 0.000 0.000
Al 0.333 0.667 0.500
Al 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: BaBeCl4.
The XRD pattern shows main peaks at: 17.9°(0.37), 20.7°(0.38), 29.4°(0.41), 34.6°(1.0), 36.2°(0.29), 46.0°(0.11), 47.3°(0.18), 52.1°(0.15), 55.6°(0.29), 61.0°(0.18), 64.1°(0.08), 65.1°(0.09), 69.1°(0.07), 72.0°(0.1), 73.0°(0.1), 84.3°(0.08), 87.1°(0.21).
Generate atomic structure descr... | JVASP-180259 | 6.08 6.08 6.08
60 60 60
Ba 0.750 0.750 0.750
Be -0.000 0.000 0.000
Cl 0.876 0.375 0.375
Cl 0.375 0.375 0.876
Cl 0.375 0.876 0.375
Cl 0.375 0.375 0.375 |
Below is a description of a material. | The chemical formula is: LiSmS2.
The XRD pattern shows main peaks at: 16.3°(1.0), 22.3°(0.97), 27.8°(0.4), 31.8°(0.95), 33.0°(0.43), 35.9°(0.57), 40.2°(0.43), 45.6°(0.32), 46.5°(0.6), 48.7°(0.25), 51.3°(0.21), 54.2°(0.15), 57.4°(0.34), 60.8°(0.12), 62.4°(0.22), 66.4°(0.11), 75.5°(0.15), 76.2°(0.14), 78.2°(0.13), 84.9°(... | JVASP-110567 | 3.98 3.98 5.43
90 90 90
Li 0.000 0.000 0.000
Sm 0.500 0.500 0.500
S 0.000 0.000 0.500
S 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NaFeSO4F.
The XRD pattern shows main peaks at: 17.5°(0.48), 18.0°(0.22), 24.2°(0.13), 26.5°(1.0), 28.7°(0.81), 33.7°(0.71), 36.6°(0.12), 38.6°(0.2), 42.1°(0.23), 45.0°(0.14), 49.5°(0.12), 50.1°(0.11), 51.8°(0.4), 54.2°(0.22), 58.2°(0.19), 59.8°(0.18), 62.7°(0.13), 63.7°(0.12), 64.2°(0.11), 68.0... | JVASP-153242 | 5.57 5.57 7.36
75 75 104
Na 0.336 0.664 0.250
Na 0.664 0.336 0.750
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
S 0.681 0.319 0.250
S 0.319 0.681 0.750
O 0.675 0.117 0.147
O 0.883 0.325 0.353
O 0.325 0.883 0.853
O 0.117 0.675 0.647
O 0.744 0.583 0.101
O 0.417 0.256 0.399
O 0.256 0.417 0.899
O 0.583 0.744 0.601
F 0.083 0.9... |
Below is a description of a material. | The chemical formula is: PmMgRh2.
The XRD pattern shows main peaks at: 23.1°(0.24), 38.2°(1.0), 45.2°(0.13), 55.2°(0.18), 60.6°(0.05), 69.1°(0.35), 81.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40853 | 4.71 4.71 4.71
60 60 60
Pm 0.750 0.750 0.750
Mg 0.250 0.250 0.250
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SmCo3Ni2.
The XRD pattern shows main peaks at: 22.1°(0.08), 30.7°(0.54), 36.8°(0.36), 42.7°(0.34), 43.4°(1.0), 45.1°(0.28), 48.6°(0.06), 59.6°(0.18), 62.5°(0.14), 63.9°(0.21), 70.8°(0.25), 78.3°(0.16), 82.1°(0.16), 83.8°(0.07).
Generate atomic structure description with lattice lengths, angles,... | JVASP-156144 | 4.89 4.02 4.89
90 120 90
Sm 0.000 0.500 0.000
Co 0.500 0.000 0.000
Co -0.000 0.000 0.500
Co 0.500 0.000 0.500
Ni 0.667 0.500 0.333
Ni 0.333 0.500 0.667 |
Below is a description of a material. | The chemical formula is: Mg6GaMo.
The XRD pattern shows main peaks at: 16.7°(0.73), 25.0°(0.21), 29.0°(0.09), 33.7°(0.3), 34.7°(0.19), 37.4°(0.33), 38.7°(1.0), 41.2°(0.16), 49.2°(0.14), 51.2°(0.18), 60.5°(0.13), 68.4°(0.2), 73.3°(0.15), 73.9°(0.13).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-92896 | 6.12 6.12 4.81
90 90 119
Mg 0.172 0.836 0.250
Mg 0.664 0.328 0.250
Mg 0.668 0.832 0.250
Mg 0.328 0.651 0.750
Mg 0.849 0.172 0.750
Mg 0.834 0.666 0.750
Ga 0.313 0.187 0.750
Mo 0.172 0.328 0.250 |
Below is a description of a material. | The chemical formula is: PrCdGa.
The XRD pattern shows main peaks at: 27.5°(0.05), 31.1°(1.0), 34.1°(0.89), 36.7°(0.52), 40.2°(0.31), 41.9°(0.21), 50.8°(0.11), 55.0°(0.21), 55.5°(0.3), 59.4°(0.13), 66.2°(0.24), 66.7°(0.09), 67.4°(0.11), 69.1°(0.1), 86.8°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-90282 | 4.49 7.48 7.48
120 90 90
Pr 0.500 0.583 0.000
Pr 0.500 0.417 0.417
Pr 0.500 1.000 0.583
Cd 0.000 0.249 0.000
Cd 0.000 0.751 0.751
Cd 0.000 -0.000 0.249
Ga 0.000 0.333 0.667
Ga 0.000 0.667 0.333
Ga 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: LiAlTe2.
The XRD pattern shows main peaks at: 24.8°(1.0), 28.1°(0.27), 30.0°(0.11), 40.2°(0.17), 41.6°(0.29), 47.8°(0.33), 50.2°(0.15), 50.9°(0.1), 58.1°(0.06), 64.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86463 | 6.35 6.35 7.46
115 115 90
Li 0.750 0.250 0.500
Li 0.500 0.500 -0.000
Al 0.250 0.750 0.500
Al 0.000 0.000 0.000
Te 0.888 0.875 0.250
Te 0.625 0.112 0.750
Te 0.125 0.638 0.750
Te 0.362 0.375 0.250 |
Below is a description of a material. | The chemical formula is: AgSI2.
The XRD pattern shows main peaks at: 11.4°(0.3), 22.2°(0.09), 23.0°(0.81), 25.0°(0.48), 31.6°(1.0), 33.7°(0.1), 39.4°(0.78), 41.6°(0.46), 45.3°(0.34), 47.7°(0.09), 51.3°(0.32), 52.4°(0.16), 57.7°(0.09), 63.2°(0.26), 64.5°(0.17), 65.9°(0.11), 70.8°(0.13), 74.9°(0.15), 79.6°(0.2), 82.3°(0.... | JVASP-136137 | 4.01 4.01 7.74
90 90 90
Ag 0.000 0.000 0.175
S 0.500 0.500 0.770
I 0.000 0.000 0.784
I 0.500 0.500 0.271 |
Below is a description of a material. | The chemical formula is: ZrInAu.
The XRD pattern shows main peaks at: 23.7°(0.58), 39.2°(1.0), 46.4°(0.29), 56.7°(0.18), 71.1°(0.36), 84.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40806 | 4.59 4.59 4.59
60 60 59
Zr 0.500 0.500 0.500
In 0.000 0.000 0.000
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: GaAgS2.
The XRD pattern shows main peaks at: 12.8°(0.06), 25.7°(0.31), 29.0°(1.0), 30.0°(0.38), 33.5°(0.2), 36.0°(0.37), 42.0°(0.7), 45.4°(0.3), 50.8°(0.5), 52.8°(0.07), 56.9°(0.11), 57.8°(0.2), 59.6°(0.11), 68.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordi... | JVASP-79760 | 3.59 3.59 7.24
75 75 60
Ga 0.002 0.002 0.995
Ag 0.845 0.845 0.465
S 0.729 0.729 0.812
S 0.265 0.265 0.205 |
Below is a description of a material. | The chemical formula is: Ti.
The XRD pattern shows main peaks at: 39.4°(1.0), 57.0°(0.14), 71.5°(0.28), 84.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25327 | 2.80 2.80 2.80
109 109 109
Ti 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NiHg.
The XRD pattern shows main peaks at: 28.3°(0.32), 40.5°(1.0), 50.1°(0.09), 58.6°(0.16), 66.3°(0.12), 73.6°(0.32), 87.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78368 | 3.15 3.15 3.15
90 90 90
Ni 0.500 0.500 0.500
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sm2Mg.
The XRD pattern shows main peaks at: 13.0°(0.21), 25.5°(0.3), 26.1°(0.1), 31.6°(1.0), 35.1°(0.37), 37.6°(0.07), 39.6°(0.13), 44.3°(0.1), 50.5°(0.13), 54.0°(0.22), 60.9°(0.29), 66.1°(0.11), 66.9°(0.11), 84.9°(0.06), 87.6°(0.05), 88.4°(0.05).
Generate atomic structure description with latt... | JVASP-79110 | 3.61 3.61 7.29
104 104 90
Sm 0.355 0.439 0.711
Sm 0.034 0.117 0.067
Mg 0.694 0.778 0.389 |
Below is a description of a material. | The chemical formula is: BaZnCl2.
The XRD pattern shows main peaks at: 14.3°(0.16), 20.6°(0.12), 25.1°(0.65), 28.8°(0.2), 29.3°(1.0), 32.7°(0.1), 35.6°(0.79), 41.5°(0.3), 41.8°(0.35), 49.4°(0.21), 51.6°(0.15), 53.5°(0.09), 56.1°(0.42), 60.7°(0.12), 63.7°(0.16), 68.8°(0.16), 72.4°(0.1), 76.2°(0.1), 79.2°(0.19), 87.3°(0.... | JVASP-114550 | 4.32 4.32 6.21
90 90 90
Ba 0.500 0.500 0.581
Zn 0.000 0.000 0.945
Cl 0.000 0.000 0.401
Cl 0.500 0.500 0.083 |
Below is a description of a material. | The chemical formula is: ErMgPd2.
The XRD pattern shows main peaks at: 23.1°(0.26), 38.1°(1.0), 45.0°(0.15), 55.0°(0.17), 68.8°(0.32), 81.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104845 | 4.72 4.72 4.72
60 60 59
Er 0.500 0.500 0.500
Mg 0.000 0.000 0.000
Pd 0.250 0.250 0.250
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CaAs2Ru2.
The XRD pattern shows main peaks at: 17.0°(0.86), 22.8°(0.19), 33.4°(0.54), 34.7°(1.0), 42.9°(0.77), 46.3°(0.85), 55.5°(0.06), 61.8°(0.27), 62.3°(0.24), 72.6°(0.07), 81.1°(0.3), 88.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-15610 | 4.21 4.21 6.00
110 110 90
Ca 0.000 0.000 0.000
As 0.368 0.368 0.735
As 0.632 0.632 0.265
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: BaTaCuO5.
The XRD pattern shows main peaks at: 10.3°(0.3), 20.6°(0.21), 23.3°(0.17), 25.6°(0.76), 31.3°(1.0), 33.2°(0.41), 34.9°(0.12), 46.2°(0.31), 47.7°(0.3), 48.6°(0.12), 52.5°(0.07), 54.9°(0.21), 58.2°(0.45), 58.9°(0.18), 69.8°(0.09), 70.5°(0.08), 78.4°(0.13), 79.1°(0.14), 79.5°(0.08), 87.8... | JVASP-8410 | 3.81 3.81 8.61
90 90 90
Ba 0.000 0.000 0.975
Ta 0.500 0.500 0.302
Cu 0.500 0.500 0.713
O 0.500 0.000 0.345
O 0.000 0.500 0.345
O 0.500 0.000 0.755
O 0.000 0.500 0.755
O 0.500 0.500 0.085 |
Below is a description of a material. | The chemical formula is: BeOsRh2.
The XRD pattern shows main peaks at: 13.4°(0.23), 26.9°(0.13), 32.5°(0.24), 35.3°(0.39), 40.9°(0.17), 42.7°(1.0), 46.6°(0.44), 53.2°(0.06), 54.7°(0.08), 55.5°(0.07), 63.7°(0.17), 68.1°(0.13), 75.3°(0.1), 79.0°(0.07), 80.5°(0.14), 82.6°(0.08), 83.8°(0.27).
Generate atomic structure desc... | JVASP-70813 | 2.76 2.76 6.62
90 90 90
Be 0.000 0.000 0.492
Os 0.500 0.500 0.720
Rh 0.000 0.000 0.994
Rh 0.500 0.500 0.294 |
Below is a description of a material. | The chemical formula is: V2MoO8.
The XRD pattern shows main peaks at: 18.3°(0.44), 21.9°(1.0), 24.7°(0.78), 27.6°(0.4), 28.7°(0.15), 33.2°(0.33), 33.6°(0.29), 35.5°(0.16), 40.5°(0.15), 44.6°(0.21), 46.9°(0.18), 49.6°(0.18), 51.6°(0.15), 52.3°(0.13), 53.3°(0.09), 54.9°(0.13), 57.0°(0.15), 57.8°(0.08), 66.7°(0.08), 68.9°... | JVASP-141557 | 9.86 9.86 4.06
90 90 158
V 0.312 0.688 0.960
V 0.688 0.312 0.960
Mo 0.500 0.500 0.983
O 0.500 0.500 0.562
O 0.209 0.791 0.042
O 0.403 0.597 0.054
O 0.687 0.313 0.561
O 0.791 0.209 0.042
O 0.313 0.687 0.561
O 0.597 0.403 0.054
O 0.000 0.000 0.074 |
Below is a description of a material. | The chemical formula is: CdFe2As.
The XRD pattern shows main peaks at: 24.5°(0.08), 40.6°(1.0), 58.8°(0.16), 73.9°(0.31), 87.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75670 | 4.44 4.44 4.44
60 60 60
Cd 0.750 0.750 0.750
Fe 0.000 0.000 0.000
Fe 0.250 0.250 0.250
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: FeSb4O12.
The XRD pattern shows main peaks at: 23.9°(1.0), 24.4°(0.5), 32.9°(0.7), 35.1°(0.17), 35.9°(0.3), 38.7°(0.07), 43.2°(0.14), 43.8°(0.08), 48.9°(0.17), 50.0°(0.08), 53.5°(0.19), 54.1°(0.17), 56.7°(0.14), 58.1°(0.07), 61.6°(0.06), 62.6°(0.12), 63.5°(0.1), 64.9°(0.06).
Generate atomic str... | JVASP-44991 | 5.00 5.49 7.50
83 89 91
Fe -0.001 0.392 0.707
Sb 0.999 0.007 0.030
Sb 0.506 0.541 0.490
Sb 0.012 0.005 0.500
Sb 0.490 0.534 0.017
O 0.319 0.207 0.083
O 0.157 0.362 0.473
O 0.832 0.352 0.928
O 0.328 0.537 0.752
O 0.656 0.512 0.258
O 0.827 0.691 0.606
O 0.120 0.076 0.758
O 0.677 0.848 0.936
O 0.839 0.017 0.271
O 0.714 0.... |
Below is a description of a material. | The chemical formula is: TaCoP.
The XRD pattern shows main peaks at: 19.3°(0.19), 27.9°(0.49), 29.2°(0.26), 38.8°(1.0), 40.8°(0.92), 41.6°(0.47), 46.4°(0.23), 50.7°(0.28), 51.9°(0.08), 60.4°(0.1), 61.0°(0.15), 65.9°(0.08), 67.6°(0.22), 71.1°(0.11), 72.7°(0.07), 76.6°(0.19), 80.2°(0.07), 82.6°(0.08), 87.4°(0.1), 88.6°(0... | JVASP-153335 | 3.60 6.12 6.97
90 90 90
Ta 0.250 0.025 0.828
Ta 0.750 0.475 0.328
Ta 0.750 0.975 0.172
Ta 0.250 0.525 0.672
Co 0.250 0.148 0.435
Co 0.750 0.352 0.935
Co 0.750 0.852 0.565
Co 0.250 0.648 0.065
P 0.250 0.279 0.121
P 0.750 0.221 0.621
P 0.750 0.721 0.879
P 0.250 0.779 0.379 |
Below is a description of a material. | The chemical formula is: Mn3O5F.
The XRD pattern shows main peaks at: 27.6°(1.0), 28.6°(0.97), 36.6°(0.6), 40.2°(0.16), 41.5°(0.08), 42.4°(0.15), 44.5°(0.06), 54.7°(0.3), 55.3°(0.28), 56.1°(0.37), 57.0°(0.17), 59.1°(0.16), 63.8°(0.16), 65.0°(0.09), 66.5°(0.09), 70.5°(0.25), 71.0°(0.19), 86.7°(0.06).
Generate atomic str... | JVASP-48682 | 7.12 5.34 5.34
71 71 71
Mn 0.843 0.669 0.669
Mn 0.671 0.348 0.348
Mn 0.329 0.652 0.652
Mn 0.157 0.331 0.331
Mn 0.500 0.000 -0.000
Mn 0.000 0.000 0.000
O 0.000 0.696 0.304
O -0.000 0.304 0.696
O 0.671 0.641 0.032
O 0.329 0.968 0.359
O 0.372 0.431 0.431
O 0.628 0.569 0.569
O 0.958 0.235 0.235
O 0.329 0.359 0.968
O 0.671 ... |
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