mp-14422-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 19.8135287399999989, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 19.9269066600000002 ] # c
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coordinates: [ 0.6249680200000000, 0.5314428600000000, 0.3761415100000000 ]
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- symbol: Ca # 196
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- symbol: Ca # 201
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.9979604900000000 ]
mass: 40.078000
- symbol: Ca # 202
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0020395100000000 ]
mass: 40.078000
- symbol: Ca # 203
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2520395100000000 ]
mass: 40.078000
- symbol: Ca # 204
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2479604900000000 ]
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coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
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- symbol: Ca # 209
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.9979604900000000 ]
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- symbol: Ca # 210
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0020395100000000 ]
mass: 40.078000
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coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2520395100000000 ]
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- symbol: Ca # 212
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2479604900000000 ]
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coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 214
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
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- symbol: Ca # 215
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
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- symbol: Ca # 217
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.4979604900000000 ]
mass: 40.078000
- symbol: Ca # 218
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5020395100000000 ]
mass: 40.078000
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coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7520395100000000 ]
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coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7479604900000000 ]
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- symbol: Ca # 221
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 40.078000
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coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 223
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
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coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
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poscar_order:
- 1
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The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.